memory problem for running CCSD(T) jobs


Clicked A Few Times
I am running a CCSD(T) with aug-cc-pVTZ-PP basis set single point job with nwchem. The total basis function is 954.
There is no problem before it did triple.
However, the triples calculation couldn't proceed,
the error message is "ga_create g_objv failed 0".

I used 255 nodes with 4 cores per node at EMSL.

The input file is attached below.

Hope some one can give me suggestions to figure out the problem and fix that. Thanks a lot.


echo
start mo3o9.ethanol.complex.ccsdt.at
memory stack 1500 mb heap 100 mb global 2000 mb noverify
title "mo3o9.ethanol.complex CCSD(T)/aug-cc-pVTZ(-PP)//B3LYP/cc-pVDZ(-PP)"
charge 0

geometry
 MO     0.714207    2.031548   -0.007232
MO 2.307475 -1.049091 0.030346
MO -1.321761 -1.003274 -0.065257
O 0.717072 2.965045 -1.422640
O 0.700697 3.087421 1.319778
O 2.205515 0.849172 0.044627
O -0.775577 0.899103 0.042082
O 2.986805 -1.635643 1.466597
O 3.242802 -1.616334 -1.262012
O -2.010045 -1.740565 -1.426571
O 0.507937 -1.570080 -0.143301
O -1.921222 -1.765465 1.325778
O -3.219413 0.220409 -0.065770
H -3.096979 1.046882 0.423276
C -4.522423 -0.375798 0.225670
H -4.600897 -1.206058 -0.483010
H -4.494516 -0.781630 1.245441
C -5.630007 0.641713 0.036365
H -6.597368 0.161151 0.236592
H -5.527963 1.483792 0.736819
H -5.640933 1.030164 -0.989866
end

basis spherical
H library aug-cc-pVTZ

C library aug-cc-pVTZ

O library aug-cc-pVTZ

  1. cc-pVTZ-PP
Mo S
   170.0690000              0.0004530             -0.0001560             -0.0000750             -0.0002980              0.0000000        
16.7338000 -0.0413800 0.0139920 0.0015070 0.0209690 0.0000000
10.4587000 0.2326990 -0.0809630 -0.0536740 -0.1814220 0.0000000
6.5343400 -0.1825190 0.0744540 -0.0331090 0.1285330 0.0000000
3.6793500 -0.4983180 0.1588830 0.5047010 0.7288700 0.0000000
1.0019200 0.7853790 -0.3414150 -1.3515930 -3.4647110 0.0000000
0.4631400 0.5013700 -0.3366740 0.3070100 3.8855920 0.0000000
0.1187270 0.0358290 0.3095560 2.3973260 -1.5475660 0.0000000
0.0595140 -0.0140370 0.6149970 -1.6896850 -0.7618020 0.0000000
0.0270390 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
Mo P
    20.3080000             -0.0015140             -0.0000830             -0.0000340              0.0001020              0.0000000        
12.6907000 0.0221680 -0.0054470 -0.0086930 -0.0158590 0.0000000
5.1195000 -0.1743690 0.0532030 0.0831140 0.1536300 0.0000000
1.3778300 0.4279430 -0.1581500 -0.2494680 -0.5873860 0.0000000
0.6968240 0.4753060 -0.1918290 -0.3235300 -0.6442110 0.0000000
0.3473670 0.2174030 -0.0524490 0.0156020 1.3803170 0.0000000
0.1528190 0.0285240 0.3447620 0.6864390 0.3384870 0.0000000
0.0650490 0.0004610 0.5699340 0.4139530 -0.9969510 0.0000000
0.0273390 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
Mo D
    22.6032000              0.0013060             -0.0013410              0.0020230              0.0000000        
6.3391400 -0.0124380 0.0130470 -0.0206910 0.0000000
2.1776300 0.1035120 -0.1256280 0.2714220 0.0000000
1.1070000 0.2776610 -0.3434410 0.5579390 0.0000000
0.5353720 0.3588570 -0.2978970 -0.2102870 0.0000000
0.2489800 0.3092260 0.2001940 -0.8724070 0.0000000
0.1104090 0.1740360 0.5671490 0.2634070 0.0000000
0.0453770 0.0000000 0.0000000 0.0000000 1.0000000
Mo F
     1.2203000              1.0000000              0.0000000        
0.3332000 0.0000000 1.0000000
Mo G
     0.7324000              1.0000000        
  1. aug-cc-pVTZ-PP
Mo s
     0.0123   1.0
Mo p
     0.0115   1.0
Mo d
     0.0186   1.0
Mo f
     0.1186   1.0
Mo g
     0.2751   1.0
end

ecp
  1. ECP28MDF
Mo nelec 28
Mo S
2 10.097000 180.076853
2 4.375670 24.715920
Mo P
2 9.126564 41.227678
2 8.863223 82.452670
2 4.044948 6.345092
2 3.866657 12.458423
Mo D
2 7.535754 19.308744
2 7.278976 28.977674
2 2.763205 3.189516
2 2.772085 4.700169
Mo F
2 6.306633 -7.178888
2 6.356448 -9.745978
end


scf
  vectors output mo3o9.ethanol.complex.ccsdt.at.movecs
rhf
singlet
maxiter 100
  1. thresh 1.0e-10
  2. tol2e 1.0e-10
end

task scf

ccsd
  maxiter 60
thresh 1e-6
freeze 24
end
task ccsd(t)

Forum Vet
It looks like we're somehow underestimating the amount of global memory needed for the triples part of the calculation. I would recommend you increase the global memory block.

Thanks,

Bert


Quote:Zfang Aug 7th 7:39 pm
I am running a CCSD(T) with aug-cc-pVTZ-PP basis set single point job with nwchem. The total basis function is 954.
There is no problem before it did triple.
However, the triples calculation couldn't proceed,
the error message is "ga_create g_objv failed 0".

I used 255 nodes with 4 cores per node at EMSL.

The input file is attached below.

Hope some one can give me suggestions to figure out the problem and fix that. Thanks a lot.


echo
start mo3o9.ethanol.complex.ccsdt.at
memory stack 1500 mb heap 100 mb global 2000 mb noverify
title "mo3o9.ethanol.complex CCSD(T)/aug-cc-pVTZ(-PP)//B3LYP/cc-pVDZ(-PP)"
charge 0

geometry
 MO     0.714207    2.031548   -0.007232
MO 2.307475 -1.049091 0.030346
MO -1.321761 -1.003274 -0.065257
O 0.717072 2.965045 -1.422640
O 0.700697 3.087421 1.319778
O 2.205515 0.849172 0.044627
O -0.775577 0.899103 0.042082
O 2.986805 -1.635643 1.466597
O 3.242802 -1.616334 -1.262012
O -2.010045 -1.740565 -1.426571
O 0.507937 -1.570080 -0.143301
O -1.921222 -1.765465 1.325778
O -3.219413 0.220409 -0.065770
H -3.096979 1.046882 0.423276
C -4.522423 -0.375798 0.225670
H -4.600897 -1.206058 -0.483010
H -4.494516 -0.781630 1.245441
C -5.630007 0.641713 0.036365
H -6.597368 0.161151 0.236592
H -5.527963 1.483792 0.736819
H -5.640933 1.030164 -0.989866
end

basis spherical
H library aug-cc-pVTZ

C library aug-cc-pVTZ

O library aug-cc-pVTZ

  1. cc-pVTZ-PP
Mo S
   170.0690000              0.0004530             -0.0001560             -0.0000750             -0.0002980              0.0000000        
16.7338000 -0.0413800 0.0139920 0.0015070 0.0209690 0.0000000
10.4587000 0.2326990 -0.0809630 -0.0536740 -0.1814220 0.0000000
6.5343400 -0.1825190 0.0744540 -0.0331090 0.1285330 0.0000000
3.6793500 -0.4983180 0.1588830 0.5047010 0.7288700 0.0000000
1.0019200 0.7853790 -0.3414150 -1.3515930 -3.4647110 0.0000000
0.4631400 0.5013700 -0.3366740 0.3070100 3.8855920 0.0000000
0.1187270 0.0358290 0.3095560 2.3973260 -1.5475660 0.0000000
0.0595140 -0.0140370 0.6149970 -1.6896850 -0.7618020 0.0000000
0.0270390 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
Mo P
    20.3080000             -0.0015140             -0.0000830             -0.0000340              0.0001020              0.0000000        
12.6907000 0.0221680 -0.0054470 -0.0086930 -0.0158590 0.0000000
5.1195000 -0.1743690 0.0532030 0.0831140 0.1536300 0.0000000
1.3778300 0.4279430 -0.1581500 -0.2494680 -0.5873860 0.0000000
0.6968240 0.4753060 -0.1918290 -0.3235300 -0.6442110 0.0000000
0.3473670 0.2174030 -0.0524490 0.0156020 1.3803170 0.0000000
0.1528190 0.0285240 0.3447620 0.6864390 0.3384870 0.0000000
0.0650490 0.0004610 0.5699340 0.4139530 -0.9969510 0.0000000
0.0273390 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
Mo D
    22.6032000              0.0013060             -0.0013410              0.0020230              0.0000000        
6.3391400 -0.0124380 0.0130470 -0.0206910 0.0000000
2.1776300 0.1035120 -0.1256280 0.2714220 0.0000000
1.1070000 0.2776610 -0.3434410 0.5579390 0.0000000
0.5353720 0.3588570 -0.2978970 -0.2102870 0.0000000
0.2489800 0.3092260 0.2001940 -0.8724070 0.0000000
0.1104090 0.1740360 0.5671490 0.2634070 0.0000000
0.0453770 0.0000000 0.0000000 0.0000000 1.0000000
Mo F
     1.2203000              1.0000000              0.0000000        
0.3332000 0.0000000 1.0000000
Mo G
     0.7324000              1.0000000        
  1. aug-cc-pVTZ-PP
Mo s
     0.0123   1.0
Mo p
     0.0115   1.0
Mo d
     0.0186   1.0
Mo f
     0.1186   1.0
Mo g
     0.2751   1.0
end

ecp
  1. ECP28MDF
Mo nelec 28
Mo S
2 10.097000 180.076853
2 4.375670 24.715920
Mo P
2 9.126564 41.227678
2 8.863223 82.452670
2 4.044948 6.345092
2 3.866657 12.458423
Mo D
2 7.535754 19.308744
2 7.278976 28.977674
2 2.763205 3.189516
2 2.772085 4.700169
Mo F
2 6.306633 -7.178888
2 6.356448 -9.745978
end


scf
  vectors output mo3o9.ethanol.complex.ccsdt.at.movecs
rhf
singlet
maxiter 100
  1. thresh 1.0e-10
  2. tol2e 1.0e-10
end

task scf

ccsd
  maxiter 60
thresh 1e-6
freeze 24
end
task ccsd(t)

Clicked A Few Times
Thanks a lot.

Do you think how much global memory should I increase to ?

By the way, do I need to increase stack memory too?

Zongtang



Quote:Bert Aug 8th 2:20 pm
It looks like we're somehow underestimating the amount of global memory needed for the triples part of the calculation. I would recommend you increase the global memory block.

Thanks,

Bert


Quote:Zfang Aug 7th 7:39 pm
I am running a CCSD(T) with aug-cc-pVTZ-PP basis set single point job with nwchem. The total basis function is 954.
There is no problem before it did triple.
However, the triples calculation couldn't proceed,
the error message is "ga_create g_objv failed 0".

I used 255 nodes with 4 cores per node at EMSL.

The input file is attached below.

Hope some one can give me suggestions to figure out the problem and fix that. Thanks a lot.


echo
start mo3o9.ethanol.complex.ccsdt.at
memory stack 1500 mb heap 100 mb global 2000 mb noverify
title "mo3o9.ethanol.complex CCSD(T)/aug-cc-pVTZ(-PP)//B3LYP/cc-pVDZ(-PP)"
charge 0

geometry
 MO     0.714207    2.031548   -0.007232
MO 2.307475 -1.049091 0.030346
MO -1.321761 -1.003274 -0.065257
O 0.717072 2.965045 -1.422640
O 0.700697 3.087421 1.319778
O 2.205515 0.849172 0.044627
O -0.775577 0.899103 0.042082
O 2.986805 -1.635643 1.466597
O 3.242802 -1.616334 -1.262012
O -2.010045 -1.740565 -1.426571
O 0.507937 -1.570080 -0.143301
O -1.921222 -1.765465 1.325778
O -3.219413 0.220409 -0.065770
H -3.096979 1.046882 0.423276
C -4.522423 -0.375798 0.225670
H -4.600897 -1.206058 -0.483010
H -4.494516 -0.781630 1.245441
C -5.630007 0.641713 0.036365
H -6.597368 0.161151 0.236592
H -5.527963 1.483792 0.736819
H -5.640933 1.030164 -0.989866
end

.......

scf
  vectors output mo3o9.ethanol.complex.ccsdt.at.movecs
rhf
singlet
maxiter 100
  1. thresh 1.0e-10
  2. tol2e 1.0e-10
end

task scf

ccsd
  maxiter 60
thresh 1e-6
freeze 24
end
task ccsd(t)

Forum Vet
Sorry, have no real quick way to estimate. No, the stack can stay the same.

Bert

Quote:Zfang Aug 8th 10:37 pm
Thanks a lot.

Do you think how much global memory should I increase to ?

By the way, do I need to increase stack memory too?

Zongtang



Quote:Bert Aug 8th 2:20 pm
It looks like we're somehow underestimating the amount of global memory needed for the triples part of the calculation. I would recommend you increase the global memory block.

Thanks,

Bert


Quote:Zfang Aug 7th 7:39 pm
I am running a CCSD(T) with aug-cc-pVTZ-PP basis set single point job with nwchem. The total basis function is 954.
There is no problem before it did triple.
However, the triples calculation couldn't proceed,
the error message is "ga_create g_objv failed 0".

I used 255 nodes with 4 cores per node at EMSL.

The input file is attached below.

Hope some one can give me suggestions to figure out the problem and fix that. Thanks a lot.


echo
start mo3o9.ethanol.complex.ccsdt.at
memory stack 1500 mb heap 100 mb global 2000 mb noverify
title "mo3o9.ethanol.complex CCSD(T)/aug-cc-pVTZ(-PP)//B3LYP/cc-pVDZ(-PP)"
charge 0

geometry
 MO     0.714207    2.031548   -0.007232
MO 2.307475 -1.049091 0.030346
MO -1.321761 -1.003274 -0.065257
O 0.717072 2.965045 -1.422640
O 0.700697 3.087421 1.319778
O 2.205515 0.849172 0.044627
O -0.775577 0.899103 0.042082
O 2.986805 -1.635643 1.466597
O 3.242802 -1.616334 -1.262012
O -2.010045 -1.740565 -1.426571
O 0.507937 -1.570080 -0.143301
O -1.921222 -1.765465 1.325778
O -3.219413 0.220409 -0.065770
H -3.096979 1.046882 0.423276
C -4.522423 -0.375798 0.225670
H -4.600897 -1.206058 -0.483010
H -4.494516 -0.781630 1.245441
C -5.630007 0.641713 0.036365
H -6.597368 0.161151 0.236592
H -5.527963 1.483792 0.736819
H -5.640933 1.030164 -0.989866
end

.......

scf
  vectors output mo3o9.ethanol.complex.ccsdt.at.movecs
rhf
singlet
maxiter 100
  1. thresh 1.0e-10
  2. tol2e 1.0e-10
end

task scf

ccsd
  maxiter 60
thresh 1e-6
freeze 24
end
task ccsd(t)

Just Got Here
NwChem CCSD(t) memory
I,ve got the same problem. My data are:
memory total 2880 mb stack 1200 heap 100 global 1580 mb
I am using only 16 nodes, 765 orbitals Can someone give ma a suggestion??? What should I do with my data???
Tspataru

Forum Vet
Quote:Tspataru Jan 12th 12:58 am
I,ve got the same problem. My data are:
memory total 2880 mb stack 1200 heap 100 global 1580 mb
I am using only 16 nodes, 765 orbitals Can someone give ma a suggestion??? What should I do with my data???
Tspataru


Tspataru,
I think that the solution to your problem is to use more nodes so that the aggregate global memory is enough
to satisfy the requirements of the jobs you are trying to run.

Cheers, Edo


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