Bug 1613089 - Possible bug in GA/NWChem when running a RT-TDDFT
Summary: Possible bug in GA/NWChem when running a RT-TDDFT
Keywords:
Status: CLOSED ERRATA
Alias: None
Product: Fedora
Classification: Fedora
Component: ga
Version: 28
Hardware: x86_64
OS: Linux
unspecified
high
Target Milestone: ---
Assignee: marcindulak
QA Contact: Fedora Extras Quality Assurance
URL:
Whiteboard:
Depends On:
Blocks:
TreeView+ depends on / blocked
 
Reported: 2018-08-07 00:31 UTC by Henrique C. S. Junior
Modified: 2018-08-30 04:55 UTC (History)
3 users (show)

Fixed In Version: ga-5.6.5-3.fc28
Clone Of:
Environment:
Last Closed: 2018-08-30 04:55:26 UTC
Type: Bug
Embargoed:


Attachments (Terms of Use)

Description Henrique C. S. Junior 2018-08-07 00:31:00 UTC
Description of problem:
RT-TDDFT fails under Fedora 28 with NWChem throwing an error message that suggests that it is GA's fault.


Version-Release number of selected component (if applicable):
ga-openmpi-5.6.5-1.fc28.x86_64
ga-mpich-5.6.5-1.fc28.x86_64
ga-common-5.6.5-1.fc28.noarch
On
(nwchem-6.8.1-4.fc28.x86_64
nwchem-openmpi-6.8.1-4.fc28.x86_64
nwchem-mpich-6.8.1-4.fc28.x86_64
nwchem-common-6.8.1-4.fc28.noarch)


How reproducible:
Every time it fails

Steps to Reproduce:
1. Try to run this input:
title "Water TD-PBE0 absorption spectrum"
echo
#scratch_dir ./scratch
#permanent_dir ./perm

start water

##                                                                                                                                                                           
## aug-cc-pvtz / pbe0 optimized                                                                                                                                              
##                                                                                                                                                                           
## Note: you are required to explicitly name the geometry                                                                                                                    
##                                                                                                                                                                           
geometry "system" units angstroms nocenter noautoz noautosym
  O     0.00000000    -0.00001441    -0.34824012
  H    -0.00000000     0.76001092    -0.93285191
  H     0.00000000    -0.75999650    -0.93290797
end

## Note: We need to explicitly set the "active" geometry even though there is only one geom.                                                                                 
set geometry "system"

## All DFT and basis parameters are inherited by the RT-TDDFT code                                                                                                           
basis
 * library 6-31G
end

dft
  xc pbe0
end

## Compute ground state of the system                                                                                                                                        
task dft energy

##                                                                                                                                                                           
## Now, we compute an x, y, and z kick simulation, which we give separate "tags" for post-processing.                                                                  
##                                                                                                                                                                           

unset rt_tddft:*
rt_tddft
  tmax 200.0
  dt 0.2
 
  tag "kick_x"
  
  field "kick"
    type delta
    polarization x
    max 0.0001
  end

  excite "system" with "kick"
 end
task dft rt_tddft

unset rt_tddft:*
rt_tddft
  tmax 200.0
  dt 0.2
 
  tag "kick_y"
 
  field "kick"
    type delta
    polarization y
    max 0.0001
  end
 
  excite "system" with "kick"
 end
task dft rt_tddft

unset rt_tddft:*
rt_tddft
  tmax 200.0
  dt 0.2
 
  tag "kick_z"
 
  field "kick"
    type delta
    polarization z
    max 0.0001
  end
 
  excite "system" with "kick"
 end
task dft rt_tddft

2. nwchem_openmpi example.nw

Actual results:
 *************************
 * Closed-shell RT-TDDFT *
 *************************
  
 
****************************** WARNING ****************************** 
  Schwartz screening tolerance is similar to the Magnus interpolation  
  tolerance--this may cause problems with convergence.  If  
  so, try loosening tol_interpol. 
********************************************************************* 
 
  
  
 Geometry               Atoms      Basis func.   Nuc. charge          Nuc. dip. mom.
 -----------------------------------------------------------------------------------------
 *system               3 (100% )    13 (100% )     10.00        0.00     -0.00     -8.79
0:0:ga_diag_std_seq: dsyev failed:: 0
(rank:0 hostname:localhost.localdomain pid:7252):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0



Expected results:
On Ubuntu (but with NWCHem 6.6 instead of 6.8) the calculation finishes and it also used to finish on Fedora 27/26


Additional info:

Comment 1 marcindulak 2018-08-07 10:07:02 UTC
Edoardo may be able to help in debugging this.

Comment 2 Edoardo Apra 2018-08-07 16:28:30 UTC
Sure
I will have a look
Edo

Comment 3 Edoardo Apra 2018-08-07 19:04:58 UTC
Marcin
Please propagate the following commits from my github repository to fix this (known) bug in ga_diag_std_seq
https://github.com/edoapra/fedpkg/commit/b5e0c50258cd448b85b146a3752e616ef433946a
https://github.com/edoapra/fedpkg/commit/88cd7a58f29555e2c1f04307b8a7112b7f6681be

We might have to get rid of the patch once I will push the same fix to the GlobalArrays repository

Comment 4 Fedora Update System 2018-08-25 20:46:08 UTC
ga-5.6.5-3.fc28 has been submitted as an update to Fedora 28. https://bodhi.fedoraproject.org/updates/FEDORA-2018-d0f6b9b482

Comment 5 Fedora Update System 2018-08-27 00:26:10 UTC
ga-5.6.5-3.fc28 has been pushed to the Fedora 28 testing repository. If problems still persist, please make note of it in this bug report.
See https://fedoraproject.org/wiki/QA:Updates_Testing for
instructions on how to install test updates.
You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2018-d0f6b9b482

Comment 6 Fedora Update System 2018-08-30 04:55:26 UTC
ga-5.6.5-3.fc28 has been pushed to the Fedora 28 stable repository. If problems still persist, please make note of it in this bug report.


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