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Pytorch optimization #974

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merged 17 commits into from
Sep 28, 2023
Merged

Pytorch optimization #974

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415cd85
update to PytorchModel from Enrico
luigibonati Jan 4, 2023
70954a5
run astyle on PytorchModel
luigibonati Jan 4, 2023
fa894d9
Merge branch 'plumed:master' into pytorch
luigibonati Jan 13, 2023
8f588d0
Merge branch 'master' into pytorch
luigibonati Jul 30, 2023
e53d8c2
Merge pull request #2 from luigibonati/pytorch
luigibonati Jul 30, 2023
168c226
reverted changes to configure
luigibonati Jul 30, 2023
f964832
Merge branch 'plumed:master' into master
luigibonati Sep 18, 2023
3f7a5c5
added libtorch-cuda support in configure
luigibonati Sep 19, 2023
bcd3191
updated libtorch version in CI
luigibonati Sep 19, 2023
705af89
torch jit freeze and optimize_for_inference (and remove setFusionStra…
luigibonati Sep 19, 2023
08f9707
fixed print libtorch version
luigibonati Sep 19, 2023
2a3df8d
fixed check libtorch version for > 2
luigibonati Sep 19, 2023
bb0d00a
run astyle on pytorchmodel
luigibonati Sep 19, 2023
1362fb1
run autoconf 2.69
luigibonati Sep 19, 2023
5f9bb18
updated pytorch module doc
luigibonati Sep 27, 2023
b93d093
moved libtorch instructions into installation section
luigibonati Sep 27, 2023
0112aaf
updated pytorch manual
luigibonati Sep 27, 2023
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4 changes: 2 additions & 2 deletions .github/workflows/linuxWF.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -82,8 +82,8 @@ jobs:
# added by luigibonati
mkdir -p $HOME/opt/
cd $HOME/opt/ # GB: install in $HOME/opt/libtorch
wget --no-check-certificate https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-1.13.1%2Bcpu.zip ;
unzip libtorch-cxx11-abi-shared-with-deps-1.13.1+cpu.zip ;
wget --no-check-certificate https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip ;
unzip libtorch-cxx11-abi-shared-with-deps-2.0.0+cpu.zip ;
echo "LIBRARY_PATH=$PWD/libtorch/lib:$LIBRARY_PATH" >> $GITHUB_ENV
echo "LD_LIBRARY_PATH=$PWD/libtorch/lib:$LD_LIBRARY_PATH" >> $GITHUB_ENV
echo "CPATH=$PWD/libtorch/include/torch/csrc/api/include/:$PWD/libtorch/include/:$PWD/libtorch/include/torch:$CPATH" >> $GITHUB_ENV
Expand Down
244 changes: 219 additions & 25 deletions configure
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Expand Up @@ -9555,7 +9555,197 @@ fi

#added by luigibonati
if test $libtorch = true ; then
# test program
# disable as-needed in linking libraries (both static and shared)

save_CXXFLAGS="$CXXFLAGS"
CXXFLAGS="$CXXFLAGS -Wl,--no-as-needed"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX accepts -Wl,--no-as-needed" >&5
$as_echo_n "checking whether $CXX accepts -Wl,--no-as-needed... " >&6; }
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

int
main ()
{

;
return 0;
}
_ACEOF
if ac_fn_cxx_try_compile "$LINENO"; then :

cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

int
main ()
{

;
return 0;
}
_ACEOF
if ac_fn_cxx_try_link "$LINENO"; then :
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
$as_echo "yes" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: not linking" >&5
$as_echo "not linking" >&6; }; CXXFLAGS="$save_CXXFLAGS"
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext

else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }; CXXFLAGS="$save_CXXFLAGS"

fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext

LDSHARED="$LDSHARED -Wl,--no-as-needed "

# CUDA and CPU libtorch libs have different libraries
# first test CUDA program

found=ko
__PLUMED_HAS_LIBTORCH=no
if test "${libsearch}" = true ; then
testlibs=" torch_cpu c10 c10_cuda torch_cuda "
else
testlibs=""
fi
save_LIBS="$LIBS"

# check if multiple libraries are required simultaneously
multiple="no"
if test "true" = "true"; then
multiple="yes"
all_LIBS=""
for testlib in $testlibs;
do
all_LIBS="$all_LIBS -l$testlib"
done
testlibs=" " # to check only without libraries, and later with all together
fi

# check without libraries
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cuda without extra libs" >&5
$as_echo_n "checking libtorch_cuda without extra libs... " >&6; }
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

#include <torch/torch.h>
#include <torch/script.h>
#include <torch/cuda.h>
int main() {
std::cerr << "CUDA is available: " << torch::cuda::is_available() << std::endl;
torch::Tensor tensor = torch::rand({2, 3});
torch::Device device = torch::kCPU;
device = torch::kCUDA;
tensor.to(device);
return 0;
}

_ACEOF
if ac_fn_cxx_try_link "$LINENO"; then :
found=ok
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
$as_echo "yes" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }

fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext

if test "$found" = "ko" ; then
if test "$multiple" = "yes" ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cuda with $all_LIBS" >&5
$as_echo_n "checking libtorch_cuda with $all_LIBS... " >&6; }
LIBS="$all_LIBS $LIBS"
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

#include <torch/torch.h>
#include <torch/script.h>
#include <torch/cuda.h>
int main() {
std::cerr << "CUDA is available: " << torch::cuda::is_available() << std::endl;
torch::Tensor tensor = torch::rand({2, 3});
torch::Device device = torch::kCPU;
device = torch::kCUDA;
tensor.to(device);
return 0;
}

_ACEOF
if ac_fn_cxx_try_link "$LINENO"; then :
found=ok
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
$as_echo "yes" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }

fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext
else
for testlib in $testlibs
do
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cuda with -l$testlib" >&5
$as_echo_n "checking libtorch_cuda with -l$testlib... " >&6; }
LIBS="-l$testlib $LIBS"
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

#include <torch/torch.h>
#include <torch/script.h>
#include <torch/cuda.h>
int main() {
std::cerr << "CUDA is available: " << torch::cuda::is_available() << std::endl;
torch::Tensor tensor = torch::rand({2, 3});
torch::Device device = torch::kCPU;
device = torch::kCUDA;
tensor.to(device);
return 0;
}

_ACEOF
if ac_fn_cxx_try_link "$LINENO"; then :
found=ok
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
$as_echo "yes" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }

fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext
if test $found = ok ; then
break
fi
LIBS="$save_LIBS"
done
fi
fi

if test $found = ok ; then
$as_echo "#define __PLUMED_HAS_LIBTORCH 1" >>confdefs.h

__PLUMED_HAS_LIBTORCH=yes
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot enable __PLUMED_HAS_LIBTORCH" >&5
$as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_LIBTORCH" >&2;}
LIBS="$save_LIBS"
fi


# if not found test CPU version
if test "$__PLUMED_HAS_LIBTORCH" = no; then
# AC_MSG_NOTICE([CUDA-enabled libtorch not found (or devices not available), trying with CPU version.])

found=ko
__PLUMED_HAS_LIBTORCH=no
Expand All @@ -9579,17 +9769,18 @@ if test $libtorch = true ; then
fi

# check without libraries
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch without extra libs" >&5
$as_echo_n "checking libtorch without extra libs... " >&6; }
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cpu without extra libs" >&5
$as_echo_n "checking libtorch_cpu without extra libs... " >&6; }
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

#include <torch/torch.h>
#include <torch/script.h>
int main() {
torch::Tensor tensor = torch::rand({2, 3});
return 0;
}
#include <torch/torch.h>
#include <torch/script.h>
int main() {
torch::Tensor tensor = torch::rand({2, 3});

return 0;
}

_ACEOF
if ac_fn_cxx_try_link "$LINENO"; then :
Expand All @@ -9606,18 +9797,19 @@ rm -f core conftest.err conftest.$ac_objext \

if test "$found" = "ko" ; then
if test "$multiple" = "yes" ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch with $all_LIBS" >&5
$as_echo_n "checking libtorch with $all_LIBS... " >&6; }
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cpu with $all_LIBS" >&5
$as_echo_n "checking libtorch_cpu with $all_LIBS... " >&6; }
LIBS="$all_LIBS $LIBS"
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

#include <torch/torch.h>
#include <torch/script.h>
int main() {
torch::Tensor tensor = torch::rand({2, 3});
return 0;
}
#include <torch/torch.h>
#include <torch/script.h>
int main() {
torch::Tensor tensor = torch::rand({2, 3});

return 0;
}

_ACEOF
if ac_fn_cxx_try_link "$LINENO"; then :
Expand All @@ -9634,18 +9826,19 @@ rm -f core conftest.err conftest.$ac_objext \
else
for testlib in $testlibs
do
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch with -l$testlib" >&5
$as_echo_n "checking libtorch with -l$testlib... " >&6; }
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking libtorch_cpu with -l$testlib" >&5
$as_echo_n "checking libtorch_cpu with -l$testlib... " >&6; }
LIBS="-l$testlib $LIBS"
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */

#include <torch/torch.h>
#include <torch/script.h>
int main() {
torch::Tensor tensor = torch::rand({2, 3});
return 0;
}
#include <torch/torch.h>
#include <torch/script.h>
int main() {
torch::Tensor tensor = torch::rand({2, 3});

return 0;
}

_ACEOF
if ac_fn_cxx_try_link "$LINENO"; then :
Expand Down Expand Up @@ -9677,6 +9870,7 @@ $as_echo "$as_me: WARNING: cannot enable __PLUMED_HAS_LIBTORCH" >&2;}
LIBS="$save_LIBS"
fi

fi
fi

# in non-debug mode, add -DNDEBUG
Expand Down
40 changes: 32 additions & 8 deletions configure.ac
View file
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Original file line number Diff line number Diff line change
Expand Up @@ -879,15 +879,39 @@ fi

#added by luigibonati
if test $libtorch = true ; then
# test program
PLUMED_CHECK_CXX_PACKAGE([libtorch],[
#include <torch/torch.h>
#include <torch/script.h>
int main() {
torch::Tensor tensor = torch::rand({2, 3});
return 0;
}
# disable as-needed in linking libraries (both static and shared)
PLUMED_CHECK_CXXFLAG([-Wl,--no-as-needed])
LDSHARED="$LDSHARED -Wl,--no-as-needed "

# CUDA and CPU libtorch libs have different libraries
# first test CUDA program
PLUMED_CHECK_CXX_PACKAGE([libtorch_cuda],[
#include <torch/torch.h>
#include <torch/script.h>
#include <torch/cuda.h>
int main() {
std::cerr << "CUDA is available: " << torch::cuda::is_available() << std::endl;
torch::Tensor tensor = torch::rand({2, 3});
torch::Device device = torch::kCPU;
device = torch::kCUDA;
tensor.to(device);
return 0;
}
], [__PLUMED_HAS_LIBTORCH], [ torch_cpu c10 c10_cuda torch_cuda ], [true])

# if not found test CPU version
if test "$__PLUMED_HAS_LIBTORCH" = no; then
# AC_MSG_NOTICE([CUDA-enabled libtorch not found (or devices not available), trying with CPU version.])
PLUMED_CHECK_CXX_PACKAGE([libtorch_cpu],[
#include <torch/torch.h>
#include <torch/script.h>
int main() {
torch::Tensor tensor = torch::rand({2, 3});

return 0;
}
], [__PLUMED_HAS_LIBTORCH], [ torch_cpu c10 ], [true])
fi
fi

# in non-debug mode, add -DNDEBUG
Expand Down
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