Code: Select all
vasp.6.1.2 22Jul20 (build Feb 05 2021 00:14:58) complex
executed on LinuxIFC date 2021.02.10 14:16:11
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on NCORE= 1 cores, 48 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Si 05Jan2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 4 - approx SQRT(number of cores). |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing!!!! |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet).
Therefore I have to copy them:
Batch job:
Code: Select all
#!/bin/bash -l
#SBATCH --job-name=VASP_Si
#SBATCH --nodes=1
#SBATCH --tasks-per-node=48
#SBATCH --mem=0
#SBATCH --time=1:00:00
# Load the modules:
module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 vasp/6.1.2
# The real work loop starts here
rm WAVECAR SUMMARY.fcc
for i in 3.5 3.6 3.7 3.8 3.9 4.0 4.1 4.2 4.3 ; do
cat >POSCAR <<!
fcc:
$i
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
1
cartesian
0 0 0
!
echo "a= $i"
srun -n 48 vasp_std
E=`awk '/F=/ {print $0}' OSZICAR` ; echo $i $E >>SUMMARY.fcc
done
Code: Select all
3.5
3.6
3.7
3.8 1 F= -.48645041E+01 E0= -.48630063E+01 d E =-.299563E-02
3.9 1 F= -.48773847E+01 E0= -.48758538E+01 d E =-.306175E-02
4.0 1 F= -.48487436E+01 E0= -.48481092E+01 d E =-.126876E-02
4.1
4.2
4.3 1 F= -.45831166E+01 E0= -.45811836E+01 d E =-.386594E-02
Code: Select all
vasp.6.1.2 22Jul20 (build Feb 05 2021 00:14:58) complex
executed on LinuxIFC date 2021.02.20 08:12:57
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
and SUMMARY.fcc is:
3.5 1 F= -.44190139E+01 E0= -.44166572E+01 d E =-.471331E-02
3.6 1 F= -.46466840E+01 E0= -.46445590E+01 d E =-.424999E-02
3.7 1 F= -.47521909E+01 E0= -.47509426E+01 d E =-.249669E-02
3.8 1 F= -.47936586E+01 E0= -.47923103E+01 d E =-.269665E-02
3.9 1 F= -.47743538E+01 E0= -.47725494E+01 d E =-.360878E-02
4.0 1 F= -.47074598E+01 E0= -.47057908E+01 d E =-.333808E-02
4.1 1 F= -.46065980E+01 E0= -.46013301E+01 d E =-.105359E-01
4.2 1 F= -.45108123E+01 E0= -.45059370E+01 d E =-.975067E-02
4.3 1 F= -.44175090E+01 E0= -.44133512E+01 d E =-.831553E-02
Thank you for your help,
Barbara