[gmx-users] Problem in running CPMD with gmx-3.3.1

[Padmani Sandhu]

Hello all,

*I am running CPMD v4.1 in hybrid with gmx-3.3.1_qmmm-1.3.2. While running
the qmmm_example ethane_em, the mdrun is evoked CPMD but the process was
stopped with an error message without completing energy minimization:*


MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 999.

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.
--------------------------------------------------------------------------

 RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
 ***    RWFOPT| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***

 ****************************************************************
 *                                                              *
 *                        FINAL RESULTS                         *
 *                                                              *
 ****************************************************************

 ****************************************************************
 *                      ATOMIC COORDINATES                      *
 ****************************************************************
       1       H           9.953343       9.349599       8.858271
       2       H           7.204760       7.459873       8.574812
       3       H           7.204760      10.048798      10.634613
       4       H           7.204760      10.540127       7.365387
       5       C           7.885061       9.349599       8.858271
 ****************************************************************


 ****************************************************************


 ELECTRONIC GRADIENT:
    MAX. COMPONENT =    8.50745E-06         NORM =    6.64506E-07

 TOTAL INTEGRATED ELECTRONIC DENSITY
    IN G-SPACE =                                     8.0000000000
    IN R-SPACE =                                     8.0000000000

 (K+E1+L+N+X)           TOTAL ENERGY =           -8.04332535 A.U.
 (K)                  KINETIC ENERGY =            6.74712546 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =           -5.85407209 A.U.
 (S)                           ESELF =            6.64903801 A.U.
 (R)                             ESR =            0.71345062 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -6.33194050 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.56632617 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =           -3.17076439 A.U.
          GRADIENT CORRECTION ENERGY =           -0.20084053 A.U.

 ****************************************************************

*2. the local error log is showing error:*

 process id's: 0, 0, 0
 process stops in file: /home/shalu/CPMD/src/egointer_utils.mod.F90
               at line: 177
               in procedure: INTERFACE
 error message: allocation problem
 call stack:
            1  cpmd


*3. I have tried to run the CPMD_inp.run file generated with the standard
./rgmx script in example with CPMD in terminal individually, it was
terminated with the same error.*

*4. In the next step I have replaced the lines*
&CPMD
 INTERFACE GMX
 MOLECULE CENTER OFF
&END

with the same information from cpmd_inp.run file from CPMD-test example
files having information

&CPMD
  OPTIMIZE WAVEFUNCTION geometry
  molecular dynamics
  restart accumulators wavefunction coordinates velocities cell
  restart nosec nosep nosee
  restart latest
  quench bo
  ODIIS
   5
  MAXSTEP
   1000
  STORE
   5000
  TIMESTEP
   7.0
  EMASS
   500.0
  COMPRESS WRITE32
&END




*and after it the the CPMD worked and exited successfully. *
*Can someone help me to configure the problem with gmx and CPMD interface.*







*With regards,*
*Padmani*