Hi Edo.
I named my installation script as "install" and it was located in my $home/bin so, when I was trying to compile the program, the make process was not calling the system install located in /usr/bin but the one located in my $home/bin/. I corrected that and the NWChem installation was completely fine, but, when I execute the program it runs OK on a single core but the parallel does not, this is the tail of the .out file.
The calculation does not go any further of the last line " Singularity in Pulay matrix. Error and Fock matrices removed"
(Hope I made myself clear)
Thank you so much.
Grid_pts file = ./scan.tmp.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 4 Max. recs in file = 231234
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 65.49 65486212
Stack Space remaining (MW): 65.54 65535716
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -14.9106132446 -1.56D+01 9.98D-03 5.97D-03 0.2
Singularity in Pulay matrix. Error and Fock matrices removed.
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