Some problems on running NEB
Posted: Thu Dec 18, 2008 9:11 am
Dear VASP users,
I have used NEB to search TST, but the following errors occurs:
__________________________________________________________
running on 3 nodes
each image running on 3 nodes
distr: one band on 1 nodes, 3 groups
vasp.4.6.6 17Mar03 complex
01/POSCAR found : 1 types and 26 ions
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection operators |
| So try LREAL=.TRUE. in the INCAR file. |
| Mind: If you want to do an extremely accurate calculations keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
-----------------------------------------------------------------------------
One of the processes started by mpirun has exited with a nonzero exit
code. This typically indicates that the process finished in error.
If your process did not finish in error, be sure to include a "return
0" or "exit(0)" in your C code before exiting the application.
PID 24518 failed on node n1 (172.16.1.76) with exit status 174.
-----------------------------------------------------------------------------
forrtl: error (78): process killed (SIGTERM)
_______________________________________________
the INCAR is :
SYSTEM = test NEB
Prec=Accurate
ENCUT=300
ISTART=0
ISMEAR=1
SIGMA=0.15
NSW=40
IMAGES=1
SPIRNG=-5
NELMIN = 4
IBRION=1
NFREE=10
ISIF=3
LCHARG=.FALSE.
LWAVE=.FALSE.
____________________________________________
I don't understant why this problem happen. Could some one help me to understand this and I would really appreciate your help with this.
I have used NEB to search TST, but the following errors occurs:
__________________________________________________________
running on 3 nodes
each image running on 3 nodes
distr: one band on 1 nodes, 3 groups
vasp.4.6.6 17Mar03 complex
01/POSCAR found : 1 types and 26 ions
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection operators |
| So try LREAL=.TRUE. in the INCAR file. |
| Mind: If you want to do an extremely accurate calculations keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
-----------------------------------------------------------------------------
One of the processes started by mpirun has exited with a nonzero exit
code. This typically indicates that the process finished in error.
If your process did not finish in error, be sure to include a "return
0" or "exit(0)" in your C code before exiting the application.
PID 24518 failed on node n1 (172.16.1.76) with exit status 174.
-----------------------------------------------------------------------------
forrtl: error (78): process killed (SIGTERM)
_______________________________________________
the INCAR is :
SYSTEM = test NEB
Prec=Accurate
ENCUT=300
ISTART=0
ISMEAR=1
SIGMA=0.15
NSW=40
IMAGES=1
SPIRNG=-5
NELMIN = 4
IBRION=1
NFREE=10
ISIF=3
LCHARG=.FALSE.
LWAVE=.FALSE.
____________________________________________
I don't understant why this problem happen. Could some one help me to understand this and I would really appreciate your help with this.