Strange results from Nvidia compiler: vasp 6.4.2
Posted: Fri Sep 22, 2023 1:19 pm
Hello all,
We have 2 suits of compilers on our IBM Power 9 machine: gnu (11.2.1) and Nvidia HPC SDK (23.7 and earlier versions). I found out that vasp executable made from Nvidia compilers crashes on the first ionic step for many well known structures, while GNU compiled executable works fine. It is a CPU version.
nvhpc executable:
gnu executable:
I tried everything with Nvidia compilers - no optimization, different libraries. Nothing helps. What can be an issue?
Thanks,
Sergey
We have 2 suits of compilers on our IBM Power 9 machine: gnu (11.2.1) and Nvidia HPC SDK (23.7 and earlier versions). I found out that vasp executable made from Nvidia compilers crashes on the first ionic step for many well known structures, while GNU compiled executable works fine. It is a CPU version.
nvhpc executable:
Code: Select all
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.173264571665E+04 0.17326E+04 -0.11788E+05 1920 0.130E+03
DAV: 2 -0.230358811178E+03 -0.19630E+04 -0.19301E+04 2360 0.312E+02
DAV: 3 -0.413055714576E+03 -0.18270E+03 -0.18196E+03 2112 0.105E+02
DAV: 4 -0.418346594421E+03 -0.52909E+01 -0.52754E+01 2304 0.184E+01
DAV: 5 -0.418504365022E+03 -0.15777E+00 -0.15760E+00 2368 0.314E+00
DAV: 6 -0.418510569381E+03 -0.62044E-02 -0.62019E-02 2384 0.609E-01
DAV: 7 -0.418510821741E+03 -0.25236E-03 -0.25230E-03 2104 0.119E-01
DAV: 8 -0.418510833627E+03 -0.11886E-04 -0.11878E-04 1352 0.277E-02
DAV: 9 -0.418510835590E+03 -0.19633E-05 -0.19605E-05 1248 0.114E-02
DAV: 10 -0.418510836385E+03 -0.79468E-06 -0.79410E-06 1248 0.694E-03 0.391E+01
DAV: 11 -0.409127465421E+03 0.93834E+01 -0.47181E+00 2496 0.598E+00 0.341E+01
DAV: 12 -0.600727414656E+04 -0.55981E+04 -0.25396E+04 2232 0.427E+02 0.753E+02
DAV: 13 -0.206374649373E+05 -0.14630E+05 -0.16714E+05 3616 0.617E+02 0.942E+02
DAV: 14 -0.199576022174E+04 0.18642E+05 -0.63744E+04 2680 0.473E+02 0.630E+02
DAV: 15 -0.240481014127E+04 -0.40905E+03 -0.32877E+04 3152 0.372E+02 0.254E+02
DAV: 16 -0.949437102878E+03 0.14554E+04 -0.12875E+04 2992 0.197E+02 0.256E+02
DAV: 17 -0.130140804480E+04 -0.35197E+03 -0.32329E+03 2296 0.226E+02 0.190E+02
DAV: 18 -0.802601320115E+03 0.49881E+03 -0.17270E+03 2664 0.133E+02 0.175E+02
DAV: 19 -0.110661176686E+05 -0.10264E+05 -0.38819E+04 3280 0.446E+02 0.135E+03
DAV: 20 -0.673739963064E+04 0.43287E+04 -0.34403E+04 2800 0.387E+02 0.703E+02
DAV: 21 -0.822818573836E+05 -0.75544E+05 -0.14020E+05 3792 0.129E+03 0.135E+03
-----------------------------------------------------------------------------
| |
| 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 ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 5237 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
Code: Select all
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.173243421018E+04 0.17324E+04 -0.11787E+05 1920 0.130E+03
DAV: 2 -0.230370982792E+03 -0.19628E+04 -0.19299E+04 2360 0.312E+02
DAV: 3 -0.413047841306E+03 -0.18268E+03 -0.18194E+03 2112 0.105E+02
DAV: 4 -0.418338752370E+03 -0.52909E+01 -0.52755E+01 2304 0.184E+01
DAV: 5 -0.418496586483E+03 -0.15783E+00 -0.15766E+00 2368 0.314E+00
DAV: 6 -0.418502797412E+03 -0.62109E-02 -0.62085E-02 2384 0.609E-01
DAV: 7 -0.418503050125E+03 -0.25271E-03 -0.25265E-03 2104 0.119E-01
DAV: 8 -0.418503062029E+03 -0.11905E-04 -0.11897E-04 1352 0.277E-02
DAV: 9 -0.418503063997E+03 -0.19678E-05 -0.19648E-05 1248 0.114E-02
DAV: 10 -0.418503064795E+03 -0.79736E-06 -0.79617E-06 1248 0.695E-03 0.391E+01
DAV: 11 -0.409122240809E+03 0.93808E+01 -0.47174E+00 2496 0.598E+00 0.341E+01
DAV: 12 -0.393017308166E+03 0.16105E+02 -0.78579E+01 2288 0.241E+01 0.196E+01
DAV: 13 -0.392867053009E+03 0.15026E+00 -0.99992E+00 2112 0.885E+00 0.118E+01
DAV: 14 -0.392232402868E+03 0.63465E+00 -0.10163E+00 2336 0.289E+00 0.779E+00
DAV: 15 -0.391914142726E+03 0.31826E+00 -0.17821E+00 2128 0.290E+00 0.298E+00
DAV: 16 -0.391920664614E+03 -0.65219E-02 -0.15550E-01 2192 0.123E+00 0.146E+00
DAV: 17 -0.391913112667E+03 0.75519E-02 -0.11686E-01 2144 0.888E-01 0.119E+00
DAV: 18 -0.391901673271E+03 0.11439E-01 -0.41159E-02 2120 0.535E-01 0.471E-01
DAV: 19 -0.391902290698E+03 -0.61743E-03 -0.17945E-02 2256 0.305E-01 0.367E-01
DAV: 20 -0.391901664399E+03 0.62630E-03 -0.87993E-03 2128 0.221E-01 0.341E-01
DAV: 21 -0.391901405796E+03 0.25860E-03 -0.37255E-03 2224 0.169E-01 0.132E-01
DAV: 22 -0.391901429823E+03 -0.24027E-04 -0.12711E-03 2064 0.103E-01 0.990E-02
DAV: 23 -0.391901353266E+03 0.76557E-04 -0.28209E-04 1328 0.549E-02
1 F= -.39959478E+03 E0= -.39959478E+03 d E =-.399595E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.611E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.611E-02
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
Thanks,
Sergey