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* -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.