UT theoretical chemistry code forum

I was trying to build the VASP GPU version with VTSTCODE v190 and was using the Nvidia HPC compiler. I am getting the following messages/errors in the pyamff_fortran section and was wondering if this version is supported with the Nvidia HPC compiler.

make[2]: Entering directory '/share/apps/vasp/6.3.2-build-gpu/src-vtst-beef/build/std/pyamff_fortran'
mpif90 -acc -gpu=cc70,cuda11.0 -c fptype.f90 atoms.f90 neighborlist.f90 behlerParrinello.f90 nntype.f90 trainType.f90 normalization.f90 fingerprints.f90 neuralnetwork.f90 nnmodule.f90 pyamffType.f90 lossgrad.f90 adam.f90 lbfgs_ml.f90 rprop.f90 opts.f90 training.f90 model.f90
fptype.f90:
atoms.f90:
neighborlist.f90:
NVFORTRAN-W-0093-Type conversion of expression performed (neighborlist.f90: 188)
0 inform, 1 warnings, 0 severes, 0 fatal for calcnlist
behlerParrinello.f90:
nntype.f90:
trainType.f90:
normalization.f90:
fingerprints.f90:
NVFORTRAN-S-0027-Illegal integer constant: 4294967296 (fingerprints.f90: 1817)
NVFORTRAN-S-0027-Illegal integer constant: 4294967291 (fingerprints.f90: 1819)
NVFORTRAN-S-0034-Syntax error at or near identifier result (fingerprints.f90: 1823)
NVFORTRAN-S-0310-Illegal statement in the specification part of a MODULE (fingerprints.f90: 1828)
NVFORTRAN-S-0310-Illegal statement in the specification part of a MODULE (fingerprints.f90: 1830)
NVFORTRAN-S-0302-Unmatched ENDFUNCTION statement (fingerprints.f90: 1832)
NVFORTRAN-S-0302-Unmatched ENDSUBROUTINE statement (fingerprints.f90: 1834)
neuralnetwork.f90:
nnmodule.f90:
pyamffType.f90:
lossgrad.f90:
adam.f90:
lbfgs_ml.f90:
NVFORTRAN-W-0093-Type conversion of expression performed (lbfgs_ml.f90: 175)
0 inform, 1 warnings, 0 severes, 0 fatal for lbfgs_step
rprop.f90:
opts.f90:
training.f90:
model.f90:
NVFORTRAN-S-0188-Argument number 4 to train_init: type mismatch (model.f90: 127)
NVFORTRAN-S-0188-Argument number 4 to train_init: type mismatch (model.f90: 129)
0 inform, 0 warnings, 2 severes, 0 fatal for pyamff_init
NVFORTRAN-S-0188-Argument number 6 to trainexec: type mismatch (model.f90: 269)
0 inform, 0 warnings, 1 severes, 0 fatal for pyamff_step
NVFORTRAN-S-0188-Argument number 3 to normalizefps2: type mismatch (model.f90: 508)
0 inform, 0 warnings, 1 severes, 0 fatal for pyamff_calc
make[2]: *** [makefile:8: all] Error 2
make[2]: Leaving directory '/share/apps/vasp/6.3.2-build-gpu/src-vtst-beef/build/std/pyamff_fortran'
make[1]: *** [makefile:145: pyamff_fortran] Error 2
make[1]: Leaving directory '/share/apps/vasp/6.3.2-build-gpu/src-vtst-beef/build/std'
make: *** [makefile:17: std] Error 2

Jeff

Hi Jeff,

Thank you for the report. VTSTCODE v190 is pretty new so we haven't tested the version with the Nvidia HPC compiler yet.

I would recommend to use v184 in the meantime. I will attach v184 just in case you need. For installation, you can check this forum's reply: viewtopic.php?p=25129#p25129.

Let me know if you still have an issue.

Thanks,
Jiyoung

Hi Jeff,

You can try v191 if you want. The type mismatch error issue should be fixed.

Thanks,
Jiyoung