partial dos error on parallel computing
Posted: Fri Sep 12, 2014 1:26 pm
hi all,
i am trying to calculate the partial DOS of the GaAs in parallel with mpirun. total dos, bandstructure.phonon calculations were succesfully run in parallel with 16 cores but partial dos crahes with the error below
The job will continue.
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 6
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 57930 RUNNING AT atos1
= EXIT CODE: 13
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
input file is as follows?
ndtset 2
jdtset 1 2
prtwf1 1
prtden1 1
tolvrs1 1.0d-11 # Strict tolerance on (squared) residual of the
#dataset 2 ldos and pdos calculation
#occopt2 5
iscf2 -3
getden2 1
getwfk2 1
prtdos2 3
kptrlatt2 4 -12 4 -12 4 4 -4 -4 -4
ratsph2 3.76 3.76 # This has been ajusted to give approximately 4 valenc electrons per atom
tolwfr2 1.0d-12
natsph2 2
iatsph2 1 2
###kpt-grid and basis set parameters############
ecut 30
ecutsm 5.00000000E-01 Hartree
kptopt 1 # Use symmetry and treat only inequivalent points
#pawecutdg 80
kptrlatt 4 -12 4 -12 4 4 -4 -4 -4
nshiftk 1
shiftk 0.5 0.5 0.5
nstep 80 # Maxiumum number of SCF iterations
##### space group Pm -3 (#200); Bravais cP (primitive cubic)-unit-cell contents ###
#Definition of the unit cell
acell 7.3953702155E+00 7.3953702155E+00 7.3953702155E+00 Bohr
rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
typat 1 2
angdeg 90 90 90
ntypat 2
znucl 31 33
natom 2
nband 30
can you help me to get ride of this problem thx very much......
i am trying to calculate the partial DOS of the GaAs in parallel with mpirun. total dos, bandstructure.phonon calculations were succesfully run in parallel with 16 cores but partial dos crahes with the error below
The job will continue.
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 6
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 57930 RUNNING AT atos1
= EXIT CODE: 13
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
input file is as follows?
ndtset 2
jdtset 1 2
prtwf1 1
prtden1 1
tolvrs1 1.0d-11 # Strict tolerance on (squared) residual of the
#dataset 2 ldos and pdos calculation
#occopt2 5
iscf2 -3
getden2 1
getwfk2 1
prtdos2 3
kptrlatt2 4 -12 4 -12 4 4 -4 -4 -4
ratsph2 3.76 3.76 # This has been ajusted to give approximately 4 valenc electrons per atom
tolwfr2 1.0d-12
natsph2 2
iatsph2 1 2
###kpt-grid and basis set parameters############
ecut 30
ecutsm 5.00000000E-01 Hartree
kptopt 1 # Use symmetry and treat only inequivalent points
#pawecutdg 80
kptrlatt 4 -12 4 -12 4 4 -4 -4 -4
nshiftk 1
shiftk 0.5 0.5 0.5
nstep 80 # Maxiumum number of SCF iterations
##### space group Pm -3 (#200); Bravais cP (primitive cubic)-unit-cell contents ###
#Definition of the unit cell
acell 7.3953702155E+00 7.3953702155E+00 7.3953702155E+00 Bohr
rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
typat 1 2
angdeg 90 90 90
ntypat 2
znucl 31 33
natom 2
nband 30
can you help me to get ride of this problem thx very much......
