[Pw_forum] running OpenMPI pw.x error

[K.M. Mohsin]

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
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