Need help for MP2 calculation

Clicked A Few Times

12:20:40 AM PST - Tue, Jan 12th 2016

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

6:37:23 AM PST - Tue, Jan 12th 2016
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.

Clicked A Few Times

12:51:37 PM PST - Fri, Mar 4th 2016
Thank you for the detail guidelines. I run it in the single not workstation and I got results.

Clicked A Few Times

10:14:24 AM PDT - Mon, Jul 11th 2016
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://nwchemgit.github.io/index.php/NWChem_Documentation I will appreciate any suggestions or help in this regard. Thank you. Sujala

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