Dear Paolo, Thank you so much for your help. It worked !. For others benefit, I am explaining what mistake/ correction I made. 1. First of all, file permission needs to be correct. 2. I added one line in PBS file to locate my input file. So my corrected PBS is as follows,
#!/bin/bash #PBS -l nodes=1:ppn=16 #PBS -l walltime=00:05:00 #PBS -q workq #PBS -A hpc_graphene01 BIN_DIR=$ESPRESSO_ROOT/bin myfile=/home/kmohsi1/QE mpirun -np 16 $BIN_DIR/pw.x -i $myfile/gr.in Thanks all again. ----------------------------- Date: Wed, 13 Apr 2016 07:29:07 +0200 From: Paolo Giannozzi <[email protected]> Subject: Re: [Pw_forum] running OpenMPI pw.x error To: PWSCF Forum <[email protected]> Message-ID: <capmgbctplof7ukxnf5weur6a6o842g1kgr9zzfkjenaj00_...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" On Wed, Apr 13, 2016 at 3:19 AM, K.M. Mohsin <[email protected]> wrote: Error in routine read_input (2): opening input file > the input file is not there (or it is not readable anyway) Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160413/ea9c5b2e/attachment-0001.html Date: Tue, 12 Apr 2016 20:19:21 -0500 From: "K.M. Mohsin" <[email protected]> Subject: [Pw_forum] running OpenMPI pw.x error To: [email protected] Message-ID: <caccngp4j2y2ot50fm3g7s0ugc8+m+jf15etws7ghcsqgnne...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear all, I am trying to calculate SCF for graphene (2D bulk) using 16 processors. I am having following errors. I am attaching Input and PBS file at the bottom of email. Thanks. *Error : * -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD with errorcode 1. 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. *Inside output file: * Program PWSCF v.5.1 starts on 9Apr2016 at 12:38:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%% Error in routine read_input (2): opening input file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... This error message is repeated 16 times from each processors. *My input file:* &CONTROL calculation = 'scf' restart_mode='from_scratch', prefix='graphene', pseudo_dir = '/home/kmohsi1/QE/', outdir='./', / &SYSTEM ibrav= 0, celldm(1) =4.7375, nat= 2, ntyp= 1, ecutwfc =70.0, ecutrho=560.0, occupations='smearing', nbnd = 8, degauss=0.1, exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS diagonalization='david', electron_maxstep = 100, mixing_mode = 'plain', mixing_beta = 0.7, conv_thr = 1.0d-2, / CELL_PARAMETERS alat 1.000000000 0.000000000 0.000000000 0.500000000 0.866025400 0.000000000 0.000000000 0.000000000 12.000000000 ATOMIC_SPECIES C 12.00000 C.pz-rrkjus.UPF ATOMIC_POSITIONS alat C 0.000000000 0.00000000 0.000000 C 0.000000000 0.5773503 0.000000 K_POINTS tpiba_b 4 0.0000000 0.0000000 0.000 10 1.0000000 0.0000000 0.000 10 1.0000000 0.5773503 0.000 10 0.0000000 0.0000000 0.000 10 *For job submission I used following PBS file, * #!/bin/bash #PBS -l nodes=1:ppn=16 #PBS -l walltime=00:05:00 #PBS -q workq #PBS -A hpc_graphene01 BIN_DIR=$ESPRESSO_ROOT/bin mpirun -np 16 $BIN_DIR/pw.x -i gr.in I appreciate any help, suggestion or comments. If I am missing any necessary postfix or prefix in PBS command, please remind me. Thanks. -- K. M. MOHSIN PhD candidate Dept. of Electrical and Computer Engineering, Louisiana State University, Baton Rouge, LA. U.S.A. Phone : +1 (832) 868 8371 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160412/a7e874fa/attachment-0001.html -- K. M. MOHSIN Graduate Research Assistant, Dept. of Electrical and Computer Engineering, Louisiana State University, Baton Rouge, LA. U.S.A. Phone : +1 (832) 868 8371
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
