Hi Yasser,
It seems you need to use the same version of gcc that was used to compile OpenMPI to compile AMBER24.
Best,
Masoud
________________________________
From: Yasser Almeida via AMBER <amber.ambermd.org>
Sent: Monday, October 21, 2024 10:35
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] AMBER24 compilation - MPI Fortran
Hello,
I am trying to compile AMBER24 and I am having this error
[ 29%] Building Fortran object AmberTools/src/quick/src/CMakeFiles/libquick_mpi.dir/modules/quick_mpi_module.f90.o
/home/myasalme/Softwares/AMBER/amber24_src/AmberTools/src/quick/src/modules/quick_mpi_module.f90:25:9:
25 | use mpi
| 1
Fatal Error: Cannot read module file ‘/cluster/mpi/openmpi/4.1.5-gcc/lib/mpi.mod’ opened at (1), because it was created by a different version of GNU Fortran
compilation terminated.
make[2]: *** [AmberTools/src/quick/src/CMakeFiles/libquick_mpi.dir/build.make:75: AmberTools/src/quick/src/CMakeFiles/libquick_mpi.dir/modules/quick_mpi_module.f90.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:8956: AmberTools/src/quick/src/CMakeFiles/libquick_mpi.dir/all] Error 2
make: *** [Makefile:156: all] Error 2
My modified run_cmake is:
cmake $AMBER_PREFIX/amber24_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber24 \
-DCOMPILER=GNU \
-DMPI=TRUE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE \
-DTRUST_SYSTEM_LIBS=TRUE \
2>&1 | tee cmake.log
I saw the same problem in the thread
https://nam12.safelinks.protection.outlook.com/?url=http%3A%2F%2Farchive.ambermd.org%2F202409%2F0142.html&data=05%7C02%7Ckeramati.m%40northeastern.edu%7Ce00479297495467bc44f08dcf1ddb105%7Ca8eec281aaa34daeac9b9a398b9215e7%7C0%7C0%7C638651181777772120%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=kX6JB0mxJ%2F9nNnVs%2BppX5iUeNQpi5FesmzcSx4vN49s%3D&reserved=0<
http://archive.ambermd.org/202409/0142.html> and did what is suggested in the AmberTools/src/nlopt/CMakeLists.txt, but it did not work.
I also tried to use a different MPI Fortran compiler (mpiifort instead of gfortran) with the MPI_Fortran_COMPILER flag with no success, as:
-DMPI_Fortran_COMPILER=/cluster/mpi/openmpi/4.1.5-gcc/bin/mpifort
Any help will be greatly appreciated.
Best,
Yasser
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Received on Mon Oct 21 2024 - 10:00:02 PDT
