problem of vdw-df on vasp 5.2.12 11Nov11

Message

zhu · #1 Post by **zhu** » Tue Feb 11, 2014 9:41 am

Dear All,

I can only use vdw-df1 and vdw-df2 functionals in serial in vasp 5.2.12 11Nov11 but fail in parallel. I download the vdw kernel and create a symbolic link to it in the job directory. Also I directly copy the kernel to the job directory. The following is the error message. What is problem? Thank you for your help.

zhu

vasp:7949 terminated with signal 11 at PC=4a657b SP=7fff62eb7f60. Backtrace:

vasp:7956 terminated with signal 11 at PC=4a657b SP=7fffc5d98e60. Backtrace:

vasp:7953 terminated with signal 11 at PC=4a657b SP=7ffffc52c360. Backtrace:

vasp:7950 terminated with signal 11 at PC=4a657b SP=7fff5f3e3660. Backtrace:

vasp:7951 terminated with signal 11 at PC=4a657b SP=7fffc50934e0. Backtrace:

vasp:7952 terminated with signal 11 at PC=4a657b SP=7fff2a5e4ce0. Backtrace:

vasp:7954 terminated with signal 11 at PC=4a657b SP=7fff4abd1760. Backtrace:

vasp:7955 terminated with signal 11 at PC=4a657b SP=7fffebcfc6e0. Backtrace:
vasp(vdw_calc_spin_+0x1083)[0x4a657b]
vasp(vdw_ll_mp_vdw_nonloc_spin_+0x21a)[0x49f442]
vasp(fexcgs_vdw__+0xf09)[0x559e3b]
vasp(fexcgs_+0x1213)[0x554e0b]
vasp(pot_mp_potlok_+0x469)[0x65882d]
vasp(elmin_+0xaa1)[0x826ff1]
vasp(MAIN__+0x1f273)[0x450a33]
vasp(vdw_calc_spin_+0x1083)[0x4a657b]
vasp(vdw_ll_mp_vdw_nonloc_spin_+0x21a)[0x49f442]
vasp(fexcgs_vdw__+0xf09)[0x559e3b]
vasp(fexcgs_+0x1213)[0x554e0b]
vasp(pot_mp_potlok_+0x469)[0x65882d]
vasp(elmin_+0xaa1)[0x826ff1]
vasp(MAIN__+0x1f273)[0x450a33]
vasp(main+0x3c)[0x4317ac]
vasp(vdw_calc_spin_+0x1083)[0x4a657b]
vasp(vdw_ll_mp_vdw_nonloc_spin_+0x21a)[0x49f442]
vasp(fexcgs_vdw__+0xf09)[0x559e3b]
vasp(fexcgs_+0x1213)[0x554e0b]
vasp(pot_mp_potlok_+0x469)[0x65882d]
vasp(elmin_+0xaa1)[0x826ff1]
vasp(MAIN__+0x1f273)[0x450a33]
vasp(vdw_calc_spin_+0x1083)[0x4a657b]
vasp(vdw_ll_mp_vdw_nonloc_spin_+0x21a)[0x49f442]
vasp(fexcgs_vdw__+0xf09)[0x559e3b]
vasp(fexcgs_+0x1213)[0x554e0b]
vasp(pot_mp_potlok_+0x469)[0x65882d]
vasp(elmin_+0xaa1)[0x826ff1]
vasp(MAIN__+0x1f273)[0x450a33]
vasp(vdw_calc_spin_+0x1083)[0x4a657b]
vasp(vdw_ll_mp_vdw_nonloc_spin_+0x21a)[0x49f442]
vasp(fexcgs_vdw__+0xf09)[0x559e3b]
vasp(fexcgs_+0x1213)[0x554e0b]
vasp(pot_mp_potlok_+0x469)[0x65882d]
vasp(elmin_+0xaa1)[0x826ff1]
vasp(MAIN__+0x1f273)[0x450a33]
vasp(main+0x3c)[0x4317ac]
vasp(vdw_calc_spin_+0x1083)[0x4a657b]
vasp(vdw_ll_mp_vdw_nonloc_spin_+0x21a)[0x49f442]
vasp(fexcgs_vdw__+0xf09)[0x559e3b]
vasp(fexcgs_+0x1213)[0x554e0b]
vasp(pot_mp_potlok_+0x469)[0x65882d]
vasp(elmin_+0xaa1)[0x826ff1]
vasp(MAIN__+0x1f273)[0x450a33]
vasp(main+0x3c)[0x4317ac]
vasp(vdw_calc_spin_+0x1083)[0x4a657b]
vasp(vdw_ll_mp_vdw_nonloc_spin_+0x21a)[0x49f442]
vasp(fexcgs_vdw__+0xf09)[0x559e3b]
vasp(fexcgs_+0x1213)[0x554e0b]
vasp(pot_mp_potlok_+0x469)[0x65882d]
vasp(vdw_calc_spin_+0x1083)[0x4a657b]
vasp(vdw_ll_mp_vdw_nonloc_spin_+0x21a)[0x49f442]
vasp(fexcgs_vdw__+0xf09)[0x559e3b]
vasp(fexcgs_+0x1213)[0x554e0b]
vasp(pot_mp_potlok_+0x469)[0x65882d]
vasp(elmin_+0xaa1)[0x826ff1]
vasp(MAIN__+0x1f273)[0x450a33]
vasp(main+0x3c)[0x4317ac]
vasp(main+0x3c)[0x4317ac]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3e0081ec5d]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3e0081ec5d]
vasp(main+0x3c)[0x4317ac]
vasp(main+0x3c)[0x4317ac]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3e0081ec5d]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3e0081ec5d]
vasp[0x4316a9]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3e0081ec5d]
vasp[0x4316a9]
vasp[0x4316a9]
vasp[0x4316a9]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3e0081ec5d]
vasp[0x4316a9]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3e0081ec5d]
vasp[0x4316a9]
vasp[0x4316a9]
vasp(elmin_+0xaa1)[0x826ff1]
vasp(MAIN__+0x1f273)[0x450a33]
vasp(main+0x3c)[0x4317ac]
/lib64/libc.so.6(__libc_start_main+0xfd)[0x3e0081ec5d]
vasp[0x4316a9]
--------------------------------------------------------------------------
mpirun has exited due to process rank 5 with PID 7954 on
node cn048 exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------

zhu · #2 Post by **zhu** » Sun Feb 16, 2014 3:08 pm

Any suggestion?

Is my INCAR file correct? My system has 13 atoms.

SYSTEM=ZnO
ISTART=0
ICHARG=2
ISPIN=2
PREC=Accurate
NPAR=4

NELM=200
ALGO=N
LREAL=.F.
EDIFF=1E-6
LVDW=.T.
VDW_RADIUS=14
LUSE_VDW=.T.
AGGAC=0.0000
GGA=RE

IBRION=2
NSW=200
ISIF=3
ENCUT=420
EDIFFG=-1E-2

ISMEAR=-5
SIGMA=0.1

kelum · #3 Post by **kelum** » Wed Feb 19, 2014 12:46 pm

Hi,
Are you able to run PBE calculations in parallel?
Can you run spin-unpolarised vdW-DF in parallel (of a small system)?

Actually, the 5.2.12 version will most likely not work properly with ISIF=3 and ISPIN=2, do you still get an error when you switch to ISPIN=1?
There was a bug with the stress calculation but it looks it is only fixed in the new version and not in 5.2.12, you should change to 5.3.3.
Or, if you have access to the code, go to line where VDW_CALC_spin is called (it should be 137), add ISIF as the last parameter after "stress" and
delete the next line stress=0.d0. That might fix your issues, but otherwise the newest version is recommended.
jik

zhu · #4 Post by **zhu** » Sat Feb 22, 2014 10:41 am

Hi
I can run PBE calculation without vdW-DF and spin-unpolarised vdW-DF calculation in parallel. I will go to vasp 5.3.3. Thank you very much.

Jiajie