DFT-D calculation crashes (segmentation fault)
Posted: Mon Jun 13, 2011 11:36 pm
I am using the latest source code (01/2011) to do DFT-D calculations, and am experiencing the following problem:
_pmii_daemon(SIGCHLD): [NID 12638] [c15-3c1s7n2] [Mon Jun 13 12:21:59 2011] PE 1 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12639] [c15-3c1s7n3] [Mon Jun 13 12:22:01 2011] PE 4 exit signal Segmentation fault
[NID 12638] 2011-06-13 12:21:59 Apid 11100062: initiated application termination
_pmii_daemon(SIGCHLD): [NID 12642] [c15-3c2s0n2] [Mon Jun 13 12:22:01 2011] PE 14 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12646] [c15-3c2s1n2] [Mon Jun 13 12:22:01 2011] PE 29 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12640] [c15-3c2s0n0] [Mon Jun 13 12:22:00 2011] PE 8 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12645] [c15-3c2s1n1] [Mon Jun 13 12:22:00 2011] PE 24 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12644] [c15-3c2s1n0] [Mon Jun 13 12:22:01 2011] PE 22 exit signal Segmentation fault
when I include the following lines
LVDW = .TRUE.
VDW_C6 = 24.670 81.24
VDW_R0 = 1.639 1.7721
in the INCAR. The job crashes exactly after two steps. Rest of the INCAR is:
GGA=PE
LPLANE = .TRUE.
LREAL = Auto
PREC = normal
ALGO = Very_Fast
EDIFF=1e-5
ISMEAR=1
SIGMA=0.1
ISIF = 2
IBRION = 1
POTIM = 0.5
EDIFFG= -0.05
NSW= 20
The problem goes away entirely when I turn off DFT-D.
The system is a single Au atom on the Pd(111) surface:
Au on Pd(111)
2.7951931
3.0000000000000000 0.0000000000000000 0.0000000000000000
1.5000000000000000 2.5980762000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.9814623900000000
36 1
Selective dynamics
Direct
0.2222222222222214 0.2222222222222222 0.2727272727272727 F F F
0.5555555555555556 0.2222222222222222 0.2727272727272727 F F F
0.8888888888888889 0.2222222222222222 0.2727272727272727 F F F
0.2222222222222222 0.5555555555555556 0.2727272727272727 F F F
0.5555555555555556 0.5555555555555556 0.2727272727272727 F F F
0.8888888888888889 0.5555555555555556 0.2727272727272727 F F F
0.2222222222222222 0.8888888888888889 0.2727272727272727 F F F
0.5555555555555556 0.8888888888888889 0.2727272727272727 F F F
0.8888888888888889 0.8888888888888889 0.2727272727272727 F F F
0.0000000000000000 0.0000000000000000 0.1818181818181818 F F F
0.3333333333333333 0.0000000000000000 0.1818181818181818 F F F
0.6666666666666667 0.0000000000000000 0.1818181818181818 F F F
0.0000000000000000 0.3333333333333333 0.1818181818181818 F F F
0.3333333333333333 0.3333333333333333 0.1818181818181818 F F F
0.6666666666666667 0.3333333333333333 0.1818181818181818 F F F
0.0000000000000000 0.6666666666666667 0.1818181818181818 F F F
0.3333333333333333 0.6666666666666667 0.1818181818181818 F F F
0.6666666666666667 0.6666666666666667 0.1818181818181818 F F F
0.1111111111111111 0.1111111111111111 0.0909090909090935 F F F
0.4444444444444444 0.1111111111111111 0.0909090909090935 F F F
0.7777777777777778 0.1111111111111111 0.0909090909090935 F F F
0.1111111111111111 0.4444444444444444 0.0909090909090935 F F F
0.4444444444444444 0.4444444444444444 0.0909090909090935 F F F
0.7777777777777778 0.4444444444444444 0.0909090909090935 F F F
0.1111111111111111 0.7777777777777778 0.0909090909090935 F F F
0.4444444444444444 0.7777777777777778 0.0909090909090935 F F F
0.7777777777777778 0.7777777777777778 0.0909090909090935 F F F
0.2222222222222222 0.2222222222222222 0.0000000000000000 F F F
0.5555555555555556 0.2222222222222222 0.0000000000000000 F F F
0.8888888888888889 0.2222222222222222 0.0000000000000000 F F F
0.2222222222222222 0.5555555555555556 0.0000000000000000 F F F
0.5555555555555556 0.5555555555555556 0.0000000000000000 F F F
0.8888888888888889 0.5555555555555556 0.0000000000000000 F F F
0.2222222222222222 0.8888888888888889 0.0000000000000000 F F F
0.5555555555555556 0.8888888888888889 0.0000000000000000 F F F
0.8888888888888889 0.8888888888888889 0.0000000000000000 F F F
0.4444444444444444 0.4444444444444444 0.3508225136631581 T T T
I would really appreciate any idea on how to fix this error. Thanks.
_pmii_daemon(SIGCHLD): [NID 12638] [c15-3c1s7n2] [Mon Jun 13 12:21:59 2011] PE 1 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12639] [c15-3c1s7n3] [Mon Jun 13 12:22:01 2011] PE 4 exit signal Segmentation fault
[NID 12638] 2011-06-13 12:21:59 Apid 11100062: initiated application termination
_pmii_daemon(SIGCHLD): [NID 12642] [c15-3c2s0n2] [Mon Jun 13 12:22:01 2011] PE 14 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12646] [c15-3c2s1n2] [Mon Jun 13 12:22:01 2011] PE 29 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12640] [c15-3c2s0n0] [Mon Jun 13 12:22:00 2011] PE 8 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12645] [c15-3c2s1n1] [Mon Jun 13 12:22:00 2011] PE 24 exit signal Segmentation fault
_pmii_daemon(SIGCHLD): [NID 12644] [c15-3c2s1n0] [Mon Jun 13 12:22:01 2011] PE 22 exit signal Segmentation fault
when I include the following lines
LVDW = .TRUE.
VDW_C6 = 24.670 81.24
VDW_R0 = 1.639 1.7721
in the INCAR. The job crashes exactly after two steps. Rest of the INCAR is:
GGA=PE
LPLANE = .TRUE.
LREAL = Auto
PREC = normal
ALGO = Very_Fast
EDIFF=1e-5
ISMEAR=1
SIGMA=0.1
ISIF = 2
IBRION = 1
POTIM = 0.5
EDIFFG= -0.05
NSW= 20
The problem goes away entirely when I turn off DFT-D.
The system is a single Au atom on the Pd(111) surface:
Au on Pd(111)
2.7951931
3.0000000000000000 0.0000000000000000 0.0000000000000000
1.5000000000000000 2.5980762000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.9814623900000000
36 1
Selective dynamics
Direct
0.2222222222222214 0.2222222222222222 0.2727272727272727 F F F
0.5555555555555556 0.2222222222222222 0.2727272727272727 F F F
0.8888888888888889 0.2222222222222222 0.2727272727272727 F F F
0.2222222222222222 0.5555555555555556 0.2727272727272727 F F F
0.5555555555555556 0.5555555555555556 0.2727272727272727 F F F
0.8888888888888889 0.5555555555555556 0.2727272727272727 F F F
0.2222222222222222 0.8888888888888889 0.2727272727272727 F F F
0.5555555555555556 0.8888888888888889 0.2727272727272727 F F F
0.8888888888888889 0.8888888888888889 0.2727272727272727 F F F
0.0000000000000000 0.0000000000000000 0.1818181818181818 F F F
0.3333333333333333 0.0000000000000000 0.1818181818181818 F F F
0.6666666666666667 0.0000000000000000 0.1818181818181818 F F F
0.0000000000000000 0.3333333333333333 0.1818181818181818 F F F
0.3333333333333333 0.3333333333333333 0.1818181818181818 F F F
0.6666666666666667 0.3333333333333333 0.1818181818181818 F F F
0.0000000000000000 0.6666666666666667 0.1818181818181818 F F F
0.3333333333333333 0.6666666666666667 0.1818181818181818 F F F
0.6666666666666667 0.6666666666666667 0.1818181818181818 F F F
0.1111111111111111 0.1111111111111111 0.0909090909090935 F F F
0.4444444444444444 0.1111111111111111 0.0909090909090935 F F F
0.7777777777777778 0.1111111111111111 0.0909090909090935 F F F
0.1111111111111111 0.4444444444444444 0.0909090909090935 F F F
0.4444444444444444 0.4444444444444444 0.0909090909090935 F F F
0.7777777777777778 0.4444444444444444 0.0909090909090935 F F F
0.1111111111111111 0.7777777777777778 0.0909090909090935 F F F
0.4444444444444444 0.7777777777777778 0.0909090909090935 F F F
0.7777777777777778 0.7777777777777778 0.0909090909090935 F F F
0.2222222222222222 0.2222222222222222 0.0000000000000000 F F F
0.5555555555555556 0.2222222222222222 0.0000000000000000 F F F
0.8888888888888889 0.2222222222222222 0.0000000000000000 F F F
0.2222222222222222 0.5555555555555556 0.0000000000000000 F F F
0.5555555555555556 0.5555555555555556 0.0000000000000000 F F F
0.8888888888888889 0.5555555555555556 0.0000000000000000 F F F
0.2222222222222222 0.8888888888888889 0.0000000000000000 F F F
0.5555555555555556 0.8888888888888889 0.0000000000000000 F F F
0.8888888888888889 0.8888888888888889 0.0000000000000000 F F F
0.4444444444444444 0.4444444444444444 0.3508225136631581 T T T
I would really appreciate any idea on how to fix this error. Thanks.