[gmx-users] QM/MM simulations

[Iamkaant]

Dear Justin!
I'm very sorry to waste your time, but I've got an issue with ORCA support
in GROMACS and hope you can help me.
I'm installing gromacs-4.6.5 on my Dell PowerEdge R720 machine running Suse
12.3 x64 ( 3.7.10-1.28-desktop core). Installed version of ORCA is
orca_3_0_0_linux_x86-64.
0)Previos steps according to the  installation guide
<http://www.gromacs.org/Documentation/Installation_Instructions>  .
1) cmake
/*cmake .. -DGMX_MPI=ON -DGMX_QMMM_PROGRAM=ORCA
-DCMAKE_INSTALL_PREFIX=/opt/GROMACS-ORCA/ -DGMX_DOUBLE=on
-DFFTW_LIBRARY=/usr/lib64/libfftw3.so.3*/

I get following output. CMake-output.txt
<http://gromacs.5086.x6.nabble.com/file/n5016041/CMake-output.txt>  
Contents of CMakeCache file is here.  CMakeCache.txt
<http://gromacs.5086.x6.nabble.com/file/n5016041/CMakeCache.txt>  
The GMX_QMMM_PROGRAM variable is properly set in CMakeCache.txt:

/*# grep GMX_QMMM_PROGRAM CMakeCache.txt *
GMX_QMMM_PROGRAM:STRING=ORCA 
//ADVANCED property for variable: GMX_QMMM_PROGRAM
 GMX_QMMM_PROGRAM-ADVANCED:INTERNAL=0/ 

and in src/config.h

/*# grep "#define GMX_QMMM_ORCA" src/config.h *
#define GMX_QMMM_ORCA/

2) make & make install, everything without errors.
3) I create .mdp-file with following QMMM parameters

/QMMM                     = yes
QMMM-grps                = QMatoms
QMmethod                 = RHF
QMbasis                  = 3-21G
QMMMscheme               = normal
QMcharge                 = 0
QMmult                   = 1/

and  .ORCAINFO file (as stated in ORCA manual)

/# Optimization step in the Lennard-Jones and point charges field of the MM
atoms
! QMMMOpt
# file containing the Lennard Jones coefficients for the Lennard-Jones
interaction
#%LJCoefficients "temp.LJ"
# file containing the point charges for the electrostatic interaction
#%pointcharges "temp.pc"
%geom
# calculate the exact Hessian before the first optimization step
Calc_Hess true
# in case of a TS optimization the updated Hessian of the previous
# TS optimization run is read instead of calculating a new one
read_temp_Hess true
end/

Variables are set as follows: $BASENAME=topol (name of .tpr and .ORCAINFO
files) and  $ORCA_PATH=/opt/orca_3_0_0_linux_x86-64
I run
//*opt/GROMACS-ORCA/bin/mdrun_mpi_d -v*/
and get 

/...
Back Off! I just backed up md.log to ./#md.log.8#
Reading file topol.tpr, VERSION 4.6.5 (double precision)
Using 1 MPI process
QM/MM calculation requested.
Layer 0
nr of QM atoms 24
QMlevel: RHF/3-21G
-------------------------------------------------------
Program mdrun_mpi_d, VERSION 4.6.5
Source code file: /home/ak87/Downloads/gromacs-4.6.5/src/mdlib/qmmm.c, line:
778
Fatal error:
Ab-initio calculation only supported with Gamess, Gaussian or ORCA.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------
Halting program mdrun_mpi_d
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------/

It is quite strange since such problem was noted in earlier versions of
GROMACS and have been solved by your patch. Therefore, it should not arise
in version 4.6.5, particularly because all variables connected to ORCA are
properly defined in Cmake config files.
Hope for hearing from you. Thanks in advance! 
Sincerely yours,
Andrey.


--
View this message in context: http://gromacs.5086.x6.nabble.com/QM-MM-simulations-tp5008196p5016041.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.