Problem in import calc from NWChem/ECCE output file

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Hi, Gary,

I have just installed ECCE in a workstation here. However, my NWChem/Ecce output failed to get past the submitted and running state. I saw the answer from ECCE FAQ. It may arise from network failures or system problems. I am wondering how to solve this problem in details and if I have to compile ECCE to install it in a Kubuntu OS.

Thanks
Shuqiang

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Posts 115
Shuqiang,
ECCE and nwchem are two separate programs that do very different things, so you will need to provide some more detail as to what is going wrong.

If I understand you correctly you can submit jobs in ECCE. The jobs first go into the 'submitted' state, then enter into the 'Running' state. However, even though the nwchem job completes on the computational node and stops, ECCE still lists the job as running. Is this correct?

What happens if you go to Run Mgmt/Reconnect Job Monitoring?

What is your set-up like? Are you using a queue manager? Are you running the jobs on the same computer as ECCE or on a networked node? If so, what's your setup? Try setting
ECCE_RCOM_LOGMODE true

in your /apps/siteconfig/RemoteServer/site_runtime file

If ECCE starts without problems it is unlikely that you should need to compile your own version of it.

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Hi, Ohlincha,

I may not state clearly what I did. i) I generated an ECCE output file from a NWChem calculation; 2) in ECCE organizer, I tried to import the output file into ECCE so I could display structural and orbital information. In the second step, when I started "importan Calculation from Output File.." and choose an ECCE output file, the "Run State" showed the state is a "submitted" state and the calculation stopped there. I didn't get ant error message. The content of the gereated file is as following:

<!DOCTYPE HTML PUBLIC "-//IETF//DTD HTML 2.0//EN">
<html><head>
<title>301 Moved Permanently</title>
</head><body>

Moved Permanently


The document has moved http://de26.lobos.nih.gov:8096/Ecce/users/niu/Fe-S/fe-s-sme3-0-wlcpbe75h-svp/">here.
</body></html>
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
<html>
<head>
<title>Index of /Ecce/users/niu/Fe-S/fe-s-sme3-0-wlcpbe75h-svp</title>
</head>
<body>

Index of /Ecce/users/niu/Fe-S/fe-s-sme3-0-wlcpbe75h-svp



</body></html>

Thanks
Shuqiang



Quote:Ohlincha Aug 12th 8:54 pm
Shuqiang,
ECCE and nwchem are two separate programs that do very different things, so you will need to provide some more detail as to what is going wrong.

If I understand you correctly you can submit jobs in ECCE. The jobs first go into the 'submitted' state, then enter into the 'Running' state. However, even though the nwchem job completes on the computational node and stops, ECCE still lists the job as running. Is this correct?

What happens if you go to Run Mgmt/Reconnect Job Monitoring?

What is your set-up like? Are you using a queue manager? Are you running the jobs on the same computer as ECCE or on a networked node? If so, what's your setup? Try setting
ECCE_RCOM_LOGMODE true

in your /apps/siteconfig/RemoteServer/site_runtime file

If ECCE starts without problems it is unlikely that you should need to compile your own version of it.

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Posts 115
I can't access the files via the links above. Could you put the ecce-formatted nwchem output file on pastebin together with the nwchem input file?

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I would like to send you an output file generated by NWChem for ECCE. I am wondering how I could send it to you.

Shuqiang

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Posts 1
Hi,
I am new to NWchem, I have a system of 28 atoms and I am getting "Grid integrated density: ********************" error , please check the attached input file and the log file. I will appreciate if someone could help me to solve this problem. Thank you

INPUT FILE:

Title "Properties: val1 Method: PBE0 "
Memory 2048 mb
Start val1_A

Charge 0
Geometry Units Bohr nocenter noautoz noautosym
  C1           -0.01819428      -1.33551660       0.55703831
C2 -0.46992383 -1.34869933 3.38873034
O1 0.64620692 -2.86188041 4.75477169
H1 2.01541544 -0.96987352 0.17368661
H2 -1.14716572 0.10845893 -0.46974053
H3 -0.49538789 -3.22217934 -0.23574332
N1 -3.58683410 -3.65179721 8.36336976
C3 -5.00761513 -5.86119680 9.09198385
H4 -1.66516985 -3.92918631 8.22375113
H5 -4.54814905 -7.49447942 7.85212896
H6 -7.07896647 -5.52989949 8.96059876
H7 -4.57805774 -6.41708427 11.07215401
N2 -2.08185632 0.41427140 4.31474332
C4 -2.72555368 0.67887083 6.97642048
C5 -4.60982403 -1.42044277 7.64109381
O2 -6.89901164 -1.05879835 7.48872520
H8 -3.11104078 1.53953142 3.11056079
H9 -0.98846842 0.40655943 8.14971167
C6 -3.82956940 3.36944569 7.58866903
C7 -4.46733302 3.63555879 10.44046586
C8 -1.90714359 5.46306177 6.87216052
H10 -5.59116630 3.65053865 6.45362212
H11 -5.21381069 5.54755520 10.89966360
H12 -2.79934559 3.28724072 11.67346671
H13 -5.96231226 2.26740285 11.00407285
H14 -2.66180567 7.38089177 7.29560654
H15 -1.44411726 5.44475033 4.82209317
H16 -0.09369639 5.25668858 7.91888353
End
Basis "ao basis" Spherical
     C1         library   aug-cc-pVTZ
C2 library aug-cc-pVTZ
O1 library aug-cc-pVTZ
H1 library aug-cc-pVTZ
N1 library aug-cc-pVTZ
C3 library aug-cc-pVTZ
H2 library aug-cc-pVTZ
H3 library aug-cc-pVTZ
N2 library aug-cc-pVTZ
C4 library aug-cc-pVTZ
C5 library aug-cc-pVTZ
O2 library aug-cc-pVTZ
H4 library aug-cc-pVTZ
H5 library aug-cc-pVTZ
C6 library aug-cc-pVTZ
C7 library aug-cc-pVTZ
H6 library aug-cc-pVTZ
H7 library aug-cc-pVTZ
End
set lindep:tol 1e-5
dft
  direct
grid fine
iterations 60
convergence energy 1e-6
xc PBE0
Mult 1
CS00
end
task dft energy



OUTPUT ERROR:

     Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies:        -567.54530139

     Non-variational initial energy
------------------------------

Total energy =    -575.124897
1-e energy = -2278.536402
2-e energy = 942.933390
HOMO = -0.300906
LUMO = 0.011433

  Time after variat. SCF:    174.5
Time prior to 1st pass: 174.5

Grid_pts file          = /global/cscratch1/sd/akdas/val1_02-39-49/val1_A.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 18 Max. recs in file = 44054384

Grid integrated density: ********************
Requested integration accuracy: 0.10E-06

          Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 40.15 40153332
Stack Space remaining (MW): 67.10 67103284

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 NaN NaN 1.24D+02 6.99D+01 388.7
Grid integrated density: ********************
Requested integration accuracy: 0.10E-06
d= 0,ls=0.5,diis 2 NaN NaN 3.05D+00 1.08D+02 622.0
Grid integrated density: ********************
Requested integration accuracy: 0.10E-06
d= 0,ls=0.5,diis 3 NaN NaN 2.28D+00 6.92D+01 855.9

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What NWChem version have you been using? How was installed ?


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