<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>dear sir : </DIV>
<DIV> I installed gromacs-orca for qm/mm</DIV>
<DIV>./configure --without-qmmm-orca --with--qmmm-gaussian --enable-mpi </DIV>
<DIV>make </DIV>
<DIV>make install </DIV>
<DIV>MPI is lam-mpi</DIV>
<DIV> </DIV>
<DIV>when run mdrun , the error </DIV>
<DIV>" Back Off! I just backed up md.log to ./#md.log.12#<BR>Getting Loaded...<BR>Reading file pyp.tpr, VERSION 4.5.1 (single precision)<BR>Loaded with Money</DIV>
<DIV>QM/MM calculation requested.<BR>QM/MM calculation requested.<BR>QM/MM calculation requested.<BR>QM/MM calculation requested.<BR>QM/MM calculation requested.<BR>QM/MM calculation requested.<BR>QM/MM calculation requested.<BR>QM/MM calculation requested.<BR>there we go!<BR>there we go!<BR>there we go!<BR>there we go!<BR>there we go!<BR>there we go!<BR>there we go!<BR>Layer 0<BR>nr of QM atoms 22<BR>QMlevel: B3LYP/3-21G</DIV>
<DIV>orca initialised...<BR>[localhost:17937] *** Process received signal ***<BR>[localhost:17939] *** Process received signal ***<BR>[localhost:17937] Signal: Segmentation fault (11)<BR>[localhost:17937] Signal code: Address not mapped (1)<BR>[localhost:17937] Failing at address: 0x10<BR>[localhost:17940] *** Process received signal ***<BR>[localhost:17939] Signal: Segmentation fault (11)<BR>[localhost:17939] Signal code: Address not mapped (1)<BR>[localhost:17939] Failing at address: 0x10<BR>[localhost:17936] *** Process received signal ***<BR>[localhost:17936] Signal: Segmentation fault (11)<BR>[localhost:17936] Signal code: Address not mapped (1)<BR>[localhost:17936] Failing at address: 0x10<BR>[localhost:17934] *** Process received signal ***<BR>[localhost:17938] *** Process received signal ***<BR>[localhost:17934] Signal: Segmentation fault (11)<BR>[localhost:17934] Signal code: Address not mapped (1)<BR>[localhost:17934] Failing at address:
0x10<BR>[localhost:17940] Signal: Segmentation fault (11)<BR>[localhost:17940] Signal code: Address not mapped (1)<BR>[localhost:17940] Failing at address: 0x10<BR>[localhost:17938] Signal: Segmentation fault (11)<BR>[localhost:17938] Signal code: Address not mapped (1)<BR>[localhost:17938] Failing at address: 0x10<BR>[localhost:17939] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430]<BR>[localhost:17939] [ 1] mdrun_dd [0x534a93]<BR>[localhost:17939] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1]<BR>[localhost:17939] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c]<BR>[localhost:17939] [ 4] mdrun_dd(main+0xe69) [0x43d619]<BR>[localhost:17939] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb]<BR>[localhost:17939] [ 6] mdrun_dd [0x41bcfa]<BR>[localhost:17939] *** End of error message ***<BR>[localhost:17936] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430]<BR>[localhost:17936] [ 1] mdrun_dd [0x534a93]<BR>[localhost:17936] [ 2]
mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1]<BR>[localhost:17936] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c]<BR>[localhost:17936] [ 4] mdrun_dd(main+0xe69) [0x43d619]<BR>[localhost:17936] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb]<BR>[localhost:17936] [ 6] mdrun_dd [0x41bcfa]<BR>[localhost:17936] *** End of error message ***<BR>[localhost:17940] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430]<BR>[localhost:17940] [ 1] mdrun_dd [0x534a93]<BR>[localhost:17940] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1]<BR>[localhost:17940] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c]<BR>[localhost:17940] [ 4] mdrun_dd(main+0xe69) [0x43d619]<BR>[localhost:17940] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb]<BR>[localhost:17940] [ 6] mdrun_dd [0x41bcfa]<BR>[localhost:17940] *** End of error message ***<BR>there we go!<BR>[localhost:17935] *** Process received signal ***<BR>[localhost:17935] Signal: Segmentation fault
(11)<BR>[localhost:17935] Signal code: Address not mapped (1)<BR>[localhost:17935] Failing at address: 0x10<BR>[localhost:17935] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430]<BR>[localhost:17935] [ 1] mdrun_dd [0x534a93]<BR>[localhost:17935] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1]<BR>[localhost:17935] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c]<BR>[localhost:17935] [ 4] mdrun_dd(main+0xe69) [0x43d619]<BR>[localhost:17935] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb]<BR>[localhost:17935] [ 6] mdrun_dd [0x41bcfa]<BR>[localhost:17935] *** End of error message ***<BR>[localhost:17934] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430]<BR>[localhost:17934] [ 1] mdrun_dd [0x534a93]<BR>[localhost:17934] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1]<BR>[localhost:17934] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c]<BR>[localhost:17934] [ 4] mdrun_dd(main+0xe69) [0x43d619]<BR>[localhost:17934] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb)
[0x35c4f1c3fb]<BR>[localhost:17934] [ 6] mdrun_dd [0x41bcfa]<BR>[localhost:17934] *** End of error message ***<BR>[localhost:17937] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430]<BR>[localhost:17937] [ 1] mdrun_dd [0x534a93]<BR>[localhost:17937] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1]<BR>[localhost:17937] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c]<BR>[localhost:17937] [ 4] mdrun_dd(main+0xe69) [0x43d619]<BR>[localhost:17937] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x35c4f1c3fb]<BR>[localhost:17937] [ 6] mdrun_dd [0x41bcfa]<BR>[localhost:17937] *** End of error message ***<BR>[localhost:17938] [ 0] /lib64/tls/libpthread.so.0 [0x35c5a0c430]<BR>[localhost:17938] [ 1] mdrun_dd [0x534a93]<BR>[localhost:17938] [ 2] mdrun_dd(init_QMMMrec+0x3e1) [0x5353f1]<BR>[localhost:17938] [ 3] mdrun_dd(mdrunner+0x112c) [0x43200c]<BR>[localhost:17938] [ 4] mdrun_dd(main+0xe69) [0x43d619]<BR>[localhost:17938] [ 5] /lib64/tls/libc.so.6(__libc_start_main+0xdb)
[0x35c4f1c3fb]<BR>[localhost:17938] [ 6] mdrun_dd [0x41bcfa]<BR>[localhost:17938] *** End of error message ***<BR>Making 2D domain decomposition 4 x 2 x 1<BR>--------------------------------------------------------------------------<BR>mpirun noticed that process rank 3 with PID 17936 on node localhost.localdomai exited on signal 11 (Segmentation fault).<BR><BR><BR><A class=plink href="http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844" rel=nofollow target=_blank><IMG class=pimg border=0 alt=4 src="http://opi.yahoo.com/online?u=zhaoxiitc2002&t=4&l=cn"></A></DIV></td></tr></table>