Hi everyone,
I'm trying to model a slab of Ge but I get the following errors:
TACC: Done.
TACC: Starting up job 2039927
TACC: Setting up parallel environment for MVAPICH ssh-based mpirun.
TACC: Setup complete. Running job script.
TACC: starting parallel tasks...
running on 32 nodes
distr: one band on 1 nodes, 32 groups
vasp.5.2.11 25Nov10 complex
POSCAR found : 1 types and 56 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
LAPACK: Routine ZPOTRF failed! 25 10 1
TACC: Shutting down parallel environment.
TACC: Shutdown complete. Exiting.
TACC: Cleaning up after job: 2039927
TACC: Done.
I checked the OUTCAR and all the nearest neighbor lengths are quite reasonable. I also tried both ALGO = Normal and Fast with the same result. The strange thing is, I've done a few very similar slab calculations and everything went great with no errors, so I'm at a loss at what could make this calculation different.
LAPACK Routine ZPOTRF fails immediately
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captainalright
LAPACK Routine ZPOTRF fails immediately
Last edited by captainalright on Thu Jul 21, 2011 8:23 pm, edited 1 time in total.
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admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
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LAPACK Routine ZPOTRF fails immediately
As I suppose the TACC people have installed vasp properly, the reason for the ZPOTRF error must be related to your input, please check ALL distances (also those of the atoms with the neighbors in the periodically repeated cell!) once more
Last edited by admin on Wed Aug 31, 2011 4:21 pm, edited 1 time in total.
-
tfarmstrong
- Newbie
- Posts: 4
- Joined: Fri Jan 28, 2011 6:36 pm
LAPACK Routine ZPOTRF fails immediately
Hello, I have also recently noticed this problem while trying to run a TST style code but I get this error after the first itteration has already finished. I also get fewer repeats of this error when i reduce the MPI parallelization.
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
~
The run then freezes on this RMM step which is also strange.
Thanks,
Tom
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
~
The run then freezes on this RMM step which is also strange.
Thanks,
Tom
Last edited by tfarmstrong on Wed Sep 26, 2012 1:00 pm, edited 1 time in total.