LAPACK: Routine ZPOTRF failed during TST Run

[tfarmstrong]

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

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