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

[Mark Abraham]

Hi,

There's nothing here that points to a GROMACS-related issue. I think you
should take up the question with the CPMD community.

Mark

On Wed, Sep 16, 2015 at 1:36 PM Padmani Sandhu <padmanisandhu09 at gmail.com>
wrote:

> 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*
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