>From the error message it seems that ORCA program crashes. Unfortunately, Orca >is no longer supported, which means that if the ORCA's input or anything else >has changed, the gromacs interface may fail.
What you could try is to use the version of ORCA that others have used before. Best, Gerrit Content-Type: text/plain; charset="iso-8859-1" Dear Gromacs Users, I've been running a QM/MM calculation on a protein with fluorescence probe, using gromacs 4.6.7 (double precision with MPI) and ORCA 4.0.1. The following lines were included in the .mdp file, QMMM = yes QMMM-grps = QMatoms QMmethod = B3LYP QMbasis = 6-31G* QMMMscheme = ONIOM QMcharge = -2 QMmult = 2 The run was aborted with the error messages, FATAL ERROR ENCOUNTERED CANNOT OPEN FILE Filename: temp.pc *** Process received signal *** Signal: Segmentation fault (11) Signal code: Address not mapped (1) Failing at address: (nil) [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x11390)[0x2ba5c5ada390] [ 1] /lib/x86_64-linux-gnu/libc.so.6(fgets+0x1e)[0x2ba5c5d53aee] [ 2] /usr/local/g467d5-orca/lib/libmd_mpi_d.so.8(read_orca_output+0x1d8)[0x2ba5c4959b98] [ 3] /usr/local/g467d5-orca/lib/libmd_mpi_d.so.8(call_orca+0xf0)[0x2ba5c495a0d0] [ 4] /usr/local/g467d5-orca/lib/libmd_mpi_d.so.8(calculate_QMMM+0xa67)[0x2ba5c496a647] [ 5] /usr/local/g467d5-orca/lib/libmd_mpi_d.so.8(do_force_lowlevel+0x1629)[0x2ba5c487cdf9] [ 6] /usr/local/g467d5-orca/lib/libmd_mpi_d.so.8(do_force_cutsVERLET+0x17bb)[0x2ba5c48cc31b] [ 7] /usr/local/g467d5-orca/lib/libmd_mpi_d.so.8(do_force+0x17f)[0x2ba5c48d02ef] [ 8] /usr/local/g467d5-orca/lib/libmd_mpi_d.so.8(do_steep+0x5b3)[0x2ba5c48e4c33] [ 9] mdrun_mpi_d(mdrunner+0x15f2)[0x40f172] [10] mdrun_mpi_d(cmain+0x1a17)[0x433f67] [11] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0)[0x2ba5c5d06830] [12] mdrun_mpi_d(_start+0x29)[0x4072b9] *** End of error message *** Segmentation fault (core dumped) I am clueless on where the error came from, would anyone have any insight? Thank you. Best regards, Zoe [http://mlm.polyu.edu.hk/PolyU80_Email_Signature.png] www.polyu.edu.hk/80anniversary<http://www.polyu.edu.hk/80anniversary> Disclaimer: This message (including any attachments) contains confidential information intended for a specific individual and purpose. If you are not the intended recipient, you should delete this message and notify the sender and The Hong Kong Polytechnic University (the University) immediately. Any disclosure, copying, or distribution of this message, or the taking of any action based on it, is strictly prohibited and may be unlawful. The University specifically denies any responsibility for the accuracy or quality of information obtained through University E-mail Facilities. Any views and opinions expressed are only those of the author(s) and do not necessarily represent those of the University and the University accepts no liability whatsoever for any losses or damages incurred or caused to any party as a result of the use of such information. ------------------------------ -- 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.
