Hi! I’m a beginner with PSI4 and I want to run an optimization job on graphitic carbon nitride quantum dot. the job performs iterations and converge. However it gives me this in the output file (*** tstop() called on instance-1 at Tue Sep 22 14:34:11 2020
Module time:
user time = 2688.77 seconds = 44.81 minutes
system time = 377.76 seconds = 6.30 minutes
total time = 7497 seconds = 124.95 minutes
Total time:
user time = 2688.77 seconds = 44.81 minutes
system time = 377.76 seconds = 6.30 minutes
total time = 7497 seconds = 124.95 minutes
*** tstart() called on instance-1
*** at Tue Sep 22 14:34:11 2020) I feel like it starts over again. could anyone help and explain what exactly is this please.
“Module time” gives timing information for the last electronic structure computation. “Total time” gives timing information for the entire input file.
If I had to guess, the fragment you posted is for the first gradient computation. Then the module time and the total time are the same because the program has only entered one electronic structure module. If you look at the next gradient, the total time will be larger than the module time because then the total time counts two electronic structure computations.
Yeah I thought about this but the main problem is that the job freezes and keeps hanging after the first gradient without proceeding into the second gradient. Could you help me with this problem?
As I’m a new user I’m not allowed to post the input file so I attached screenshots of them.
The step the job keep hangs at is the step in the picture output2(Last Photo).
Ps: I’m using google cloud platform with 30 gb Ram and 8 cores
