diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.out b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.out
index ccb1dec72..502a4cd97 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.out
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.out
@@ -1,10 +1,12 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,27 +58,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -104,19 +106,20 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "abf" instance.
 colvars:   # name = "abf1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
 colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
 colvars:   # applyBias = on [default]
-colvars:   # updateBias = on [default]
 colvars:   # hideJacobian = off [default]
 colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
 colvars:   # fullSamples = 10
+colvars:   # minSamples = 5 [default]
 colvars:   # inputPrefix =  [default]
 colvars:   # historyFreq = 0 [default]
 colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # integrate = on [default]
 colvars:   Finished ABF setup.
@@ -125,16 +128,14 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
-colvars:   Prepared sample and gradient buffers at step 0.
+colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
 colvars: Saving collective variables state to "test.colvars.state".
-colvars: Resetting the Collective Variables module.
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.state.stripped b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.state.stripped
index 814e325f5..7c60a0d34 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.state.stripped
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.state.stripped
@@ -5,13 +5,13 @@ configuration {
 
 colvar {
   name one
-  x  3.20036069218762e+00
+  x       3.2003843562355
 }
 
 abf {
   configuration {
-    step 20
-    name abf1
+step 20
+name abf1
   }
 
 samples
@@ -20,8 +20,8 @@ samples
  0 0 0 0
 
 gradient
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.12776581376024e-01 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0 0 0 0 0 0 -0.10385485654788 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0
 }
 
diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.traj b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.traj
index 31bc87f2f..1c9b3d776 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.traj
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.colvars.traj
@@ -5,18 +5,18 @@
            3    3.20405779931486e+00  0.00000000000000e+00 
            4    3.20488715757478e+00  0.00000000000000e+00 
            5    3.20630753860023e+00  0.00000000000000e+00 
-           6    3.20822521484009e+00 -6.61626791923408e+00 
-           7    3.21041717634450e+00 -1.27156541500808e+01 
-           8    3.21265147474750e+00 -1.78199101059935e+01 
-           9    3.21470018041825e+00 -2.15984911523814e+01 
-          10    3.21635524474136e+00 -2.38649655797079e+01 
-          11    3.21744175542164e+00 -2.04771085292232e+01 
-          12    3.21789227153408e+00 -1.70074606132688e+01 
-          13    3.21766748124389e+00 -1.36104049871579e+01 
-          14    3.21676135390922e+00 -1.04308363259766e+01 
-          15    3.21520071953742e+00 -7.58252414070870e+00 
-          16    3.21304286766655e+00 -5.14775867496289e+00 
-          17    3.21037093904356e+00 -3.17629358378122e+00 
-          18    3.20728794724505e+00 -1.68764750172374e+00 
-          19    3.20391020908566e+00 -6.75514681148352e-01 
-          20    3.20036069218762e+00 -1.12776581376024e-01 
+           6    3.20822521484009e+00 -6.61157190854750e+00 
+           7    3.21041724907750e+00 -1.27050301328157e+01 
+           8    3.21265178240395e+00 -1.78028628544160e+01 
+           9    3.21470098068744e+00 -2.15753129933168e+01 
+          10    3.21635688320852e+00 -2.38366465889628e+01 
+          11    3.21744464629897e+00 -2.04504671342194e+01 
+          12    3.21789678756116e+00 -1.69832533952049e+01 
+          13    3.21767393972780e+00 -1.35890910889714e+01 
+          14    3.21677000635471e+00 -1.04125653142527e+01 
+          15    3.21521174831218e+00 -7.56715843574337e+00 
+          16    3.21305638863422e+00 -5.13491652636543e+00 
+          17    3.21038700938995e+00 -3.16541313007834e+00 
+          18    3.20730657726304e+00 -1.67806747099744e+00 
+          19    3.20393137633088e+00 -6.66563054214209e-01 
+          20    3.20038435623547e+00 -1.03854856547883e-01 
diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.grad b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.grad
index b29f49b8a..2291bdea6 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.grad
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.grad
@@ -7,7 +7,7 @@
   1.75000000000000e+00   0.00000000000000e+00
   2.25000000000000e+00   0.00000000000000e+00
   2.75000000000000e+00   0.00000000000000e+00
-  3.25000000000000e+00  -1.12776581375979e-01
+  3.25000000000000e+00  -1.03854856547883e-01
   3.75000000000000e+00   0.00000000000000e+00
   4.25000000000000e+00   0.00000000000000e+00
   4.75000000000000e+00   0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.pmf b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.pmf
index 2b0f3c6f5..8dd132ee4 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.pmf
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.pmf
@@ -1,13 +1,13 @@
 # 1
 # -2.50000000000000e-01  5.00000000000000e-01         21  0
 
-  0.00000000000000e+00   5.63882906879895e-02
-  5.00000000000000e-01   5.63882906879895e-02
-  1.00000000000000e+00   5.63882906879895e-02
-  1.50000000000000e+00   5.63882906879895e-02
-  2.00000000000000e+00   5.63882906879895e-02
-  2.50000000000000e+00   5.63882906879895e-02
-  3.00000000000000e+00   5.63882906879895e-02
+  0.00000000000000e+00   5.19274282739416e-02
+  5.00000000000000e-01   5.19274282739416e-02
+  1.00000000000000e+00   5.19274282739416e-02
+  1.50000000000000e+00   5.19274282739416e-02
+  2.00000000000000e+00   5.19274282739416e-02
+  2.50000000000000e+00   5.19274282739416e-02
+  3.00000000000000e+00   5.19274282739416e-02
   3.50000000000000e+00   0.00000000000000e+00
   4.00000000000000e+00   0.00000000000000e+00
   4.50000000000000e+00   0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.out b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.out
index f235c1e6b..62b5a9a56 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.out
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.out
@@ -1,10 +1,13 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: Will read input state from file "test.colvars.state"
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,27 +59,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -104,19 +107,20 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "abf" instance.
 colvars:   # name = "abf1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
 colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
 colvars:   # applyBias = on [default]
-colvars:   # updateBias = on [default]
 colvars:   # hideJacobian = off [default]
 colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
 colvars:   # fullSamples = 10
+colvars:   # minSamples = 5 [default]
 colvars:   # inputPrefix =  [default]
 colvars:   # historyFreq = 0 [default]
 colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # integrate = on [default]
 colvars:   Finished ABF setup.
@@ -125,21 +129,19 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state".
-colvars:   Restarting collective variable "one" from value: 3.20036
-colvars:   Restarting abf bias "abf1" from step number 20.
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "one" from value: 3.20038
+colvars:   Restarted abf bias "abf1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
 colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
-colvars:   Prepared sample and gradient buffers at step 20.
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
 colvars: Saving collective variables state to "test.restart.colvars.state".
-colvars: Resetting the Collective Variables module.
+colvars: Saving collective variables state to "test.restart.colvars.state".
diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.state.stripped b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.state.stripped
index 59f390b59..b9f26a9c1 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.state.stripped
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.state.stripped
@@ -5,13 +5,13 @@ configuration {
 
 colvar {
   name one
-  x  3.17582252688381e+00
+  x       3.1758939206034
 }
 
 abf {
   configuration {
-    step 40
-    name abf1
+step 40
+name abf1
   }
 
 samples
@@ -20,8 +20,8 @@ samples
  0 0 0 0
 
 gradient
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -8.67716293178495e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
+ 0 0 0 0 0 0 -8.6637911275798 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0
 }
 
diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.traj b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.traj
index 82200b242..ced9762f9 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.traj
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                   fa_one                
-          20    3.20036076583879e+00 -1.12776581376024e-01 
-          21    3.19676250595523e+00 -1.12776581376024e-01 
-          22    3.19323015858381e+00 -2.99226657105897e-01 
-          23    3.18986878033029e+00 -7.71570670388436e-01 
-          24    3.18676635816465e+00 -1.45966444381162e+00 
-          25    3.18399012323985e+00 -2.29255009605800e+00 
-          26    3.18158461659959e+00 -3.20291155852885e+00 
-          27    3.17957172980453e+00 -4.13119762789999e+00 
-          28    3.17795242533882e+00 -5.02830487271041e+00 
-          29    3.17670962516017e+00 -5.85665418044438e+00 
-          30    3.17581173522468e+00 -6.58995308174671e+00 
-          31    3.17521643416185e+00 -7.21224165778954e+00 
-          32    3.17487456266985e+00 -7.71677976467746e+00 
-          33    3.17473400751618e+00 -8.10491399457095e+00 
-          34    3.17474340422162e+00 -8.38478985628265e+00 
-          35    3.17485538125568e+00 -8.56974337269324e+00 
-          36    3.17502906896877e+00 -8.67642273989548e+00 
-          37    3.17523173654562e+00 -8.72292739505557e+00 
-          38    3.17543964478384e+00 -8.72734418672621e+00 
-          39    3.17563832893481e+00 -8.70683028310459e+00 
-          40    3.17582252688381e+00 -8.67716293178495e+00 
+          20    3.20038442890979e+00 -1.03854856547880e-01 
+          21    3.19678862154174e+00 -1.03854856547880e-01 
+          22    3.19325868201096e+00 -2.89577637067747e-01 
+          23    3.18989968114783e+00 -7.61101440554271e-01 
+          24    3.18679962469704e+00 -1.44844736047144e+00 
+          25    3.18402576202599e+00 -2.28077446479501e+00 
+          26    3.18162264923830e+00 -3.19083007934240e+00 
+          27    3.17961218770411e+00 -4.11907208902965e+00 
+          28    3.17799534343587e+00 -5.01636137209204e+00 
+          29    3.17675503558160e+00 -5.84505314310151e+00 
+          30    3.17585966166561e+00 -6.57877537042113e+00 
+          31    3.17526688749274e+00 -7.20148861595175e+00 
+          32    3.17492753806785e+00 -7.70638297502586e+00 
+          33    3.17478948326253e+00 -8.09475011416048e+00 
+          34    3.17480134217557e+00 -8.37469681855967e+00 
+          35    3.17491572893043e+00 -8.55953599790606e+00 
+          36    3.17509176298755e+00 -8.66590727775137e+00 
+          37    3.17529670713715e+00 -8.71191545508902e+00 
+          38    3.17550682085422e+00 -8.71566657237990e+00 
+          39    3.17570764320513e+00 -8.69435074482412e+00 
+          40    3.17589392060342e+00 -8.66379112757977e+00 
diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.grad b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.grad
index ec20a8621..7d7f6dc06 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.grad
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.grad
@@ -7,7 +7,7 @@
   1.75000000000000e+00   0.00000000000000e+00
   2.25000000000000e+00   0.00000000000000e+00
   2.75000000000000e+00   0.00000000000000e+00
-  3.25000000000000e+00  -8.67716293178499e+00
+  3.25000000000000e+00  -8.66379112757977e+00
   3.75000000000000e+00   0.00000000000000e+00
   4.25000000000000e+00   0.00000000000000e+00
   4.75000000000000e+00   0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.pmf b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.pmf
index 980be4de1..18c4a1926 100644
--- a/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.pmf
+++ b/lammps/tests/library/000_distance-grid_abf/AutoDiff/test.restart.pmf
@@ -1,13 +1,13 @@
 # 1
 # -2.50000000000000e-01  5.00000000000000e-01         21  0
 
-  0.00000000000000e+00   4.33858146589250e+00
-  5.00000000000000e-01   4.33858146589250e+00
-  1.00000000000000e+00   4.33858146589250e+00
-  1.50000000000000e+00   4.33858146589250e+00
-  2.00000000000000e+00   4.33858146589250e+00
-  2.50000000000000e+00   4.33858146589250e+00
-  3.00000000000000e+00   4.33858146589250e+00
+  0.00000000000000e+00   4.33189556378988e+00
+  5.00000000000000e-01   4.33189556378988e+00
+  1.00000000000000e+00   4.33189556378988e+00
+  1.50000000000000e+00   4.33189556378988e+00
+  2.00000000000000e+00   4.33189556378988e+00
+  2.50000000000000e+00   4.33189556378988e+00
+  3.00000000000000e+00   4.33189556378988e+00
   3.50000000000000e+00   0.00000000000000e+00
   4.00000000000000e+00   0.00000000000000e+00
   4.50000000000000e+00   0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_abf/lammps-version.txt b/lammps/tests/library/000_distance-grid_abf/lammps-version.txt
index 308cf25eb..8b1378917 100644
--- a/lammps/tests/library/000_distance-grid_abf/lammps-version.txt
+++ b/lammps/tests/library/000_distance-grid_abf/lammps-version.txt
@@ -1 +1 @@
-LAMMPS (19 Mar 2020)
+
diff --git a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.colvars.out b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.colvars.out
index 6cdfac061..60f8d8ab5 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.colvars.out
+++ b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.colvars.out
@@ -1,10 +1,12 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,27 +58,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -104,7 +106,7 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = on
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
@@ -112,11 +114,13 @@ colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = on
 colvars:   # centers = { 0.1 }
 colvars:   # targetCenters = { 0.2 }
+colvars:   Initial step for restraint change: 0
 colvars:   # targetNumSteps = 10
 colvars:   # targetNumStages = 0 [default]
 colvars:   # outputAccumulatedWork = on
 colvars:   # outputCenters = on
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -124,17 +128,16 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
 colvars:   Writing TI PMF to file "test.harmonic1.ti.pmf".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
 colvars:   Writing TI PMF to file "test.harmonic1.ti.pmf".
 colvars: Saving collective variables state to "test.colvars.state".
-colvars: Resetting the Collective Variables module.
diff --git a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.colvars.state.stripped b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.colvars.state.stripped
index 02bd32580..95b778174 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.colvars.state.stripped
+++ b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.colvars.state.stripped
@@ -5,16 +5,16 @@ configuration {
 
 colvar {
   name one
-  x  3.21927610288861e+00
+  x       3.2192761028886
 }
 
 restraint {
   configuration {
-    step 20
-    name harmonic1
-    firstStep            0
-    centers   2.00000000000000e-01
-    accumulatedWork -1.22156562115015e-03
+step 20
+name harmonic1
+firstStep            0
+centers   2.00000000000000e-01
+accumulatedWork -1.22156562115015e-03
   }
 
 histogram
@@ -29,7 +29,7 @@ histogram
 system_forces
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- -2.90562076256866e+00 0.00000000000000e+00 0.00000000000000e+00
+ -2.91094223405173e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.out b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.out
index 8f922dcfa..69bb3a784 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.out
+++ b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.out
@@ -1,10 +1,13 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: Will read input state from file "test.colvars.state"
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,27 +59,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -104,7 +107,7 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = on
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
@@ -112,11 +115,13 @@ colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = on
 colvars:   # centers = { 0.1 }
 colvars:   # targetCenters = { 0.2 }
+colvars:   Initial step for restraint change: 0
 colvars:   # targetNumSteps = 10
 colvars:   # targetNumStages = 0 [default]
 colvars:   # outputAccumulatedWork = on
 colvars:   # outputCenters = on
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -124,22 +129,21 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state".
+colvars: Loading state from text file "test.colvars.state".
 colvars:   Restarting collective variable "one" from value: 3.21928
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
 colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars:   Writing TI PMF to file "test.restart.harmonic1.ti.pmf".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars:   Writing TI PMF to file "test.restart.harmonic1.ti.pmf".
 colvars: Saving collective variables state to "test.restart.colvars.state".
-colvars: Resetting the Collective Variables module.
diff --git a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.state.stripped b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.state.stripped
index 072172249..bfe487f97 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.state.stripped
+++ b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.state.stripped
@@ -5,16 +5,16 @@ configuration {
 
 colvar {
   name one
-  x  3.21816782210277e+00
+  x       3.2181678221028
 }
 
 restraint {
   configuration {
-    step 40
-    name harmonic1
-    firstStep            0
-    centers   2.00000000000000e-01
-    accumulatedWork -1.22156562115015e-03
+step 40
+name harmonic1
+firstStep            0
+centers   2.00000000000000e-01
+accumulatedWork -1.22156562115015e-03
   }
 
 histogram
@@ -29,7 +29,7 @@ histogram
 system_forces
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 4.14032182279623e+00 0.00000000000000e+00 0.00000000000000e+00
+ 4.13477803678241e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.traj b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.traj
index 92ad6def5..cf945fde8 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.traj
+++ b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/AutoDiff/test.restart.colvars.traj
@@ -1,5 +1,5 @@
 # step         one                   fa_one                 E_harmonic1           x0_one                W_harmonic1          
-          20    3.21927610420272e+00 -1.20771044168109e-02   1.82320563868192e-02  2.00000000000000e-01 -1.22156562115015e-03
+          20    3.21927610420273e+00 -1.20771044168109e-02   1.82320563868192e-02  2.00000000000000e-01 -1.22156562115015e-03
           21    3.21712493217757e+00 -1.20684997287103e-02   1.82060857127351e-02  2.00000000000000e-01 -1.22156562115015e-03
           22    3.21491957781060e+00 -1.20596783112424e-02   1.81794801213313e-02  2.00000000000000e-01 -1.22156562115015e-03
           23    3.21277838638075e+00 -1.20511135455230e-02   1.81536672108860e-02  2.00000000000000e-01 -1.22156562115015e-03
@@ -8,12 +8,12 @@
           26    3.20772353744991e+00 -1.20308941497996e-02   1.80928017554604e-02  2.00000000000000e-01 -1.22156562115015e-03
           27    3.20672256044185e+00 -1.20268902417674e-02   1.80807611109400e-02  2.00000000000000e-01 -1.22156562115015e-03
           28    3.20611979984341e+00 -1.20244791993736e-02   1.80735125020211e-02  2.00000000000000e-01 -1.22156562115015e-03
-          29    3.20591518168161e+00 -1.20236607267264e-02   1.80710521589280e-02  2.00000000000000e-01 -1.22156562115015e-03
+          29    3.20591518168161e+00 -1.20236607267264e-02   1.80710521589279e-02  2.00000000000000e-01 -1.22156562115015e-03
           30    3.20608917462516e+00 -1.20243566985006e-02   1.80731442515971e-02  2.00000000000000e-01 -1.22156562115015e-03
           31    3.20660613772624e+00 -1.20264245509050e-02   1.80793609348262e-02  2.00000000000000e-01 -1.22156562115015e-03
           32    3.20741824461812e+00 -1.20296729784725e-02   1.80891289961239e-02  2.00000000000000e-01 -1.22156562115015e-03
           33    3.20846986624845e+00 -1.20338794649938e-02   1.81017818722499e-02  2.00000000000000e-01 -1.22156562115015e-03
-          34    3.20970218001743e+00 -1.20388087200697e-02   1.81166144248033e-02  2.00000000000000e-01 -1.22156562115015e-03
+          34    3.20970218001742e+00 -1.20388087200697e-02   1.81166144248033e-02  2.00000000000000e-01 -1.22156562115015e-03
           35    3.21105763094978e+00 -1.20442305237991e-02   1.81329361138018e-02  2.00000000000000e-01 -1.22156562115015e-03
           36    3.21248380017773e+00 -1.20499352007109e-02   1.81501172926665e-02  2.00000000000000e-01 -1.22156562115015e-03
           37    3.21393637834814e+00 -1.20557455133925e-02   1.81676249854606e-02  2.00000000000000e-01 -1.22156562115015e-03
diff --git a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/lammps-version.txt b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/lammps-version.txt
index 308cf25eb..8b1378917 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/lammps-version.txt
+++ b/lammps/tests/library/000_distance-grid_harmonic-centers-moving-ti/lammps-version.txt
@@ -1 +1 @@
-LAMMPS (19 Mar 2020)
+
diff --git a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.colvars.out b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.colvars.out
index 7b1e4f787..b07731c0f 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.colvars.out
+++ b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.colvars.out
@@ -1,10 +1,12 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,27 +58,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -104,7 +106,7 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
@@ -114,6 +116,7 @@ colvars:   # centers = { 0.1 }
 colvars:   # targetCenters = { 0.1 } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -121,17 +124,16 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
 colvars:   Writing TI PMF to file "test.harmonic1.ti.pmf".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
 colvars:   Writing TI PMF to file "test.harmonic1.ti.pmf".
 colvars: Saving collective variables state to "test.colvars.state".
-colvars: Resetting the Collective Variables module.
diff --git a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.colvars.state.stripped b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.colvars.state.stripped
index a35c8ee23..cd1638600 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.colvars.state.stripped
+++ b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.colvars.state.stripped
@@ -5,13 +5,13 @@ configuration {
 
 colvar {
   name one
-  x  3.21927552466352e+00
+  x       3.2192755246635
 }
 
 restraint {
   configuration {
-    step 20
-    name harmonic1
+step 20
+name harmonic1
   }
 
 histogram
@@ -26,7 +26,7 @@ histogram
 system_forces
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- -2.90553316335430e+00 0.00000000000000e+00 0.00000000000000e+00
+ -2.91085463660568e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.out b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.out
index 513279fe8..fe531fd6e 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.out
+++ b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.out
@@ -1,10 +1,13 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: Will read input state from file "test.colvars.state"
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,27 +59,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -104,7 +107,7 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "harmonic" instance.
 colvars:   # name = "harmonic1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
@@ -114,6 +117,7 @@ colvars:   # centers = { 0.1 }
 colvars:   # targetCenters = { 0.1 } [default]
 colvars:   # outputCenters = off [default]
 colvars:   # forceConstant = 0.001
+colvars:   # decoupling = off [default]
 colvars:   # targetForceConstant = -1 [default]
 colvars:   The force constant for colvar "one" will be rescaled to 0.004 according to the specified width (0.5).
 colvars: ----------------------------------------------------------------------
@@ -121,22 +125,21 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state".
+colvars: Loading state from text file "test.colvars.state".
 colvars:   Restarting collective variable "one" from value: 3.21928
-colvars:   Restarting harmonic bias "harmonic1" from step number 20.
+colvars:   Restarted harmonic bias "harmonic1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
 colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars:   Writing TI PMF to file "test.restart.harmonic1.ti.pmf".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars:   Writing TI PMF to file "test.restart.harmonic1.ti.pmf".
 colvars: Saving collective variables state to "test.restart.colvars.state".
-colvars: Resetting the Collective Variables module.
diff --git a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.state.stripped b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.state.stripped
index ffe43b4e0..0f6d646be 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.state.stripped
+++ b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.state.stripped
@@ -5,13 +5,13 @@ configuration {
 
 colvar {
   name one
-  x  3.21816571931147e+00
+  x       3.2181657193115
 }
 
 restraint {
   configuration {
-    step 40
-    name harmonic1
+step 40
+name harmonic1
   }
 
 histogram
@@ -26,7 +26,7 @@ histogram
 system_forces
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 4.14054595271419e+00 0.00000000000000e+00 0.00000000000000e+00
+ 4.13500215076519e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.traj b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.traj
index d6db29cb9..fde91a8ee 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.traj
+++ b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/AutoDiff/test.restart.colvars.traj
@@ -9,13 +9,13 @@
           27    3.20672148778391e+00 -1.24268859511357e-02 
           28    3.20611865018057e+00 -1.24244746007223e-02 
           29    3.20591395386379e+00 -1.24236558154552e-02 
-          30    3.20608786769079e+00 -1.24243514707632e-02 
+          30    3.20608786769079e+00 -1.24243514707631e-02 
           31    3.20660475092205e+00 -1.24264190036882e-02 
           32    3.20741677741603e+00 -1.24296671096641e-02 
           33    3.20846831835692e+00 -1.24338732734277e-02 
           34    3.20970055138465e+00 -1.24388022055386e-02 
-          35    3.21105592175671e+00 -1.24442236870269e-02 
-          36    3.21248201082058e+00 -1.24499280432823e-02 
+          35    3.21105592175671e+00 -1.24442236870268e-02 
+          36    3.21248201082057e+00 -1.24499280432823e-02 
           37    3.21393450941138e+00 -1.24557380376455e-02 
           38    3.21537923153366e+00 -1.24615169261346e-02 
           39    3.21679330254328e+00 -1.24671732101731e-02 
diff --git a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/lammps-version.txt b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/lammps-version.txt
index 308cf25eb..8b1378917 100644
--- a/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/lammps-version.txt
+++ b/lammps/tests/library/000_distance-grid_harmonic-fixed-ti/lammps-version.txt
@@ -1 +1 @@
-LAMMPS (19 Mar 2020)
+
diff --git a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.out b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.out
index 9f67f0dfd..f7d142022 100644
--- a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.out
+++ b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.out
@@ -1,10 +1,12 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,27 +58,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -104,7 +106,7 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "metadynamics" instance.
 colvars:   # name = "metadynamics1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
@@ -132,17 +134,16 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
-colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
 colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
+colvars: The final output state file will be "test.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
 colvars:   Writing TI PMF to file "test.metadynamics1.ti.pmf".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.colvars.state".
 colvars:   Writing TI PMF to file "test.metadynamics1.ti.pmf".
 colvars: Saving collective variables state to "test.colvars.state".
-colvars: Resetting the Collective Variables module.
diff --git a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.state.stripped b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.state.stripped
index 43a9f1078..9cf83ad73 100644
--- a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.state.stripped
+++ b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.state.stripped
@@ -5,40 +5,42 @@ configuration {
 
 colvar {
   name one
-  x  3.21930432522528e+00
+  x       3.2193043252253
 }
 
 metadynamics {
   configuration {
-    step 20
-    name metadynamics1
+step 20
+name metadynamics1
   }
-  hills_energy
+
+hills_energy
 grid_parameters {
   n_colvars 1
-  lower_boundaries  0.00000000000000e+00
-  upper_boundaries  1.00000000000000e+01
-  widths  5.00000000000000e-01
+  lower_boundaries  0
+  upper_boundaries  10
+  widths  0.5
   sizes  20
 }
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 3.38514518045129e-08 1.67980873239227e-05 6.53166613975910e-04
- 1.99007630938374e-03 4.75113192446023e-04 8.88804117170131e-06
+ 3.38514518045131e-08 1.67980873239228e-05 6.53166613975911e-04
+ 1.99007630938374e-03 4.75113192446022e-04 8.88804117170127e-06
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00
-  hills_energy_gradients
+
+hills_energy_gradients
 grid_parameters {
   n_colvars 1
-  lower_boundaries  0.00000000000000e+00
-  upper_boundaries  1.00000000000000e+01
-  widths  5.00000000000000e-01
+  lower_boundaries  0
+  upper_boundaries  10
+  widths  0.5
   sizes  20
 }
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 5.06436271151796e-07 1.65756901208920e-04 3.11865061690916e-03
- -6.33399841494236e-04 -2.57094275931607e-03 -9.33614419730819e-05
+ 5.06436271151799e-07 1.65756901208920e-04 3.11865061690917e-03
+ -6.33399841494245e-04 -2.57094275931606e-03 -9.33614419730815e-05
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
@@ -56,7 +58,7 @@ histogram
 system_forces
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- -2.91090719796639e+00 0.00000000000000e+00 0.00000000000000e+00
+ -2.91622858016849e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.traj b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.traj
index 2a6b58e0b..29c7da327 100644
--- a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.traj
+++ b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.colvars.traj
@@ -9,14 +9,14 @@
            7    3.21051965076451e+00  0.00000000000000e+00 
            8    3.21305004618829e+00  0.00000000000000e+00 
            9    3.21566301892414e+00  0.00000000000000e+00 
-          10    3.21820151179421e+00  3.22233053233233e-04 
-          11    3.22051469810240e+00  3.22233053233233e-04 
-          12    3.22246811428391e+00  3.22233053233233e-04 
-          13    3.22395287819937e+00  3.22233053233233e-04 
-          14    3.22489272676255e+00  3.22233053233233e-04 
-          15    3.22524801388741e+00  3.22233053233233e-04 
-          16    3.22501642539137e+00  3.22233053233233e-04 
-          17    3.22423078880002e+00  3.22233053233233e-04 
-          18    3.22295471902996e+00  3.22233053233233e-04 
-          19    3.22127686703542e+00  3.22233053233233e-04 
-          20    3.21930432522528e+00  6.33399841494236e-04 
+          10    3.21820151179421e+00  3.22233053233242e-04 
+          11    3.22051469810240e+00  3.22233053233242e-04 
+          12    3.22246811428391e+00  3.22233053233242e-04 
+          13    3.22395287819937e+00  3.22233053233242e-04 
+          14    3.22489272676255e+00  3.22233053233242e-04 
+          15    3.22524801388741e+00  3.22233053233242e-04 
+          16    3.22501642539137e+00  3.22233053233242e-04 
+          17    3.22423078880002e+00  3.22233053233242e-04 
+          18    3.22295471902996e+00  3.22233053233242e-04 
+          19    3.22127686703542e+00  3.22233053233242e-04 
+          20    3.21930432522528e+00  6.33399841494245e-04 
diff --git a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.out b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.out
index e96e7f4a8..0b3b2c692 100644
--- a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.out
+++ b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.out
@@ -1,10 +1,13 @@
-colvars: Creating proxy instance
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
 colvars: This version was built with the C++11 standard or higher.
-colvars: Using LAMMPS interface, version "2020-04-07".
+colvars: Summary of compile-time features available in this build:
+colvars:   - SMP parallelism: enabled (num. threads = 2)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: not available
+colvars: Will read input state from file "test.colvars.state"
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -56,27 +59,27 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 4 atoms requested.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "group2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 4 atoms requested.
@@ -104,7 +107,7 @@ colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new "metadynamics" instance.
 colvars:   # name = "metadynamics1" [default]
 colvars:   # colvars = { one }
-colvars:   # zeroStepData = off [default]
+colvars:   # stepZeroData = off [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
 colvars:   # timeStepFactor = 1 [default]
@@ -132,22 +135,23 @@ colvars: Collective variables biases initialized, 1 in total.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables module (re)initialized.
 colvars: ----------------------------------------------------------------------
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
+colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: ----------------------------------------------------------------------
-colvars: Restarting from file "test.colvars.state".
+colvars: Loading state from text file "test.colvars.state".
 colvars:   Restarting collective variable "one" from value: 3.2193
-colvars:   Restarting metadynamics bias "metadynamics1" from step number 20.
+colvars:     successfully read the biasing potential and its gradients from grids.
+colvars:     successfully read 0 explicit hills from state.
+colvars:   Restarted metadynamics bias "metadynamics1" with step number 20.
 colvars: ----------------------------------------------------------------------
-colvars: The restart output state file will be "rest.colvars.state".
 colvars: The final output state file will be "test.restart.colvars.state".
-colvars: Opening trajectory file "test.restart.colvars.traj".
-colvars: Re-initialized atom group for variable "one":0/0. 4 atoms: total mass = 54.028, total charge = -0.72.
-colvars: Re-initialized atom group for variable "one":0/1. 4 atoms: total mass = 54.028, total charge = -0.4.
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars:   Writing TI PMF to file "test.restart.metadynamics1.ti.pmf".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
-colvars: Saving collective variables state to "rest.colvars.state".
+colvars: Saving collective variables state to "test.restart.colvars.state".
 colvars:   Writing TI PMF to file "test.restart.metadynamics1.ti.pmf".
 colvars: Saving collective variables state to "test.restart.colvars.state".
-colvars: Resetting the Collective Variables module.
diff --git a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.state.stripped b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.state.stripped
index b2e45880d..8fd94ae17 100644
--- a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.state.stripped
+++ b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.state.stripped
@@ -5,39 +5,41 @@ configuration {
 
 colvar {
   name one
-  x  3.21824609730369e+00
+  x       3.2182460973037
 }
 
 metadynamics {
   configuration {
-    step 40
-    name metadynamics1
+step 40
+name metadynamics1
   }
-  hills_energy
+
+hills_energy
 grid_parameters {
   n_colvars 1
-  lower_boundaries  0.00000000000000e+00
-  upper_boundaries  1.00000000000000e+01
-  widths  5.00000000000000e-01
+  lower_boundaries  0
+  upper_boundaries  10
+  widths  0.5
   sizes  20
 }
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 7.13281977740248e-08 3.47432719684774e-05 1.32710969531751e-03
- 3.97520584607863e-03 9.33724923614962e-04 1.71978626509194e-05
+ 7.13281977740245e-08 3.47432719684773e-05 1.32710969531751e-03
+ 3.97520584607863e-03 9.33724923614963e-04 1.71978626509194e-05
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00
-  hills_energy_gradients
+
+hills_energy_gradients
 grid_parameters {
   n_colvars 1
-  lower_boundaries  0.00000000000000e+00
-  upper_boundaries  1.00000000000000e+01
-  widths  5.00000000000000e-01
+  lower_boundaries  0
+  upper_boundaries  10
+  widths  0.5
   sizes  20
 }
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 1.06439936442365e-06 3.41569090091749e-04 6.29030566258467e-03
+ 1.06439936442365e-06 3.41569090091748e-04 6.29030566258467e-03
  -1.39755890530190e-03 -5.08230090961957e-03 -1.81171853765071e-04
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
@@ -56,7 +58,7 @@ histogram
 system_forces
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 4.13122374770899e+00 0.00000000000000e+00 0.00000000000000e+00
+ 4.12568041118547e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
  0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
diff --git a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.traj b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.traj
index eb3fc8a80..1fe1c9d89 100644
--- a/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.traj
+++ b/lammps/tests/library/000_distance-grid_metadynamics-ti/AutoDiff/test.restart.colvars.traj
@@ -1,22 +1,22 @@
 # step         one                   fa_one                
-          20    3.21930432520045e+00  6.33399841494236e-04 
-          21    3.21715548774701e+00  6.33399841494236e-04 
-          22    3.21495252438721e+00  6.33399841494236e-04 
-          23    3.21281377542992e+00  6.33399841494236e-04 
-          24    3.21084656658218e+00  6.33399841494236e-04 
-          25    3.20914116190983e+00  6.33399841494236e-04 
-          26    3.20776651114698e+00  6.33399841494236e-04 
-          27    3.20676812466764e+00  6.33399841494236e-04 
-          28    3.20616797192082e+00  6.33399841494236e-04 
-          29    3.20596596977028e+00  6.33399841494236e-04 
+          20    3.21930432520045e+00  6.33399841494245e-04 
+          21    3.21715548774701e+00  6.33399841494245e-04 
+          22    3.21495252438721e+00  6.33399841494245e-04 
+          23    3.21281377542992e+00  6.33399841494245e-04 
+          24    3.21084656658218e+00  6.33399841494245e-04 
+          25    3.20914116190983e+00  6.33399841494245e-04 
+          26    3.20776651114698e+00  6.33399841494245e-04 
+          27    3.20676812466765e+00  6.33399841494245e-04 
+          28    3.20616797192082e+00  6.33399841494245e-04 
+          29    3.20596596977028e+00  6.33399841494245e-04 
           30    3.20614257752035e+00  1.07577301998646e-03 
           31    3.20666215184123e+00  1.07577301998646e-03 
           32    3.20747685740396e+00  1.07577301998646e-03 
           33    3.20853105712263e+00  1.07577301998646e-03 
           34    3.20976592143065e+00  1.07577301998646e-03 
-          35    3.21112388983557e+00  1.07577301998646e-03 
+          35    3.21112388983558e+00  1.07577301998646e-03 
           36    3.21255253963151e+00  1.07577301998646e-03 
-          37    3.21400755940122e+00  1.07577301998646e-03 
+          37    3.21400755940123e+00  1.07577301998646e-03 
           38    3.21545476262327e+00  1.07577301998646e-03 
           39    3.21687127560958e+00  1.07577301998646e-03 
           40    3.21824609730369e+00  1.39755890530190e-03 
diff --git a/lammps/tests/library/000_distance-grid_metadynamics-ti/lammps-version.txt b/lammps/tests/library/000_distance-grid_metadynamics-ti/lammps-version.txt
index 308cf25eb..8b1378917 100644
--- a/lammps/tests/library/000_distance-grid_metadynamics-ti/lammps-version.txt
+++ b/lammps/tests/library/000_distance-grid_metadynamics-ti/lammps-version.txt
@@ -1 +1 @@
-LAMMPS (19 Mar 2020)
+
diff --git a/lammps/tests/library/run_tests.sh b/lammps/tests/library/run_tests.sh
index 3d342e327..2df99c07c 100755
--- a/lammps/tests/library/run_tests.sh
+++ b/lammps/tests/library/run_tests.sh
@@ -293,11 +293,11 @@ else
   echo "$(${TPUT_RED})There were failed tests.$(${TPUT_CLEAR})"
   if [ ${#failed_tests[@]} -gt 0 ]; then
     echo "The following tests are failed:"
-    printf "%s\n" "${failed_tests[@]}"
+    printf "%s\n" "${failed_tests[@]}" | sort -u
   fi
   if [ ${#failed_tests_low_prec[@]} -gt 0 ]; then
     echo "The following tests are failed, but passed at low precisions:"
-    printf "%s\n" "${failed_tests_low_prec[@]}"
+    printf "%s\n" "${failed_tests_low_prec[@]}" | sort -u
   fi
   exit 1
 fi