dear sir : I installed gromacs-orca for qm/mm ./configure --without-qmmm-orca --with--qmmm-gaussian --enable-mpi make make install MPI is lam-mpi when run mdrun , the error " Back Off! I just backed up md.log to ./#md.log.12# Getting Loaded... Reading file pyp.tpr, VERSION 4.5.1 (single precision) Loaded with Money QM/MM calculation requested. QM/MM calculation requested. QM/MM calculation requested. QM/MM calculation requested. QM/MM calculation requested. QM/MM calculation requested. QM/MM calculation requested. QM/MM calculation requested. there we go! there we go! there we go! there we go! there we go! there we go! there we go! Layer 0 nr of QM atoms 22 QMlevel: B3LYP/3-21G orca initialised... [localhost:17937] *** Process received signal *** [localhost:17939] *** Process received signal *** [localhost:17937] Signal: Segmentation fault (11) [localhost:17937] Signal code: Address not mapped (1) [localhost:17937] Failing at address: 0x10 [localhost:17940] *** Process received signal *** [localhost:17939] Signal: Segmentation fault (11) [localhost:17939] Signal code: Address not mapped (1) [localhost:17939] Failing at address: 0x10 [localhost:17936] *** Process received signal *** [localhost:17936] Signal: Segmentation fault (11) [localhost:17936] Signal code: Address not mapped (1) [localhost:17936] Failing at address: 0x10 [localhost:17934] *** Process received signal *** [localhost:17938] *** Process received signal *** [localhost:17934] Signal: Segmentation fault (11) [localhost:17934] Signal code: Address not mapped (1) [localhost:17934] Failing at address: 0x10 [localhost:17940] Signal: Segmentation fault (11) [localhost:17940] Signal code: Address not mapped (1) [localhost:17940] Failing at address: 0x10 [localhost:17938] Signal: Segmentation fault (11) [localhost:17938] Signal code: Address not mapped (1) [localhost:17938] Failing at address: 0x10 [localhost:17939] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430] [localhost:17939] [ 1] mdrun_dd [0x534a93] [localhost:17939] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1] [localhost:17939] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c] [localhost:17939] [ 4] mdrun_dd(main+0xe69) [0x43d619] [localhost:17939] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb] [localhost:17939] [ 6] mdrun_dd [0x41bcfa] [localhost:17939] *** End of error message *** [localhost:17936] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430] [localhost:17936] [ 1] mdrun_dd [0x534a93] [localhost:17936] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1] [localhost:17936] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c] [localhost:17936] [ 4] mdrun_dd(main+0xe69) [0x43d619] [localhost:17936] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb] [localhost:17936] [ 6] mdrun_dd [0x41bcfa] [localhost:17936] *** End of error message *** [localhost:17940] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430] [localhost:17940] [ 1] mdrun_dd [0x534a93] [localhost:17940] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1] [localhost:17940] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c] [localhost:17940] [ 4] mdrun_dd(main+0xe69) [0x43d619] [localhost:17940] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb] [localhost:17940] [ 6] mdrun_dd [0x41bcfa] [localhost:17940] *** End of error message *** there we go! [localhost:17935] *** Process received signal *** [localhost:17935] Signal: Segmentation fault (11) [localhost:17935] Signal code: Address not mapped (1) [localhost:17935] Failing at address: 0x10 [localhost:17935] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430] [localhost:17935] [ 1] mdrun_dd [0x534a93] [localhost:17935] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1] [localhost:17935] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c] [localhost:17935] [ 4] mdrun_dd(main+0xe69) [0x43d619] [localhost:17935] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb] [localhost:17935] [ 6] mdrun_dd [0x41bcfa] [localhost:17935] *** End of error message *** [localhost:17934] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430] [localhost:17934] [ 1] mdrun_dd [0x534a93] [localhost:17934] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1] [localhost:17934] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c] [localhost:17934] [ 4] mdrun_dd(main+0xe69) [0x43d619] [localhost:17934] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb] [localhost:17934] [ 6] mdrun_dd [0x41bcfa] [localhost:17934] *** End of error message *** [localhost:17937] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430] [localhost:17937] [ 1] mdrun_dd [0x534a93] [localhost:17937] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1] [localhost:17937] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c] [localhost:17937] [ 4] mdrun_dd(main+0xe69) [0x43d619] [localhost:17937] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb] [localhost:17937] [ 6] mdrun_dd [0x41bcfa] [localhost:17937] *** End of error message *** [localhost:17938] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430] [localhost:17938] [ 1] mdrun_dd [0x534a93] [localhost:17938] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1] [localhost:17938] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c] [localhost:17938] [ 4] mdrun_dd(main+0xe69) [0x43d619] [localhost:17938] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb] [localhost:17938] [ 6] mdrun_dd [0x41bcfa] [localhost:17938] *** End of error message *** Making 2D domain decomposition 4 x 2 x 1 -------------------------------------------------------------------------- mpirun noticed that process rank 3 with PID 17936 on node localhost.localdomai exited on signal 11 (Segmentation fault).
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