NPAR problem with VASP 5.2.11 vs. 4.6.36
Posted: Wed Mar 16, 2011 12:55 pm
Hi there,
I'm doing a frequency calculation with VASP 5.2.11. However, using this version I receive an error:
--snip--
RMM: 34 -0.857539860988E+03 -0.47479E-05 -0.78739E-07 1112 0.132E-03 0.531E-04
RMM: 35 -0.857539861532E+03 -0.54488E-06 -0.25562E-07 918 0.802E-04
1 F= -.85753986E+03 E0= -.85753986E+03 d E =-.222708E-13 mag= 0.0000
Finite differences POTIM= 0.02000 DOF= 12
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| VASP internal routines have requested a change of the k-point set. |
| Unfortunately this is only possible if NPAR=number of nodes. |
| Please remove the tag NPAR from the INCAR file and restart the |
| calculations. |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <---- |
| |
-----------------------------------------------------------------------------
I'd have to unset NPAR loosing about 50% performance. Running the job with the latest VASP 4.6 works fine.
Space group is P1 from start, so no symmetry issues. I'm using the gamma-Version of the code, so I also wonder what the change of k-point set is about.
Thanks,
Alex
I'm doing a frequency calculation with VASP 5.2.11. However, using this version I receive an error:
--snip--
RMM: 34 -0.857539860988E+03 -0.47479E-05 -0.78739E-07 1112 0.132E-03 0.531E-04
RMM: 35 -0.857539861532E+03 -0.54488E-06 -0.25562E-07 918 0.802E-04
1 F= -.85753986E+03 E0= -.85753986E+03 d E =-.222708E-13 mag= 0.0000
Finite differences POTIM= 0.02000 DOF= 12
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| VASP internal routines have requested a change of the k-point set. |
| Unfortunately this is only possible if NPAR=number of nodes. |
| Please remove the tag NPAR from the INCAR file and restart the |
| calculations. |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <---- |
| |
-----------------------------------------------------------------------------
I'd have to unset NPAR loosing about 50% performance. Running the job with the latest VASP 4.6 works fine.
Space group is P1 from start, so no symmetry issues. I'm using the gamma-Version of the code, so I also wonder what the change of k-point set is about.
Thanks,
Alex