Quote:
How many cores/cpus are you using. Does the error persist when you use 1 core?
In the examples above I launched 8 threads (1 per core).
Running with only one core (either using 'mpirun -n 1', or just 'nwchem') does not improve the situation:
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Fri Nov 15 14:06:21 2013 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 0.6214713371E+02 0.85265E-13 0.11592E-29
*** energy going up. iteration not terminated
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Nov 15 14:08:07 2013 <<<
[..]
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Fri Nov 15 14:08:11 2013 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 0.5859128771E+02 -0.81712E-13 0.15368E-29
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Nov 15 14:09:49 2013 <<<
[..]
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Fri Nov 15 14:09:54 2013 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 0.5117372343E+02 0.00000E+00 0.49253E-30
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Nov 15 14:12:04 2013 <<<
etc.
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