BASISSET mTZVP not allowed

pw_mit

Hi,
I'm trying to optimize a crystal with B97-3c with the following input:

Glycine beta form
CRYSTAL
0 0 0
4
5.0932 6.272 5.3852 113.19
10
{N x y z}*10
OPTGEOM
FULLOPTG
ENDOPT
BASISSET
mTZVP
DFT
B973C
ENDDFT
SHRINK
0 4
5 4 5
ENDSCF

However, it failed with message "ERROR **** CRYSTA **** KEYWORD MTZVP NOT ALLOWED".
Although, it runs well when I remove "OPTGEOM \ FULLOPTG \ ENDOPT".

It seems that 'BASISSET' was not parsed properly.
Do I do anything wrong? Or has anyone seen this issue before?

pw_mit

I'm wondering if it could be related to something wrong I did in building? Because at mean time I also have parallel running issue. Although I hope to solve this input file parse issue first.

fbodo

Hi pw_mit,
I have tried to run the input you shared with us and it works on my end as you can see here. Could you share your output with us so that we can get a better idea of the issue?

pw_mit

Hi Filippo,
Thank you for jump in to help!
Glad to hear it works on your end. I did expect it to work as following the manual.

Here's the input glycine.d12 and output glycine.out files.
Uploading fort.7 file is not allowed here. It has two lines in it:

ERROR **** CRYSTA **** KEYWORD MTZVP     NOT ALLOWED
ERROR **** CRYSTA **** KEYWORD MTZVP     NOT ALLOWED

And there is a warning from the system as:

forrtl: warning (496): BACKSPACE is a no-op on a terminal device

This run was tested with slurm on 1 core on a 48-core machine with such commands:

#SBATCH --nodes=1
#SBATCH --ntasks=1
export OMP_STACKSIZE=16M
export OMP_NUM_THREADS=1
mpirun -np 1 MPPcrystalOMP < glycine.d12 > glycine.out

Since it worked on your end but not mine, I'm afraid it is because something was missing in the building. Is there any clue come to your mind?

Thanks,
Peng