[Pw_forum] QE in parallel mode
Masoud Shahrokhi
shahrokhimasoud37 at gmail.com
Fri Dec 5 16:40:23 CET 2014
Dear QE users,
I am trying to execute QE in parallel mode. My operation system is
CentOs 5.6. First of all I installed Openmpi-1.6.5, and then I
compiled QE 4.3.2 with ifort 11.1. When I execute QE in single mode
there is no problem but when I execute it in parallel mode I face with
this error:
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 10, file "Unknown"
Image PC Routine Line
Source
pw.x 00000000008EDC3D Unknown Unknown Unknown
pw.x 00000000008EC745 Unknown Unknown Unknown
pw.x 00000000008844F9 Unknown Unknown Unknown
pw.x 000000000081A11D Unknown Unknown Unknown
pw.x 000000000081996A Unknown Unknown Unknown
pw.x 0000000000811361 Unknown Unknown Unknown
pw.x 000000000051E229 buffers_mp_close_ 212 buffers.f90
pw.x 0000000000536839 close_files_ 34
close_files.f90
pw.x 00000000004BB87D stop_run_ 50
stop_run.f90
pw.x 000000000040589F MAIN__ 214 pwscf.f90
pw.x 000000000040543C Unknown Unknown Unknown
libc.so.6 000000327E41D994 Unknown Unknown Unknown
pw.x 0000000000405349 Unknown Unknown Unknown
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 10, file "Unknown"
Image PC Routine Line
Source
pw.x 00000000008EDC3D Unknown Unknown Unknown
pw.x 00000000008EC745 Unknown Unknown Unknown
pw.x 00000000008844F9 Unknown Unknown Unknown
pw.x 000000000081A11D Unknown Unknown Unknown
pw.x 000000000081996A Unknown Unknown Unknown
pw.x 0000000000811361 Unknown Unknown Unknown
pw.x 000000000051E229 buffers_mp_close_ 212 buffers.f90
pw.x 0000000000536839 close_files_ 34
close_files.f90
pw.x 00000000004BB87D stop_run_ 50
stop_run.f90
pw.x 000000000040589F MAIN__ 214 pwscf.f90
pw.x 000000000040543C Unknown Unknown Unknown
libc.so.6 000000327E41D994 Unknown Unknown Unknown
pw.x 0000000000405349 Unknown Unknown Unknown
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 10, file "Unknown"
Image PC Routine Line
Source
pw.x 00000000008EDC3D Unknown Unknown Unknown
pw.x 00000000008EC745 Unknown Unknown Unknown
pw.x 00000000008844F9 Unknown Unknown Unknown
pw.x 000000000081A11D Unknown Unknown Unknown
pw.x 000000000081996A Unknown Unknown Unknown
pw.x 0000000000811361 Unknown Unknown Unknown
pw.x 000000000051E229 buffers_mp_close_ 212 buffers.f90
pw.x 0000000000536839 close_files_ 34
close_files.f90
pw.x 00000000004BB87D stop_run_ 50
stop_run.f90
pw.x 000000000040589F MAIN__ 214 pwscf.f90
pw.x 000000000040543C Unknown Unknown Unknown
libc.so.6 000000327E41D994 Unknown Unknown Unknown
pw.x 0000000000405349 Unknown Unknown Unknown
--------------------------------------------------------------------------
mpirun noticed that the job aborted, but has no info as to the process
that caused that situation.
--------------------------------------------------------------------------
My input file is:
&CONTROL
calculation = 'scf',
restart_mode='from_scratch',
prefix='pir',
outdir= '/root/run-espresso/SiH4',
pseudo_dir= '/root/run-espresso/SiH4',
wf_collect = .true.
/
&SYSTEM
ibrav = 0,
celldm(1) = 35.0,
nat = 5,
ntyp = 2,
ecutwfc = 25,
nspin = 1
occupations='fixed'
nosym = .true. ,
nbnd = 40,
/
&ELECTRONS
electron_maxstep = 50,
mixing_mode = 'plain',
mixing_beta = 0.3,
conv_thr = 1.d-6
/
ATOMIC_SPECIES
Si 28.08 Si.pz-vbc.UPF
H 1.008 H.pz-vbc.UPF
ATOMIC_POSITIONS (angstrom)
Si 0.000000000 0.000000000 0.0000000000
H 0.000000000 1.489000000 0.0000000000
H 0.000000000 -0.496363243 -1.403832088
H -1.21575425 -0.496363243 0.701916043
H 1.21575425 -0.496363243 0.701916043
CELL_PARAMETERS cubic
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
K_POINTS crystal
1
0.00000 0.00000 0.00000 1.0000000
Also I repeated this calculation with QE 5.0.2. But this error still exists.
What should I do?
Please let me know!
Thanks in advance
Masoud Shahrokhi, PhD
Razi University. Iran
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