[gmx-users] QM/MM-ORCA Point Charge Correction Error (Zoe Chan)

[Groenhof, Gerrit]

>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

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