Hi, I have installed charmm c45b1 with cmake successfully, but when running with mpirun, it prints the same result for mutiple times. I have also tried with srun, but it won't work in parallel either. Details are as below.
Run with: mpirun -n 4 /gpfs/user/tanyuhao/software/charmm_c45b1/bin/charmm -i ./sexampleout/energy_mutabinds_lb38p.inp path=./sexampleout protname=mutabinds > ./sexampleout/energy.test.out Input and output are attached as energy_mutabinds_lb38p.txt and energe.test.txt I am not familiar with the script, but it seems that PRNLEV or WRNLEV are not in it.
I have checked the version of compiler, and assume that charmm and mpi are compiled with the same compiler. Details are as below. ldd /gpfs/user/tanyuhao/software/charmm_c45b1/bin/charmm linux-vdso.so.1 => (0x00007ffc85f3e000) /preload (0x00007ff520d92000) libmpifort.so.12 => /opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/libmpifort.so.12 (0x00007ff5209e9000) libmpi.so.12 => /opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/libmpi.so.12 (0x00007ff51fd64000) libdl.so.2 => /lib64/libdl.so.2 (0x00007ff51fb60000) librt.so.1 => /lib64/librt.so.1 (0x00007ff51f958000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007ff51f73c000) libmkl_gf_lp64.so => /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_gf_lp64.so (0x00007ff51ec56000) libmkl_sequential.so => /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_sequential.so (0x00007ff51d948000) libmkl_core.so => /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_core.so (0x00007ff51b7b5000) libgfortran.so.3 => /lib64/libgfortran.so.3 (0x00007ff51b493000) libm.so.6 => /lib64/libm.so.6 (0x00007ff51b191000) libstdc++.so.6 => /lib64/libstdc++.so.6 (0x00007ff51ae89000) libgomp.so.1 => /lib64/libgomp.so.1 (0x00007ff51ac63000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007ff51aa4d000) libquadmath.so.0 => /lib64/libquadmath.so.0 (0x00007ff51a811000) libc.so.6 => /lib64/libc.so.6 (0x00007ff51a444000) /lib64/ld-linux-x86-64.so.2 (0x00007ff520f95000) ldd /opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/bin/mpiexec linux-vdso.so.1 => (0x00007ffc95fe2000) /preload (0x00007f31935af000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f31933ab000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f319318f000) libm.so.6 => /lib64/libm.so.6 (0x00007f3192e8d000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f3192c77000) libc.so.6 => /lib64/libc.so.6 (0x00007f31928aa000) /lib64/ld-linux-x86-64.so.2 (0x00007f31937b2000)
