clbrooksiii
commented
8 months ago Hi,
Yes, this is an issue with OpenMM 8.1 in which they have changed some of the interfaces. If you instead use OpenMM 8.0 this error should go away. We will have a fix for the 8.1 version of OpenMM in the next release.Charles Brooks
On Jan 18, 2024, at 9:30 AM, hima111997 @.***> wrote:
i am trying to use google colab (with CUDA version 12.2) to build PyCHARMM. However, during make install step it shows an error. this is the output from the configure command (../configure --as-library -p /content/charmm/build_charmm)
===== library build selected
user specified install prefix /content/charmm/build_charmm
configuration using cmake continues using env /usr/local/bin/cmake -Das_library=On -DCMAKE_INSTALL_PREFIX=/content/charmm/build_charmm /content/charmm
after configuration run make in /content/charmm/build_charmm to compile and link the charmm executable
CMake Deprecation Warning at CMakeLists.txt:2 (cmake_minimum_required): Compatibility with CMake < 3.5 will be removed from a future version of CMake.
Update the VERSION argument
value or use a ... suffix to tell CMake that the project does not need compatibility with older versions. -- The C compiler identification is GNU 12.2.0 -- The CXX compiler identification is GNU 12.2.0 -- The Fortran compiler identification is GNU 12.2.0 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/local/bin/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/local/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/local/bin/gfortran - skipped -- Found FFTW: /usr/local/include
-- Found FFTWF: /usr/local/lib/libfftw3f.so
-- Found MPI_C: /usr/local/lib/libmpi.so (found version "3.1") -- Found MPI_CXX: /usr/local/lib/libmpi.so (found version "3.1") -- Found MPI_Fortran: /usr/local/lib/libmpi_usempif08.so (found version "3.1") -- Found MPI: TRUE (found version "3.1")
-- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5")
-- Found OpenMP_Fortran: -fopenmp
-- OpenMM : FOUND OPENMM_INCLUDE_DIRS ->/usr/local/include<- -- OpenMM : FOUND OPENMM_LIBRARIES ->/usr/local/lib/libOpenMM.so<- -- OpenMM : FOUND OPENMM_PLUGIN_DIR ->/usr/local/lib/plugins<- -- OpenMM : FOUND OPENMM_CPU_PLUGIN ->/usr/local/lib/plugins/libOpenMMCPU.so<- -- OpenMM : FOUND OPENMM_CUDA_PLUGIN ->/usr/local/lib/plugins/libOpenMMCUDA.so<- -- OpenMM : FOUND OPENMM_OPENCL_PLUGIN ->/usr/local/lib/plugins/libOpenMMOpenCL.so<- -- Found OpenMM: /usr/local/include
-- Could NOT find ExaFMM (missing: ExaFMM_LIBRARY) CMake Warning (dev) at CMakeLists.txt:365 (find_package): Policy CMP0146 is not set: The FindCUDA module is removed. Run "cmake --help-policy CMP0146" for policy details. Use the cmake_policy command to set the policy and suppress this warning.This warning is for project developers. Use -Wno-dev to suppress it.
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed -- Looking for pthread_create in pthreads -- Looking for pthread_create in pthreads - not found -- Looking for pthread_create in pthread -- Looking for pthread_create in pthread - found -- Found Threads: TRUE
-- Found CUDA: /usr/local/cuda (found version "12.2") -- found OPENMM flags -> <- -- OpenMM version detected ->81<- -- OpenCL include dir found: /usr/local/include -- OpenCL library found: /usr/local/lib/libOpenCL.so -- full build chosen -- Configuring done (5.5s) -- Generating done (0.2s) -- Build files have been written to: /content/charmm/build_charmmyou are now ready to run make in /content/charmm/build_charmm
after that i run this command make -j4 install which produces an error:
Building Fortran object CMakeFiles/charmm.dir/blade_ctrl.F90.o Building Fortran object CMakeFiles/charmm.dir/omm_main.F90.o /content/charmm/build_charmm/omm_main.F90:1100:17:
1100 | nsteps) | 1 Error: Missing actual argument for argument 'reporter' at (1) make[2]: [CMakeFiles/charmm.dir/build.make:10883: CMakeFiles/charmm.dir/omm_main.F90.o] Error 1 make[1]: [CMakeFiles/Makefile2:318: CMakeFiles/charmm.dir/all] Error 2 make: *** [Makefile:136: all] Error 2
this is the link to the colab notebook: https://colab.research.google.com/drive/1N82QhDe14WeO1DFJ_P0xs69yRbbsygDG?usp=sharing
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hima111997
i am trying to use google colab (with CUDA version 12.2) to build PyCHARMM. However, during make install step it shows an error. this is the output from the configure command (../configure --as-library -p /content/charmm/build_charmm)
after that i run this command make -j4 install which produces an error:
this is the link to the colab notebook: https://colab.research.google.com/drive/1N82QhDe14WeO1DFJ_P0xs69yRbbsygDG?usp=sharing