Hi,
I have installed ATAT. When submitting the script to the queue system to run mmaps program or maps program , an error occurred. What’s amazing is that it can output normally when running on the local node.
Here are a few set files:
$(HOME)/.ezvasp.rc
#!/bin/csh
#enter name of vasp executable here
set VASPCMD="vaspstd"
#enter the directories containing the pseudopotentials here
set POTLDA="/home/zhangyuxuan/Pseudopotentials/US"
set POTGGA="/home/zhangyuxuan/Pseudopotentials/US_GGA"
set POTPAWLDA="/home/zhangyuxuan/Pseudopotentials/PAW"
set POTPAWGGA="/home/zhangyuxuan/Pseudopotentials/PAW_GGA"
set POTPAWPBE="/home/zhangyuxuan/Pseudopotentials/PAW_PBE"script file
#!/bin/bash
#SBATCH -J vjob
#SBATCH -o \%x.o%j
#SBATCH -e \%x.e%j
#SBATCH -p intel40
#SBATCH -N 1
#SBATCH -n 40
##SBATCH --ntasks-per-node=40
ulimit -s unlimited
module load intel/psx2018
module load vasp/vasp544_intelgeneral
export OMP_NUM_THREADS=1
export MKL_NUM_THREADS=1
echo "Job started on `hostname` at `date`"
mmaps -d &
pollmach runstruct_vasp mpirun
echo "Job ended on `hostname` at `date`"
echo $SLURM_JOBID" "$SLURM_SUBMIT_DIR" "`date|awk '{ print $2" "$3", "$6" "$4 }'` >> ~/.pbslog
lat.in:
3.980000 0.000000 0.000000
0.000000 3.980000 0.000000
0.000000 0.000000 3.980000
1.000000 0.000000 0.000000
-0.000000 1.000000 0.000000
-0.000000 -0.000000 1.000000
0.000000 0.000000 0.000000 Ba,Sr
0.500000 0.500000 0.500000 Co,Fe
0.500000 0.500000 0.000000 O
0.500000 -0.000000 0.500000 O
-0.000000 0.500000 0.500000 O
vasp.wrap:
[INCAR]
PREC = Normal
ENCUT = 300
ISPIN = 2
ISTART = 0
ICHARG = 2
NELM = 60
EDIFF = 1E-4
ISMEAR = 0
SIGMA = 0.1
ALGO = VeryFast
LREAL = Auto
NPAR = 4
NSW = 1
EDIFFG = -0.05
IBRION = 2
ISIF = 3
ISYM=0
POTIM = 0.5
LWAVE=.FALSE.
LCHARG=.TRUE.
LVTOT=.FALSE.
LVHAR=.FALSE.
KPPRA = 1000
USEPOT = PAWPBE
DOSTATIC
SUBATOM= s/Ba\$/Ba_sv/g
SUBATOM= s/Sr\$/Sr_sv/g
crange.in
1.0*Ba<=0.11
1.0*Ba>=0.09
1.0*Co<=0.13
1.0*Co>=0.11
There is an error when running:
Warning: File /home//zhangyuxuan/.machines.rc not found, running in single machine mo
for more information on the multiple machine mode type chl
Running in /home//zhangyuxuan/ATAT/Ba0.5Sr0.5Co0.8Fe0.2O_3/Ba0.5Sr0.5Co0.8Fe0.2O_3-6/
Unable to find force output in OUTCAR.static - vasp run probably crashed.
There is an error in the vasp.out.static file: there must be 1 or 3 items on line 2 of POSCAR
Any idea what the possible issue can be?
Thanks