Unable to compile Libtorch with Plumed #1077
Comments
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I can answer for the last FFTW part: installing it from your package manager should do the trick; otherwise here's the link to the binaries. |
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Were you able to resolve this issue? I am also unable to install with libtorch. I receive
When following the install directions directly (I think). |
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Hi all, I've also been experiencing similar issues trying to build this on the following configurations:
Can provide more details in a follow-up comment if requested. |
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@Esenmira A colleague of mine pointed out that Libtorch 2.0.0 is not supported with Plumed 2.9, as stated on this page: in the following warning:
I've made further progress in the build steps by switching to an older libtorch, but still trying to resolve other issues. |
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Hi guys, OS: Centos 7.6 We were able to compile plumed with a proper libtorch support, in case you need it this is the command line used: We notice this error related to the fftw3 libraries, we didn't solve it yet: Plumed 2.9.X doesn't look for libtorch_cuda, it checks only the cpu libraries: 2.10a/b and 2.11-dev also checks the libtorch_cuda. Hope this can help. |
Hello,
I am trying to use Plumed 2.9.0 with Pytorch/Libtorch (CPU version) in the perspective of using it with CPMD to run enhanced sampling MD using machine-learned collective variables (generated by mlcolvars using Pytorch). If I try to run
./configure, I have different issues depending on the choice of the C++ compiler. I have tried both 2.0.0 and 2.3.0 versions of Pytorch/Libtorch, with or without C++11 ABIs, to no avail.The machine on which I am trying to install this runs under Rocky Linux release 9.2 (Blue Onyx).
I was also trying to install Plumed, Libtorch and Pytorch using conda (which works) but I understand Plumed installed in this way is already compiled and cannot be set up with optional modules? So compiling is the only way to have optional modules?
I have enabled the environment variables as indicated in the installation guide. Here is the
./configurecommand that I run (based on recommendations in earlier issues):Adding the
--enable-modules=pytorchoption does not change anything.The following commands have all been run with Libtorch 2.3.0, C++11 ABI, CPU version.
With default (
mpiicpc) andmpiicc:This is set up as the CXX environment variable, because it is what I found to work with other programs. Setting it explicitly in
./configuredoes not change anything. The following lines appear when running./configurebut are skipped quickly:plus a bunch of errors looking like this:
I am guessing that Plumed tries to use gcc at some point (?).
There is also this error when running it with Libtorch 2.3.0:
Invoking the compiler with -v gives:
With
gccWhen trying to set
CXX=gcc: the "checking libtorch" lines have the same output but are much longer to pass (around 10s for each), the gcc-related errors disappear and the config.log file is much bigger (32MB compared to 650kB).Of course Plumed says that it will not be configured with MPI.
gcc -v gives:
With
mpic++,mpiCC,mpicxx,mpigxx,mpicc,mpigccSame thing as above, except the MPI configuration message.
Invoking them with -v gives (mpic++, mpiCC):
Or this (mpicxx, mpigxx):
Or this (mpicc, mpigcc):
With
mpiicxandmpiicpxSame output as above, the "
checking libtorch" lines are passed much more quickly but the config.log file is much smaller only 225kB now.I believe these compilers do not work at all for me as invoking them with -v gives:
Other potentially concerning errors that I systematically see in the
./configureoutput are these (just before thechecking libtorchlines):Does anyone have ideas about how to solve this? Is this due to a missing option, a wrong version of the compiler?
Please let me know what further tests or details I could do to solve this.
Attached: the config.log files obtained with mpic++, mpiicx, and mpiicc with Libtorch 2.3.0 CPU version.
plumed_conf_issues.zip
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