Compiling issue.


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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.