My Community

Hello, I have also recently noticed a problem while trying to run a TST style code. I get this error after the first iteration has already finished. I also get fewer repeats of this error when i reduce the MPI parellization and also when I use the gamma version. The run will either fail and abort or get stuck in what appears to be a continuous loop never making it to the next RMM step but never aborting.

Here is my output:

TACC: Starting up job 762207
TACC: Setting up parallel environment for MVAPICH ssh-based mpirun.
TACC: Setup complete. Running job script.
TACC: starting parallel tasks...
running on 32 nodes
each image running on 2 nodes
distr: one band on 1 nodes, 2 groups
vasp.5.2.11 25Nov10 gamma-only
01/POSCAR found : 2 types and 56 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 2 Mass 1.00797000000000 1.00000000000000

-----------------------------------------------------------------------------
| |
| 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 opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: At the moment your POTCAR file does not contain real space |
| projectors, and has to be modified, BUT if you |
| want to do an extremely accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
00/POSCAR found : 2 types and 56 ions
POSCAR found type information on POSCAR Mg H
17/POSCAR found : 2 types and 56 ions
generate k-points for: 1 1 1
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 6 )
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(
c)
RMM: 1 0.287626338912E+03 0.28763E+03 -0.12248E+04 178 0.201E+02
RMM: 2 0.255442317453E+01 -0.28507E+03 -0.25874E+03 178 0.434E+01
RMM: 3 -0.572128525556E+02 -0.59767E+02 -0.42482E+02 178 0.177E+01
RMM: 4 -0.714720065110E+02 -0.14259E+02 -0.83659E+01 178 0.994E+00
RMM: 5 -0.744766783391E+02 -0.30047E+01 -0.21034E+01 178 0.581E+00
RMM: 6 -0.753093982663E+02 -0.83272E+00 -0.64885E+00 178 0.370E+00
RMM: 7 -0.755699832021E+02 -0.26058E+00 -0.22883E+00 178 0.250E+00
RMM: 8 -0.756759771690E+02 -0.10599E+00 -0.98134E-01 178 0.176E+00
RMM: 9 -0.757705087792E+02 -0.94532E-01 -0.91748E-01 404 0.128E+00
RMM: 10 -0.757838363811E+02 -0.13328E-01 -0.12954E-01 415 0.421E-01
RMM: 11 -0.757845879056E+02 -0.75152E-03 -0.53416E-03 379 0.850E-02
RMM: 12 -0.757847966341E+02 -0.20873E-03 -0.19416E-03 351 0.462E-02 0.639E
+00
RMM: 13 -0.808222072876E+02 -0.50374E+01 -0.60468E-01 367 0.572E-01 0.792E
+00
RMM: 14 -0.739932953135E+02 0.68289E+01 -0.71926E-02 367 0.230E-01 0.360E
+00
RMM: 15 -0.760213152557E+02 -0.20280E+01 -0.30080E-02 368 0.169E-01 0.498E
RMM: 16 -0.735494035681E+02 0.24719E+01 -0.37755E-02 361 0.199E-01 0.152E
+00
RMM: 17 -0.734635795902E+02 0.85824E-01 -0.40962E-02 366 0.218E-01 0.384E
-01
RMM: 18 -0.734581771572E+02 0.54024E-02 -0.40811E-03 361 0.673E-02 0.194E
-01
RMM: 19 -0.734560211359E+02 0.21560E-02 -0.12503E-03 356 0.340E-02 0.795E
-02
RMM: 20 -0.734555868441E+02 0.43429E-03 -0.26475E-04 333 0.164E-02 0.396E
-02
RMM: 21 -0.734553074069E+02 0.27944E-03 -0.14613E-04 315 0.119E-02 0.189E
-02
RMM: 22 -0.734552053801E+02 0.10203E-03 -0.80077E-05 291 0.892E-03 0.137E
-02
RMM: 23 -0.734554300573E+02 -0.22468E-03 -0.41546E-05 273 0.628E-03 0.819E
-03
RMM: 24 -0.734557984335E+02 -0.36838E-03 -0.29444E-05 273 0.538E-03 0.441E
-03
RMM: 25 -0.734559864715E+02 -0.18804E-03 -0.83426E-06 238 0.376E-03 0.262E
-03
RMM: 26 -0.734560750347E+02 -0.88563E-04 -0.20816E-06 214 0.237E-03
1 F= -.73456075E+02 E0= -.73480950E+02 d E =-.734561E+02
BRION: g(F)= NaN g(S)= NaN
bond charge predicted
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed! 1 1 1
N E dE d eps ncg rms rms(
c)
RMM: 1 -0.746956004531E+02 -0.12396E+01 -0.21459E+01 362 0.288E+00 0.824E
-01
RMM: 2 -0.747852085681E+02 -0.89608E-01 -0.12795E+00 356 0.492E-01 0.153E
+00
RMM: 3 -0.746737783807E+02 0.11143E+00 -0.31363E-02 387 0.137E-01 0.119E
+00
RMM: 4 -0.746535763501E+02 0.20202E-01 -0.11491E-03 361 0.381E-02 0.109E
+00
RMM: 5 -0.746582171531E+02 -0.46408E-02 -0.14587E-03 335 0.265E-02 0.129E
+00
RMM: 6 -0.746348580573E+02 0.23359E-01 -0.60290E-02 356 0.127E-01 0.154E
-01
RMM: 7 -0.746338385828E+02 0.10195E-02 -0.98038E-04 320 0.272E-02 0.984E
-02
RMM: 8 -0.746333722917E+02 0.46629E-03 -0.53172E-04 323 0.145E-02 0.214E
-02
RMM: 9 -0.746334001467E+02 -0.27855E-04 -0.47411E-05 262 0.688E-03
~


I can post my INCAR, and POSCARs if that would help as well. Is it possible that my steps are too far apart for it to reconcile an energy?

Thanks,
Tom

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP