SOC job - forrtl: error (78)

[saran6187]

Hi,
I am running an electronic structure minimization job with spin orbit coupling. The job runs fine for a couple of iterations and then crashes. It gives the following error message after killing the job.

forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmlx4-rdmav2.so 00002AAAB4A2E318 Unknown Unknown Unknown
mpiexec: clean termination accomplished


Everything is working fine for smaller jobs (8 atoms in the cell). The above job has 64 atoms. I am running the job on 121 procs. I am not sure about the source of this error. Kindly let me know if any input is given wrong. I have attached my INCAR and POSCAR file.
INCAR
NPAR = 11
NSIM = 11
LPLANE = .TRUE.
VOSKOWN = 1
ISYM = 0
ISIF = 3
ENCUT = 400
POTIM = 0.5
ISPIN = 2
NSW = 40
IBRION = 2
LORBIT = 10
ISMEAR = 0
SIGMA = 0.1
ALGO = Normal
LNONCOLLINEAR = .TRUE.
LREAL = Auto
LSORBIT = .TRUE.
SAXIS = 0 0 1
GGA_COMPAT = .FALSE

POSCAR:
6.6200
8.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
16 16 32
C
0.0 0.0 0.5
0.0 0.5 0.0
0.5 0.0 0.0
0.5 0.5 0.5
1.0 0.5 0.0
1.0 0.0 0.5
1.5 0.0 0.0
1.5 0.5 0.5
2.0 0.5 0.0
2.0 0.0 0.5
2.5 0.0 0.0
2.5 0.5 0.5
3.0 0.5 0.0
3.0 0.0 0.5
3.5 0.0 0.0
3.5 0.5 0.5
4.0 0.5 0.0
4.0 0.0 0.5
4.5 0.0 0.0
4.5 0.5 0.5
5.0 0.5 0.0
5.0 0.0 0.5
5.5 0.0 0.0
5.5 0.5 0.5
6.0 0.5 0.0
6.0 0.0 0.5
6.5 0.0 0.0
6.5 0.5 0.5
7.0 0.5 0.0
7.0 0.0 0.5
7.5 0.0 0.0
7.5 0.5 0.5
0.0 0.0 0.0
0.0 0.5 0.5
0.5 0.5 0.0
0.5 0.0 0.5
1.0 0.0 0.0
1.0 0.5 0.5
1.5 0.5 0.0
1.5 0.0 0.5
2.0 0.0 0.0
2.0 0.5 0.5
2.5 0.5 0.0
2.5 0.0 0.5
3.0 0.0 0.0
3.0 0.5 0.5
3.5 0.5 0.0
3.5 0.0 0.5
4.0 0.0 0.0
4.0 0.5 0.5
4.5 0.5 0.0
4.5 0.0 0.5
5.0 0.0 0.0
5.0 0.5 0.5
5.5 0.5 0.0
5.5 0.0 0.5
6.0 0.0 0.0
6.0 0.5 0.5
6.5 0.5 0.0
6.5 0.0 0.5
7.0 0.0 0.0
7.0 0.5 0.5
7.5 0.5 0.0
7.5 0.0 0.5

Thanks,
Best regards,
Saran

[admin]

please ask the MD support