I have recently installed the Nightly build binary (Linux only) version of the Psi4 code.
My system is reasonably big (36x2 = 72 atoms, or 24x2 = 48 atoms). I have decomposed the super-molecule into two parts. This was possible considering it as the consequence of two monomers. Each monomer has a charge of 0 and multiplicity of 1 (please see below). When I ran a SAPT0 calculation for this system, I could end up with the following error even after increasing the memory to some large extent. I need your kind and favorable advises in resolving this problem.
Following are the last lines the output file.
*** tstop() called on node001 at Thu Dec 10 12:12:41 2015
user time = 1804.65 seconds = 30.08 minutes
system time = 32.97 seconds = 0.55 minutes
total time = 1838 seconds = 30.63 minutes
user time = 9769.61 seconds = 162.83 minutes
system time = 131.23 seconds = 2.19 minutes
total time = 10053 seconds = 167.55 minutes
*** tstart() called on node001
*** at Thu Dec 10 12:12:41 2015
6 June 2009
NSO = 1104
NMO = 1104
NRI = 3456
NRI (Elst) = 4128
NOCC A = 87
NOCC B = 87
FOCC A = 24
FOCC B = 24
NVIR A = 1017
NVIR B = 1017
Elst10,r = -0.000048414448 H
Exch10 = 0.001101146326 H
Exch10 (S^2) = 0.001100550800 H
The input of the above output is something like the following (I did not paste the whole coordinates here). Please note that I have tested the memory upto 65GB, although in the following example I have shown it for 5GB.
Thank you very much for your kind explanations. It is not a problem with the PSI4 scratch. For instance, in my pbs script, I refer it to the /SCRATCH directory designed for this specific purpose. We normally use this scratch folder (in different nodes) for GAUSSSIAN, GAMESS, VASP, and SIESTA calculations, etc, and such calculations do not end up with kind of disk space problems, similar to the one you mentioned above. Please advice more if possible so that it can help me to fix the problem. Thank you very much once again for your kind tips.
Have you tried it without the asynchronous IO keywords? Otherwise, I’ll need to know your molecule to diagnose any further. You can send it to psi4aiqc+feedback Gmail address if you’d rather not post the structure.
Dear Dr. Loriab,
I am very much thankful for your previous responses. As per your suggestion, I have sent you the structure of the said molecule through an email communication several days ago. I did not hear from you about anything on this.
I had a few communications with Loriab, as you can see above. He advised me to send him the input file if I cannot paste it here due to some reasons. I could, however, send him the input file of the said system through email as an attachment. It is now over 10 days, I have not heard anything from him.
In any case, I have had no error message for my input. The running job just terminates at a given position without any error. I have already copied the final output to this blog in my first post.
I used 250GB RAM for the system with 76 atoms. The error we encountered is as follows:
/bin/rm: No match.
Traceback (most recent call last):
File “”, line 109, in
File “/usr/local/psi4/4.0b5_intel/share/psi/python/driver.py”, line 549, in energy
File “/usr/local/psi4/4.0b5_intel/share/psi/python/proc.py”, line 1782, in run_sapt
e_sapt = psi4.sapt()
RuntimeError: Not enough memory