0:0:movecs write: ma failed

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Just Got Here
Threads 1
Posts 2
Hello everybody!

I guess, my problem is a well known one. However, I cannot find any solution in the forum until now. I am trying to benchmark various basis sets and when I use larger ones like aug-cc-pvtz I get the following error message:

0:0:movecs_write: ma failed:: 6450
(rank:0 hostname:i15r07a08 pid:21353):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0

So, instead of writing the movecs file, the calculation stops. I have the doubt that the file would be too large and therefore it is not printed since my structure is quite large (c60 with another molecule on top of it).

Thank you for you help!

Ciao

Janna

Forum Vet
Threads 10
Posts 1631
Could you post the input file and the complete error and output files (or upload them to a website)?

Just Got Here
Threads 1
Posts 2
Input file
Thanks a lot for trying to help me!
This is the input file:




echo
start testdft

geometry
C -1.415400 3.015000 -1.167900
C 2.583600 2.292000 -0.721100
C 0.721100 -2.583700 2.292000
C 3.015000 -1.167900 1.415400
C -3.015000 -1.167900 1.415400
C -0.721100 -2.583600 2.292000
C -2.583600 2.292000 -0.721100
C -3.461300 -0.000000 0.694300
C 1.415400 3.015000 -1.167900
C 3.461300 -0.000000 0.694300
C -1.415400 -3.015000 -1.167900
C -2.292000 -0.721100 -2.583600
C 0.000000 0.694300 -3.461300
C 2.292000 -0.721100 -2.583700
C 1.415400 -3.015000 -1.167900
C -2.292000 0.721100 -2.583600
C 1.167900 1.415400 -3.015000
C 3.015000 -1.167900 -1.415400
C 0.694300 -3.461300 0.000000
C -2.583700 -2.292000 -0.721100
C 0.721100 2.583600 2.292000
C 1.167900 1.415400 3.015000
C 0.000000 0.694300 3.461300
C -1.167900 1.415400 3.015000
C -0.721100 2.583600 2.292000
C -0.694300 3.461300 0.000000
C 2.583700 2.292000 0.721100
C 2.292000 -0.721100 2.583600
C -1.167900 -1.415400 3.015000
C -3.015000 1.167900 1.415400
C 1.167900 -1.415400 3.015000
C -2.292000 -0.721100 2.583700
C -2.583600 2.292000 0.721100
C 0.694300 3.461300 0.000000
C 3.015000 1.167900 1.415400
C -0.694300 -3.461300 0.000000
C -3.015000 -1.167900 -1.415400
C -1.167900 1.415400 -3.015000
C 2.292000 0.721100 -2.583700
C 2.583600 -2.292000 -0.721100
C 1.167900 -1.415400 -3.015000
C 0.721100 -2.583600 -2.292000
C -0.721100 -2.583600 -2.292000
C -1.167900 -1.415400 -3.015000
C 0.000000 -0.694300 -3.461300
C 0.721100 2.583600 -2.292000
C 3.461300 -0.000000 -0.694300
C 1.415400 -3.015000 1.167900
C -2.583600 -2.292000 0.721100
C -3.015000 1.167900 -1.415400
C -2.292000 0.721100 2.583700
C -1.415400 3.015000 1.167900
C 1.415400 3.015000 1.167900
C 2.292000 0.721100 2.583600
C 0.000000 -0.694300 3.461300
C -1.415400 -3.015000 1.167900
C -3.461300 -0.000000 -0.694300
C -0.721100 2.583700 -2.292000
C 3.015000 1.167900 -1.415400
C 2.583600 -2.292000 0.721100
C 0.698110 -2.444049 7.152649
C -0.698110 -2.444049 6.767351
C -1.317862 -3.709847 6.486866
C -0.663632 -4.886321 6.702117
C 0.663632 -4.886321 7.217883
C 1.317862 -3.709847 7.433134
C 0.727562 -0.000000 6.960000
C -0.727562 -0.000000 6.960000
C -1.406045 -1.233179 6.711863
C 1.406045 -1.233179 7.208136
C 0.698110 2.444049 6.767351
C -0.698110 2.444049 7.152649
C -1.406045 1.233179 7.208137
C 1.406045 1.233179 6.711864
C 0.663632 4.886321 6.702117
C -0.663632 4.886321 7.217883
C -1.317862 3.709847 7.433134
C 1.317862 3.709847 6.486866
C 5.412989 -1.441857 8.768361
C 4.377278 -0.900537 9.526101
C 3.094401 -0.810388 8.992243
C 2.821836 -1.262415 7.694613
C 3.869531 -1.813113 6.947432
C 5.154360 -1.895814 7.476315
C 5.412989 1.441857 5.151639
C 5.154360 1.895814 6.443685
C 3.869531 1.813114 6.972568
C 2.821836 1.262415 6.225387
C 3.094402 0.810388 4.927757
C 4.377278 0.900537 4.393899
C -5.412989 -1.441857 5.151639
C -5.154360 -1.895813 6.443685
C -3.869532 -1.813113 6.972568
C -2.821836 -1.262415 6.225387
C -3.094401 -0.810388 4.927757
C -4.377278 -0.900537 4.393898
C -5.412989 1.441857 8.768361
C -4.377278 0.900537 9.526101
C -3.094401 0.810388 8.992243
C -2.821836 1.262415 7.694613
C -3.869531 1.813113 6.947432
C -5.154360 1.895814 7.476315
H -2.331757 -3.720414 6.112684
H -1.158464 -5.828013 6.492082
H 1.158464 -5.828013 7.427918
H 2.331757 -3.720414 7.807316
H 1.158464 5.828013 6.492082
H -1.158464 5.828013 7.427918
H -2.331757 3.720414 7.807316
H 6.413355 -1.511096 9.180864
H 4.565769 -0.551197 10.535445
H 2.288552 -0.394984 9.587036
H 3.675982 -2.166220 5.941541
H 5.955130 -2.315090 6.877302
H 6.413355 1.511096 4.739136
H 5.955130 2.315091 7.042698
H 3.675982 2.166220 7.978459
H 2.288552 0.394984 4.332964
H 4.565769 0.551197 3.384556
H -6.413355 -1.511096 4.739136
H -5.955130 -2.315090 7.042698
H -3.675982 -2.166220 7.978458
H -2.288552 -0.394984 4.332964
H -4.565769 -0.551198 3.384555
H -6.413355 1.511096 9.180864
H -4.565769 0.551197 10.535445
H -2.288552 0.394984 9.587036
H -3.675982 2.166220 5.941542
H -5.955130 2.315090 6.877302
H 2.331757 3.720414 6.112684
end

basis spherical
C* library aug-cc-pvtz
H* library aug-cc-pvtz
end

dft
xc b3lyp
convergence nolevelshifting
convergence diis 9
disp vdw 2
LB94
end

tddft
nroots 2
singlet
end

task tddft energy


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Edited On 12:51:15 AM PDT - Fri, Apr 24th 2015 by TUD NWCHEM


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