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MarquetteQuantum / MQCT

Computes inelastic scattering cross sections for rotational and vibrational state-to-state transitions in molecule-molecule collisions using a mixed quantum/classical theory approach. Several levels of parallelization are available for efficient execution on a variety of computer architectures.
https://www.sciencedirect.com/science/article/abs/pii/S0010465520300175
GNU General Public License v3.0
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Trouble making default PES #1

Open jrjfeath opened 8 months ago

jrjfeath commented 8 months ago

Attempted to compile the program using several different Fortran compilers:

gcc version 11.4.0 (mpifort) PES_DIRECTORIES/PES_NH3_H2O/pes_h2o_nh3.mod has an unexpected EOF at line 1 column 2. gcc version 4.8.5 (mpifort) Complaints of numerous objects not being a data pointer or an allocatable variable, missing end-do statements, and no implicit types

ifort version 19.0.1.144 (mpiifort) ifort version 15.0.3 (mpiifort) ifort version 13.1.3 (mpiifort) When using mpiifort it complains of several issues in all versions, namely that any release of this compiler did not generate the module files (i.e VARIABLES in matrix_ini.f).

-traceback does not seem to be a gcc compatible command but is used with mpifort which is based on gcc which is confusing.

Would it be possible to know what version of gcc or ifort was used to compile this in hopes that I can get the program to run?

BostanD commented 7 months ago

You need to set up a proper environment for the program to run. Basically, you need modules which are required for MPI calculations, such as: mpich, openmpi (latest versions should be fine). Check for the available modules using: module avail and load the appropriate one from the list using: module load Try all possible versions, if needed.

Also, you need to have appropriate flags which are responsible for the libraries: lapack and blas (may be available as modules, as well). For example: LDFLAGS = -qmkl or LDFLAGS = -llapack -lblas These modules and flags are HPC specific. If none of this works (or you are not able to find them) try to contact the HPC system administrators for help.