Below is my input file. I am running this on Intel Xeon clusters 4GB RAM, using 6 nodes with 8 processors each. The code ran when I used 30000mb total memory but failed to converge even after 200 iterations. So I increased the maximum number of iterations to 400 or 700. In both the cases the code fails to run and the output shows :
Last System Error Message from Task 1:: Numerical result out of range
Last System Error Message from Task 2:: Numerical result out of range
Last System Error Message from Task 3:: Numerical result out of range
Last System Error Message from Task 4:: No such file or directory
Last System Error Message from Task 7:: No such file or directory
Last System Error Message from Task 5:: No such file or directory
Last System Error Message from Task 6:: No such file or directory
[cli_2]: aborting job:
application called MPI_Abort(comm=0x84000004, 15) - process 2
[cli_3]: aborting job:
application called MPI_Abort(comm=0x84000004, 15) - process 3
[cli_4]: aborting job:
application called MPI_Abort(comm=0x84000004, 15) - process 4
[cli_6]: aborting job:
application called MPI_Abort(comm=0x84000004, 15) - process 6
[cli_7]: aborting job:
application called MPI_Abort(comm=0x84000004, 15) - process 7
[cli_1]: [cli_5]: aborting job:
application called MPI_Abort(comm=0x84000004, 15) - process 5
0:Terminate signal was sent, status=: 15
(rank:0 hostname:compute-0-8.local pid:11336):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/signaltrap.c:SigTermHandler():472 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
aborting job:
application called MPI_Abort(comm=0x84000004, 15) - process 1
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000007, 15) - process 0
This error comes just after 7-10 iterations. What is going wrong here?
My input file is
start nodna
TITLE "tddft test"
memory 30000 mb
GEOMETRY "system" units angstroms nocenter noautoz noautosym
Au 0.000000 0.000000 0.000000
Au 0.000000 0.000000 2.883758
Au 2.497408 0.000000 1.441879
Au 2.497408 0.000000 -1.441879
Au 0.000000 0.000000 -2.883758
Au -2.497408 0.000000 -1.441879
Au -2.497408 0.000000 1.441879
Au 0.832469 2.354579 1.441879
Au 0.832469 2.354579 -1.441879
Au -1.664939 2.354579 0.000000
Au 0.000000 4.709157 0.000000
Au 0.000000 4.709157 2.883758
Au 2.497408 4.709157 1.441879
Au 2.497408 4.709157 -1.441879
Au 0.000000 4.709157 -2.883758
Au -2.497408 4.709157 -1.441879
Au -2.497408 4.709157 1.441879
Au 0.832469 7.063736 1.441879
Au 0.832469 7.063736 -1.441879
Au -1.664939 7.063736 0.000000
Au 0.000000 9.418315 0.000000
Au 0.000000 9.418315 2.883758
Au 2.497408 9.418315 1.441879
Au 2.497408 9.418315 -1.441879
Au 0.000000 9.418315 -2.883758
Au -2.497408 9.418315 -1.441879
Au -2.497408 9.418315 1.441879
Au 0.832469 11.772894 1.441879
Au 0.832469 11.772894 -1.441879
Au -1.664939 11.772894 0.000000
Au 0.000000 14.127473 0.000000
Au 0.000000 14.127473 2.883758
Au 2.497408 14.127473 1.441879
Au 2.497408 14.127473 -1.441879
Au 0.000000 14.127473 -2.883758
Au -2.497408 14.127473 -1.441879
Au -2.497408 14.127473 1.441879
Au 0.832469 16.482052 1.441879
Au 0.832469 16.482052 -1.441879
Au -1.664939 16.482052 0.000000
Au 0.000000 -15.399999 0.000000
Au 0.000000 -15.399999 2.883758
Au 2.497408 -15.399999 1.441879
Au 2.497408 -15.399999 -1.441879
Au 0.000000 -15.399999 -2.883758
Au -2.497408 -15.399999 -1.441879
Au -2.497408 -15.399999 1.441879
Au 0.832469 -17.754580 1.441879
Au 0.832469 -17.754580 -1.441879
Au -1.664939 -17.754580 0.000000
Au 0.000000 -20.109158 0.000000
Au 0.000000 -20.109158 2.883758
Au 2.497408 -20.109158 1.441879
Au 2.497408 -20.109158 -1.441879
Au 0.000000 -20.109158 -2.883758
Au -2.497408 -20.109158 -1.441879
Au -2.497408 -20.109158 1.441879
Au 0.832469 -22.463736 1.441879
Au 0.832469 -22.463736 -1.441879
Au -1.664939 -22.463736 0.000000
Au 0.000000 -24.818316 0.000000
Au 0.000000 -24.818316 2.883758
Au 2.497408 -24.818316 1.441879
Au 2.497408 -24.818316 -1.441879
Au 0.000000 -24.818316 -2.883758
Au -2.497408 -24.818316 -1.441879
Au -2.497408 -24.818316 1.441879
Au 0.832469 -27.172895 1.441879
Au 0.832469 -27.172895 -1.441879
Au -1.664939 -27.172895 0.000000
Au 0.000000 -29.527473 0.000000
Au 0.000000 -29.527473 2.883758
Au 2.497408 -29.527473 1.441879
Au 2.497408 -29.527473 -1.441879
Au 0.000000 -29.527473 -2.883758
Au -2.497408 -29.527473 -1.441879
Au -2.497408 -29.527473 1.441879
Au 0.832469 -31.882051 1.441879
Au 0.832469 -31.882051 -1.441879
Au -1.664939 -31.882051 0.000000
end
set geometry "system"
BASIS
Au library crenbs_ecp
END
ecp
Au library crenbs_ecp
end
dft
xc b3lyp
convergence diis 4
noio
maxiter 400
mulliken
print "mulliken ao"
end
tddft
cis
maxiter 250
nroots 2
nosinglet
civecs
grad
root 1
end
end
task tddft gradient
task tddft energy
dplot
densmat nodna.dmat
LimitXYZ
-2.5 2.5 80
-32.0 16.5 20
-2.5 3.0 80
gaussian
output fullcharge.cube
end
task dplot
task esp
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