I've been using Dalton for a while now trying to get excitation energies using CCSD and CCSDR(3) so far for different systems, but I found one that gives me an error (pNA).
With this system I am doing 3 different calculations:
CCSDR(3) with cc-pvDZ
CCSD with cc-pvTZ
CCSD with aug-cc-pvDZ
the first 2 ended without any problem, but for the last one I got the next error
I used the same input for all of them and just changed the method and basis set. You can find a copy of the output attached to this topic.I/O ERROR IN PUTWA2:
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Sun May 12 18:51:54 2019
Host name : r3446
@ MPI MASTER, node no.: 0
@ Reason: I/O ERROR IN PUTWA2.
Total CPU time used in DALTON: 35 minutes 15 seconds
Total wall time used in DALTON: 50 minutes 30 seconds
QTRACE dump of internal trace stack
1 DALTON main
This are also the resources I am asking for:
#PBS -l mem=64GB
#PBS -l jobfs=100GB
export MKL_NUM_THREADS=$PBS_NCPUS (1)
I thought that maybe is a memory problem?
Thanks for all