[gmx-users] ./mdrun-gpu fatal error

lin hen cuteyy83 at live.com
Sat Nov 6 00:16:50 CET 2010

I am new for gromacs, I am trying to run the mdrun-gpu executable:
the step to build the mdrun-gpu:
1. disable the shared libraries:
   //disable shared libraries (can be problematic with MPI, Windows)
2. export LD_LIBRARY_PATH=/path to openmm2.0-Linux64/lib:$ LD_LIBRARY_PATH
3. export OPENMM_PLUGIN_DIR=/path to openmm2.0-Linux64/plugins
4. export OPENMM_ROOT_DIR=/path to openmm2.0-Linux64
5. ./configure
6. cmake -DGMX_OPENMM=ON
7. make mdrun
8. make install
when I got the mdrun-gpu in /src/kernel. 
I put all the shared libs in one folder, point the LD_LIBRARY_PATH to this folder, also openmm libs
The attached is the .tpr file I use in the same folder with mdrun-gpu.
when i run ./mdrun-gpu
it shows:

                         :-)  G  R  O  M  A  C  S  (-:
                   GROningen MAchine for Chemical Simulation
                            :-)  VERSION 4.5.1  (-:
        Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,
      Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra,
        Gerrit Groenhof, Peter Kasson, Per Larsson, Peiter Meulenhoff,
          Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schultz,
                Michael Shirts, Alfons Sijbers, Peter Tieleman,
               Berk Hess, David van der Spoel, and Erik Lindahl.
       Copyright (c) 1991-2000, University of Groningen, The Netherlands.
            Copyright (c) 2001-2010, The GROMACS development team at
        Uppsala University & The Royal Institute of Technology, Sweden.
            check out http://www.gromacs.org for more information.
         This program is free software; you can redistribute it and/or
          modify it under the terms of the GNU General Public License
         as published by the Free Software Foundation; either version 2
             of the License, or (at your option) any later version.
                             :-)  ./mdrun-gpu  (-:
Option     Filename  Type         Description
  -s      topol.tpr  Input        Run input file: tpr tpb tpa
  -o       traj.trr  Output       Full precision trajectory: trr trj cpt
  -x       traj.xtc  Output, Opt. Compressed trajectory (portable xdr format)
-cpi      state.cpt  Input, Opt.  Checkpoint file
-cpo      state.cpt  Output, Opt. Checkpoint file
  -c    confout.gro  Output       Structure file: gro g96 pdb etc.
  -e       ener.edr  Output       Energy file
  -g         md.log  Output       Log file
-dhdl      dhdl.xvg  Output, Opt. xvgr/xmgr file
-field    field.xvg  Output, Opt. xvgr/xmgr file
-table    table.xvg  Input, Opt.  xvgr/xmgr file
-tablep  tablep.xvg  Input, Opt.  xvgr/xmgr file
-tableb   table.xvg  Input, Opt.  xvgr/xmgr file
-rerun    rerun.xtc  Input, Opt.  Trajectory: xtc trr trj gro g96 pdb cpt
-tpi        tpi.xvg  Output, Opt. xvgr/xmgr file
-tpid   tpidist.xvg  Output, Opt. xvgr/xmgr file
 -ei        sam.edi  Input, Opt.  ED sampling input
 -eo        sam.edo  Output, Opt. ED sampling output
  -j       wham.gct  Input, Opt.  General coupling stuff
 -jo        bam.gct  Output, Opt. General coupling stuff
-ffout      gct.xvg  Output, Opt. xvgr/xmgr file
-devout   deviatie.xvg  Output, Opt. xvgr/xmgr file
-runav  runaver.xvg  Output, Opt. xvgr/xmgr file
 -px      pullx.xvg  Output, Opt. xvgr/xmgr file
 -pf      pullf.xvg  Output, Opt. xvgr/xmgr file
-mtx         nm.mtx  Output, Opt. Hessian matrix
 -dn     dipole.ndx  Output, Opt. Index file
Option       Type   Value   Description
-[no]h       bool   no      Print help info and quit
-[no]version bool   no      Print version info and quit
-nice        int    0       Set the nicelevel
-deffnm      string         Set the default filename for all file options
-xvg         enum   xmgrace  xvg plot formatting: xmgrace, xmgr or none
-[no]pd      bool   no      Use particle decompostion
-dd          vector 0 0 0   Domain decomposition grid, 0 is optimize
-npme        int    -1      Number of separate nodes to be used for PME, -1
                            is guess
-ddorder     enum   interleave  DD node order: interleave, pp_pme or cartesian
-[no]ddcheck bool   yes     Check for all bonded interactions with DD
-rdd         real   0       The maximum distance for bonded interactions with
                            DD (nm), 0 is determine from initial coordinates
-rcon        real   0       Maximum distance for P-LINCS (nm), 0 is estimate
-dlb         enum   auto    Dynamic load balancing (with DD): auto, no or yes
-dds         real   0.8     Minimum allowed dlb scaling of the DD cell size
-gcom        int    -1      Global communication frequency
-[no]v       bool   no      Be loud and noisy
-[no]compact bool   yes     Write a compact log file
-[no]seppot  bool   no      Write separate V and dVdl terms for each
                            interaction type and node to the log file(s)
-pforce      real   -1      Print all forces larger than this (kJ/mol nm)
-[no]reprod  bool   no      Try to avoid optimizations that affect binary
-cpt         real   15      Checkpoint interval (minutes)
-[no]cpnum   bool   no      Keep and number checkpoint files
-[no]append  bool   yes     Append to previous output files when continuing
                            from checkpoint instead of adding the simulation
                            part number to all file names
-maxh        real   -1      Terminate after 0.99 times this time (hours)
-multi       int    0       Do multiple simulations in parallel
-replex      int    0       Attempt replica exchange every # steps
-reseed      int    -1      Seed for replica exchange, -1 is generate a seed
-[no]ionize  bool   no      Do a simulation including the effect of an X-Ray
                            bombardment on your system
-device      string         Device option string

Back Off! I just backed up md.log to ./#md.log.14#
Reading file topol.tpr, VERSION 4.0.5 (single precision)
Note: tpx file_version 58, software version 73
Back Off! I just backed up ener.edr to ./#ener.edr.14#
WARNING: OpenMM does not support leap-frog, will use velocity-verlet integrator.

Program mdrun-gpu, VERSION 4.5.1
Source code file: /root/BioWorkBench/TPPS/GROMACS/GROMACS-final/gromacs-4.5.1/src/kernel/openmm_wrapper.cpp, line: 555
Fatal error:
OpenMM supports only the following methods for electrostatics: NoCutoff (i.e. rcoulomb = rvdw = 0 ),Reaction-Field, Ewald or PME.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
"Breaking the Law, Breaking the Law" (Judas Priest)

Could you please help take a look at it? Is there anything wrong with my input file? 
RHEL 5.4  gcc  4.1.2,  CUDA 3.1
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