Extra messages during job startup and ending on Owens and Pitzer
Extra 'pmlogger' messages during job startup and ending on Owens and Pitzer on March 11, 2019
Pitzer
Gaussian g16b01 G4 problem
Gaussian-4 (G4) theory calculations in Gaussian 16 Rev. B.01 can produce erratic results. A workaround is to use Gaussian 16 Rev. A.03 or Rev. C.01, e.g.:
module load gaussian/g16c01
Gaussian 16 Rev. A.03 has been made the default module on all clusters. A typical symtom is energy blow up in step 8 resulting in an unusually large, erroneous HF/GFHFB2 energy and consequently an incorrect G4 total energy.
LAMMPS ppn=40 GPU problem on Pitzer
On Pitzer both LAMMPS 22Aug18 and 5Jun19 gpu jobs with ppn=40 hang immediately after lammps begins execution. A workaround is to use ppn=39.
