RT-TDDFT water absorption example does not run
Just Got Here
11:14:35 PM PDT - Thu, Jun 4th 2020
I'm trying to test RT-TDDFT functionality, starting with the example of water absorption at https://github.com/nwchemgit/nwchem/wiki/RT-TDDFT
( https://github.com/nwchemgit/nwchem/wiki/RT_TDDFT_h2o_abs.nw )

The example fails to run on 2 different systems.

On a Cray supercomputer with NWChem 6.8,
the run gets to "Closed-shell RT-TDDFT" and "Dipole and quadrupole matrices", and breaks there,
[13] Received an Error in Communication: (-1) 13:ga_norm_infinity_:nga_access_ptr:locate top failed:

On a Debian installation with NWChem 7.0.0,
it gets to "Closed-shell RT-TDDFT" and fails with
------------------------------------------------------------------------

rt_tddft_init_rtdb: failed to read print_dipcontribs from rtdb                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

   54: task dft rt_tddft

------------------------------------------------------------------------

....

[0] ARMCI Error: 0:rt_tddft_init_rtdb: failed to read print_dipcontribs from rtdb:


What am I (or my system configuration) doing wrong?

Forum Vet
10:38:17 AM PDT - Fri, Jun 5th 2020
One way to fix this is to add the line

print dipole

in the rt_tddft input section

See github issue entry
https://github.com/nwchemgit/nwchem/issues/205

Just Got Here
7:56:48 AM PDT - Sat, Jun 6th 2020
Quote:Edoapra Jun 5th 10:38 am
One way to fix this is to add the line
print dipole

in the rt_tddft input section



Thanks Edoapra, that gets it working on the Debian system with nwchem 7.0.0.

The print problem must have been introduced in nwchem 7, the CRAY supercomputer with nwchem 6.8 doesn't need the extra line. The problem there was just a hardware configuration problem. We're supposed to have 24 processors available on the nodes, but apparently rt_tddft can use only 16 of them. Other nwchem tasks (e.g. task dft optimize) have been working fine with 24. The example script runs fine on the CRAY if I restrict to 16 processes per node.


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