Need help for MP2 calculation

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Posts 6
I could not successfully run the MP2 calculation. I would appreciate your comments and suggestion. The calculation finished within 5 hours. The given time was 8 hours, so time is not an issue. I used 1000 processors.

echo
title "MP2ligninP1"
memory stack 600 mb heap 100 mb global 1200 mb
start MP2ligninP1
charge 0
Geometry
C 0.595608 0.551852 0.185048
C 1.962209 0.384229 0.017159
C 2.511484 -0.907303 -0.098943
C 1.673441 -2.008801 -0.034702
C 0.299789 -1.837966 0.141854
C -0.253072 -0.564717 0.245794
H 0.173045 1.545352 0.272417
H -0.346080 -2.705109 0.205747
C -2.325203 0.830588 -0.208500
H -1.894412 1.145423 -1.156247
C -3.729461 1.228961 0.117616
H -3.959600 2.225945 -0.270012
O 3.848603 -1.066565 -0.271348
H 4.238914 -0.182595 -0.285347
H -3.871673 1.254650 1.210743
O -4.674286 0.338901 -0.490260
H -4.373224 -0.550346 -0.257793
O 2.892078 1.387252 -0.058296
C 2.446818 2.725454 0.059506
H 3.335893 3.352922 -0.018864
H 1.746816 2.986194 -0.744085
H 1.962120 2.901252 1.027901
O -2.502600 -1.552762 0.080446
H -2.311902 -1.704864 -0.854565
H 2.109792 -2.997490 -0.121182
C -1.743530 -0.371921 0.468525
H -1.948549 -0.308198 1.546807
END

basis
H S
 0.3386500000D+02  0.2549380000D-01
0.5094790000D+01 0.1903730000D+00
0.1158790000D+01 0.8521610000D+00
H S
 0.3258400000D+00  0.1000000000D+01
H S
 0.1027410000D+00  0.1000000000D+01
H S
 0.3600000000D-01  0.1000000000D+01
H P
 0.1500000000D+01  0.1000000000D+01
H P
 0.3750000000D+00  0.1000000000D+01
C S
 0.4563240000D+04  0.1966650000D-02
0.6820240000D+03 0.1523060000D-01
0.1549730000D+03 0.7612690000D-01
0.4445530000D+02 0.2608010000D+00
0.1302900000D+02 0.6164620000D+00
0.1827730000D+01 0.2210060000D+00
C SP
 0.2096420000D+02  0.1146600000D+00  0.4024870000D-01
0.4803310000D+01 0.9199990000D+00 0.2375940000D+00
0.1459330000D+01 -0.3030680000D-02 0.8158540000D+00
C SP
 0.4834560000D+00  0.1000000000D+01  0.1000000000D+01
C SP
 0.1455850000D+00  0.1000000000D+01  0.1000000000D+01
C SP
 0.4380000000D-01  0.1000000000D+01  0.1000000000D+01
C D
 2.504 1.0
C D
 0.626 1.0
C D
0.1565 1.0
C F
 0.8000000000D+00  0.1000000000D+01
C P
 0.16000000000000D+02  0.1000000000D+01
C D
 0.15000000000000D+02  0.1000000000D+01
O S
 0.8588500000D+04  0.1895150000D-02
0.1297230000D+04 0.1438590000D-01
0.2992960000D+03 0.7073200000D-01
0.8737710000D+02 0.2400010000D+00
0.2567890000D+02 0.5947970000D+00
0.3740040000D+01 0.2808020000D+00
O SP
 0.4211750000D+02  0.1138890000D+00  0.3651140000D-01
0.9628370000D+01 0.9208110000D+00 0.2371530000D+00
0.2853320000D+01 -0.3274470000D-02 0.8197020000D+00
O SP
 0.9056610000D+00  0.1000000000D+01  0.1000000000D+01
O SP
 0.2556110000D+00  0.1000000000D+01  0.1000000000D+01
O SP
 0.8450000000D-01  0.1000000000D+01  0.1000000000D+01
O D
 5.168 1.0
O D
 1.292 1.0
O d
0.323 1.0
O F
 0.1400000000D+01  0.1000000000D+01
O P
 0.27000000000000D+02  0.1000000000D+01
O D
 0.16000000000000D+02  0.1000000000D+01
END

SCF
Doublet
maxiter 200
UHF
end

MP2
end

Task mp2 energy



Output
Basis functions = 886
 Molecular orbitals    =    870
Frozen core = 0
Frozen virtuals = 0
Active alpha occupied = 53
Active beta occupied = 52
Active alpha virtual = 817
Active beta virtual = 818
Use MO symmetry = F
Use skeleton AO sym = F

 AO/Fock/Back tols     =   1.0D-09  1.0D-09  1.0D-09

GA uses MA = F    GA memory limited = T

Available:
local mem= 4.01D+07
global mem= 1.57D+08
local disk= 3.83D+07
1 passes of 53: 10066523 4334065 14952348.

Semi-direct pass number   1 of   1  for UHF alpha       at      249.7s
Application 9731890 exit codes: 134
Application 9731890 exit signals: Killed
Application 9731890 resources: utime ~2234s, stime ~1131s, Rss ~294388, inblocks ~69115893, outblocks ~217051551

Gets Around
Threads 3
Posts 73
Is this your entire error or was there a separate file for stderr? Ask ORNL for details as to why this crash occurred.

8000 is way too much for <1000 orbitals with MP2. I think you can run this on a single node workstation if you are patient.

I don't know why it fails, but you could try building NWChem with ARMCI-MPI instead. It is much more stable than Comex in my experience. See https://wiki.mpich.org/armci-mpi/index.php/Main_Page.

The other option, which is probably similar than ARMCI-MPI, is to use ARMCI_NETWORK=MPI-PR. This is what NWChem uses at NERSC and it crashes far less often than the Comex build.

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Threads 3
Posts 6
Thank you for the detail guidelines. I run it in the single not workstation and I got results.

Clicked A Few Times
Threads 3
Posts 6
ROHF MP2 calculation
I want to perform ROHF MP2 calculation since I have high spin contamination in the UHF calculation. It seems that NWChem TCE module can only perform the ROHF.

I am having hard time to estimate the memory and the number of processors. Highlighted is the error I found while running the job. The job was run with 8000 processors in the supercomputers for 30 minutes.

Input:
echo
title "MP2"
memory stack 1000 mb heap 50 mb global 950 mb
start MP2
charge 0
Geometry

SCF
Doublet
ROHF
maxiter 500
end

tce
MP2
2eorb
tilesize 16
freeze atomic
end

Task tce energy

Output:

Parallel file system coherency ......... OK

Fock matrix recomputed
1-e file size = 4210802
1-e file name = ./MP2.f1
Cpu & wall time / sec 11.3 11.4
4-electron integrals stored in orbital form

v2    file size   =     566341224366
4-index algorithm nr. 1 is used
imaxsize = 30
imaxsize ichop = 0
available GA memory 429755096 bytes
------------------------------------------------------------------------
createfile: failed ga_create size=*********
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation

I will appreciate any suggestions or help in this regard.

Thank you.

Sujala
Edited On 10:16:04 AM PDT - Mon, Jul 11th 2016 by Sujala


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