:-)  G  R  O  M  A  C  S  (-:

                          GROtesk MACabre and Sinister

                             :-)  VERSION 3.3  (-:


      Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
       Copyright (c) 1991-2000, University of Groningen, The Netherlands.
             Copyright (c) 2001-2004, The GROMACS development team,
            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_d (double precision)  (-:

Option     Filename  Type         Description
------------------------------------------------------------
  -s  ethane_em.tpr  Input        Generic run input: tpr tpb tpa xml
  -o  ethane_em.trr  Output       Full precision trajectory: trr trj
  -x       traj.xtc  Output, Opt. Compressed trajectory (portable xdr format)
  -c  ethane_em.gro  Output       Generic structure: gro g96 pdb xml
  -e       ener.edr  Output       Generic energy: edr ene
  -g         md.log  Output       Log file
-dgdl      dgdl.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
-rerun    rerun.xtc  Input, Opt.  Generic trajectory: xtc trr trj gro g96 pdb
-tpi        tpi.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
 -pi       pull.ppa  Input, Opt.  Pull parameters
 -po    pullout.ppa  Output, Opt. Pull parameters
 -pd       pull.pdo  Output, Opt. Pull data output
 -pn       pull.ndx  Input, Opt.  Index 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]X   bool     no  Use dialog box GUI to edit command line options
       -nice    int     19  Set the nicelevel
     -deffnm string         Set the default filename for all file options
   -[no]xvgr   bool    yes  Add specific codes (legends etc.) in the output
                            xvg files for the xmgrace program
         -np    int      1  Number of nodes, must be the same as used for
                            grompp
         -nt    int      1  Number of threads to start on each node
      -[no]v   bool    yes  Be loud and noisy
-[no]compact   bool    yes  Write a compact log file
-[no]sepdvdl   bool     no  Write separate V and dVdl terms for each
                            interaction type and node to the log file(s)
  -[no]multi   bool     no  Do multiple simulations in parallel (only with
                            -np > 1)
     -replex    int      0  Attempt replica exchange every # steps
     -reseed    int     -1  Seed for replica exchange, -1 is generate a seed
   -[no]glas   bool     no  Do glass simulation with special long range
                            corrections
 -[no]ionize   bool     no  Do a simulation including the effect of an X-Ray
                            bombardment on your system

Getting Loaded...
Reading file ethane_em.tpr, VERSION 3.3 (double precision)
Loaded with Money

QM/MM calculation requested.
Layer 0
nr of QM atoms 4
QMlevel: CPMD/STO-3G

Number of atoms 8 
Atom 1 C in residue 1  selected for QM-link atom with atom 0.
Selected 5 atoms for QM calculation.
QM bounding box:  X: -0.3600 	   1.540 	 dx=   1.900
                  Y:  -1.000 	  0.6300 	 dy=   1.630
                  Z: -0.7900 	  0.9400 	 dz=   1.730
QM simulation box:X:   0.000 	   9.525 	 dx=   9.525
                  Y:   0.000 	   9.525 	 dy=   9.525
                  Z:   0.000 	   9.525 	 dz=   9.525
Low-Memory BFGS Minimizer:
   Tolerance (Fmax)   =  3.00000e+00
   Number of steps    =         1000
-------------------------------------------------------
Program mdrun_d, VERSION 3.3
Source code file: qm_cpmd.c, line: 935

Fatal error:
execlp failed <program can not be found!
The QM program must be accessable from the current path.
> <./cpmdmpi> !
This usually happens if the QM
-------------------------------------------------------

"Pump Up the Volume Along With the Tempo" (Jazzy Jeff)

=========== GROMACS awaits QM-result for present step ==========