Dear NWChemists,
I am interested in simulating a system that has characteristic charge transfer transitions, and these need to be modelled in a polar solvent environment. I am therefore attempting to use the VEM implicit solvent in conjunction with a TDDFT calculation, in order to capture the fast component of the SCRF that responds to the change in the solute's electron density distribution upon excitation.
I have run the following input file:
echo
start Z907dmf
title "Z907 in DMF phase prot vem tddft at B3LYP/6-31G*"
scratch_dir /tmp
charge 0
geometry noautosym noautoz
Ru -0.58264018 -0.25936313 0.03531214
C 1.50895063 0.68175721 -1.79476839
C 0.54791422 -1.29792498 -2.59573009
C 2.31785083 0.77187947 -2.92742279
C 1.51028658 1.66074099 -0.69696737
C 1.32381628 -1.26115862 -3.74643230
H -0.18468238 -2.07479007 -2.41002393
H 3.01071260 1.59242108 -3.06972719
C 2.35520087 2.76880823 -0.64970602
H 1.21607481 -2.03304059 -4.49858776
C 0.55766271 2.26815809 1.34735911
C 2.29138115 3.64750841 0.43035502
H 3.06636923 2.97198408 -1.44129896
C 1.36656313 3.38840190 1.45057244
H -0.18040226 2.03482597 2.10519178
H 1.27490499 4.05088973 2.30262725
C -1.34279200 -0.95236124 2.80566541
C -2.90031767 0.51980097 1.88884984
C -2.11069992 -1.06403548 3.96798700
C -0.07042555 -1.66705562 2.58284362
C -3.69850957 0.44518952 3.02171442
H -3.17636200 1.10987426 1.02263791
C -3.31045797 -0.36206785 4.09895526
H -1.78619196 -1.71385535 4.77313655
C 0.52150450 -2.50881107 3.52862900
H -4.62843267 1.00476313 3.05126714
C 1.67896843 -2.07275170 1.10615813
C 1.72449988 -3.16099842 3.25659950
H 0.03818025 -2.66747299 4.48614130
C 2.30860182 -2.91838203 2.00644855
H 2.10087136 -1.88083134 0.12643091
H 3.24495267 -3.39193982 1.72741030
N 0.61697525 1.40976212 0.30874184
N 0.64148084 -0.35808923 -1.63516509
N -1.74213004 -0.15580225 1.78015976
N 0.51628069 -1.45239460 1.37292324
C -2.53838802 1.72042175 -1.61155373
C -2.04925165 -3.09541288 -0.41055332
S -2.62933378 -4.61978970 -0.42895785
S -3.48378232 2.82950325 -2.34390052
N -1.86111161 0.91895117 -1.06324153
N -1.61938799 -1.99141899 -0.41658949
C 3.21099610 4.81829762 0.44112426
O 4.03366582 5.05095008 -0.41962189
O 3.03573471 5.60711680 1.52732634
H 3.67098511 6.34163685 1.43591732
C 2.35121236 -4.10563292 4.24887291
C -4.14826925 -0.46123781 5.34764103
H 2.09842544 -5.14464845 4.00167807
H 1.99831495 -3.91307087 5.26641442
H 3.44315344 -4.02566080 4.24137305
H -3.99691568 0.41670526 5.98893675
H -3.89351005 -1.34929556 5.93347819
H -5.21479644 -0.50496473 5.10440146
C 3.11117290 -0.07457707 -5.11214429
O 3.91836256 0.81716265 -5.26972927
O 2.91705720 -1.06431053 -6.01200558
H 3.52500424 -0.88536797 -6.75354122
C 2.23072858 -0.20785940 -3.91550739
end
basis
* library 6-31g* except Ru
Ru library lanl2dz_ecp
end
ecp
Ru library lanl2dz_ecp
end
dft
noio
direct
xc b3lyp
maxiter 100
vectors output dyeMOs.movecs
end
cosmo
do_cosmo_smd true
do_cosmo_vem 1
solvent dmf
end
tddft
nroots 50
target 1
notriplet
rpa
civecs
grad
root 1
end
end
task tddft gradient
This ran as far as getting halfway through the TDDFT Davidson algorithm section, before running out of job time allocated by the queueing system on the cluster I use.
"Entering Davidson iterations
Restricted singlet excited states
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
no mirroring in shellfockbld
no mirroring in shellfockbld
1 50 0 0.32E+00 0.10+100 886.0
no mirroring in shellfockbld
no mirroring in shellfockbld
2 150 0 0.38E-01 0.22E-01 1721.4
no mirroring in shellfockbld
no mirroring in shellfockbld
3 250 0 0.30E-01 0.63E-02 1953.1
no mirroring in shellfockbld
no mirroring in shellfockbld
4 350 0 0.68E-02 0.92E-03 2210.5
no mirroring in shellfockbld
no mirroring in shellfockbld
Application 4620547 exit codes: 1, 139, 134
Application 4620547 resources: utime ~487400s, stime ~1406s, Rss ~538972, inblocks ~374660, outblocks ~0"
This is expected, as other TDDFT tasks I've done in a regular equilibrium COSMO environment also fail to finish in their allotted time in the queueing system. At this stage I just create another input file using the restart directive to continue from where I left off. I did the same in this case - my input file to restart is:
echo
restart Z907dmf
title "Z907 in DMF phase prot vem tddft at B3LYP/6-31G*"
scratch_dir /tmp
charge 0
tddft
nroots 50
target 1
notriplet
rpa
civecs
grad
root 1
end
end
task tddft gradient
However, when I run this, NWChem crashes at the very start. End of the output file here is:
"Loading old vectors from job with title :
Z907 in DMF phase prot vem tddft at B3LYP/6-31G*
Time after variat. SCF: 119.7
Time prior to 1st pass: 121.0
Application 4697311 exit codes: 134
Application 4697311 resources: utime ~21014s, stime ~289s, Rss ~191684, inblocks ~739112, outblocks ~0
Job 223060 completed."
The associated error file is full of MPI error messages:
"0:ga_zero: ARRAY NOT ACTIVE:5:ga_zero: ARRAY NOT ACTIVE:29:ga_zero: ARRAY NOT ACTIVE:800:ga_zero: ARRAY NOT ACTIVE:813:ga_zero: ARRAY NOT ACTIVE:827:ga_zero: ARRAY NOT ACTIVE:815:ga_zero: ARRAY NOT ACTIVE:Received an Error in Communication
15:ga_zero: ARRAY NOT ACTIVE:Received an Error in Communication
12:ga_zero: ARRAY NOT ACTIVE:Received an Error in Communication
3:ga_zero: ARRAY NOT ACTIVE:Received an Error in Communication
2:ga_zero: ARRAY NOT ACTIVE:Received an Error in Communication
14:ga_zero: ARRAY NOT ACTIVE:Received an Error in Communication
9:ga_zero: ARRAY NOT ACTIVE:Received an Error in Communication
168:ga_zero: ARRAY NOT ACTIVE:160:ga_zero: ARRAY NOT ACTIVE:Received an Error in Communication" .... and so on
As far as I am aware, nothing has changed on the cluster to cause this, as other separate calculations that I have run that do not use VEM have proceeded with no problems.
Thus I cannot tell if I have not included something important in the input file (am I using enough memory?), or if this is a problem with the .db file. Is it some other more subtle problem with VEM (as this behaviour seems to be unique to when I've included VEM, in my own very limited experience)?
Any help on fixing this would be greatly appreciated!
Leon
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