Hello everyone, I'm currently trying to run an equilibration for replica exchange md using tabulated bond potentials. I am receiving an error message when I use more than ~900 tables. However, I'm my simulation needs 1014 tables. Here is my input: "mpirun -np 40 gmx_mpi mdrun -multidirequil{1..40} -tableb table_b{ 0..1013}.xvg".
The program runs fine with all 1014 tables when running in serial (not using mpirun and using gmx mdrun). But it seem the gmx_mpi version runs out of memory after an input of more than 900 tables. I'm not sure how to correct this issue. Below is the error message when I use more than 900 tables. If anyone has a solution, please let me know. Thank you, Andrei *** glibc detected *** mpiexec.hydra: free(): invalid next size (fast): 0x00000000012dc070 *** ======= Backtrace: ========= /lib64/libc.so.6[0x3fbd675e66] /lib64/libc.so.6[0x3fbd6789b3] mpiexec.hydra[0x41d2ae] mpiexec.hydra[0x4059c1] /lib64/libc.so.6(__libc_start_main+0xfd)[0x3fbd61ed5d] mpiexec.hydra[0x4054d9] ======= Memory map: ======== 00400000-004b7000 r-xp 00000000 00:16 57423226 /share/apps/intel/compilers_and_libraries_2016.0.109/ linux/mpi/intel64/bin/mpiexec.hydra 006b7000-006bb000 rw-p 000b7000 00:16 57423226 /share/apps/intel/compilers_and_libraries_2016.0.109/ linux/mpi/intel64/bin/mpiexec.hydra 006bb000-006be000 rw-p 00000000 00:00 0 012ce000-012ef000 rw-p 00000000 00:00 0 [heap] 3fbd200000-3fbd220000 r-xp 00000000 08:03 408442 /lib64/ld-2.12.so 3fbd41f000-3fbd420000 r--p 0001f000 08:03 408442 /lib64/ld-2.12.so 3fbd420000-3fbd421000 rw-p 00020000 08:03 408442 /lib64/ld-2.12.so 3fbd421000-3fbd422000 rw-p 00000000 00:00 0 3fbd600000-3fbd78a000 r-xp 00000000 08:03 408443 /lib64/libc-2.12.so 3fbd78a000-3fbd98a000 ---p 0018a000 08:03 408443 /lib64/libc-2.12.so 3fbd98a000-3fbd98e000 r--p 0018a000 08:03 408443 /lib64/libc-2.12.so 3fbd98e000-3fbd98f000 rw-p 0018e000 08:03 408443 /lib64/libc-2.12.so 3fbd98f000-3fbd994000 rw-p 00000000 00:00 0 3fbda00000-3fbda02000 r-xp 00000000 08:03 393336 /lib64/libdl-2.12.so 3fbda02000-3fbdc02000 ---p 00002000 08:03 393336 /lib64/libdl-2.12.so 3fbdc02000-3fbdc03000 r--p 00002000 08:03 393336 /lib64/libdl-2.12.so 3fbdc03000-3fbdc04000 rw-p 00003000 08:03 393336 /lib64/libdl-2.12.so 3fbde00000-3fbde17000 r-xp 00000000 08:03 408444 /lib64/libpthread-2.12.so 3fbde17000-3fbe017000 ---p 00017000 08:03 408444 /lib64/libpthread-2.12.so 3fbe017000-3fbe018000 r--p 00017000 08:03 408444 /lib64/libpthread-2.12.so 3fbe018000-3fbe019000 rw-p 00018000 08:03 408444 /lib64/libpthread-2.12.so 3fbe019000-3fbe01d000 rw-p 00000000 00:00 0 3fbe200000-3fbe283000 r-xp 00000000 08:03 408446 /lib64/libm-2.12.so 3fbe283000-3fbe482000 ---p 00083000 08:03 408446 /lib64/libm-2.12.so 3fbe482000-3fbe483000 r--p 00082000 08:03 408446 /lib64/libm-2.12.so 3fbe483000-3fbe484000 rw-p 00083000 08:03 408446 /lib64/libm-2.12.so 2b71a3e1d000-2b71a3e1f000 rw-p 00000000 00:00 0 2b71a3e2d000-2b71a3e2e000 rw-p 00000000 00:00 0 2b71a3e2e000-2b71a3e44000 r-xp 00000000 00:16 61341698 /share/apps/gcc-4.9.2/lib64/libgcc_s.so.1 2b71a3e44000-2b71a4043000 ---p 00016000 00:16 61341698 /share/apps/gcc-4.9.2/lib64/libgcc_s.so.1 2b71a4043000-2b71a4044000 rw-p 00015000 00:16 61341698 /share/apps/gcc-4.9.2/lib64/libgcc_s.so.1 2b71a4044000-2b71a4047000 rw-p 00000000 00:00 0 2b71a4054000-2b71a4060000 r-xp 00000000 08:03 393268 /lib64/libnss_files-2.12.so 2b71a4060000-2b71a4260000 ---p 0000c000 08:03 393268 /lib64/libnss_files-2.12.so 2b71a4260000-2b71a4261000 r--p 0000c000 08:03 393268 /lib64/libnss_files-2.12.so 2b71a4261000-2b71a4262000 rw-p 0000d000 08:03 393268 /lib64/libnss_files-2.12.so 7ffffc395000-7ffffc3b0000 rw-p 00000000 00:00 0 [stack] 7ffffc3ff000-7ffffc400000 r-xp 00000000 00:00 0 [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall] /share/apps/intel/impi/5.1.1.109/intel64/bin/mpirun: line 241: 62150 Aborted (core dumped) mpiexec.hydra "$@" 0<&0 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.