Hi,
I tried to run the following job with GRID computing. The job always ends with error. I tried several tweaks but never worked.
Here's the input
START PO1DFT1
MEMORY stack 600 mb heap 200 mb global 800 mb
TITLE "PO1 OPT B3LYP 6-31G"
GEOMETRY units angstroms print xyz autosym
P 5.37709400 0.52591800 -0.76676200
O 5.81883900 1.25546900 -1.99955300
C 5.90247700 1.36508400 0.77619700
C 6.04677400 2.75682500 0.72149200
C 6.17235800 0.69117700 1.97234600
C 6.43799300 3.46443600 1.85451200
H 5.86871800 3.27129800 -0.21564100
C 6.56253000 1.40365100 3.10469100
H 6.09760300 -0.38920400 2.01895300
C 6.69248700 2.78971300 3.04742500
H 6.55103800 4.54155000 1.80435200
H 6.77476000 0.87500600 4.02725000
H 7.00078100 3.34190600 3.92819500
C 6.04702200 -1.17776500 -0.67699500
C 5.38292600 -2.24055200 -0.05480600
C 7.28884700 -1.40190400 -1.28402000
C 5.96369200 -3.50690400 -0.02301100
H 4.40580500 -2.08891300 0.38928400
C 7.86506200 -2.66841400 -1.25055400
H 7.78428700 -0.58398200 -1.79404900
C 7.20563000 -3.72062400 -0.61713000
H 5.44162800 -4.32731300 0.45653000
H 8.82539800 -2.83578100 -1.72509100
H 7.65422400 -4.70751100 -0.59533300
C 3.55435600 0.36279400 -0.66113700
C 2.85073200 0.27029400 -1.86793900
C 2.83971400 0.34460300 0.54080600
C 1.46735300 0.14297100 -1.86898300
H 3.39470500 0.30937200 -2.80454100
C 1.45468500 0.21531800 0.53567400
H 3.35800200 0.45679400 1.48608200
C 0.74317800 0.10866000 -0.66776700
H 0.94328300 0.04902900 -2.81306400
H 0.91616300 0.23209700 1.47624700
C -0.73437700 -0.02707400 -0.66983700
C -1.51905600 0.62802800 -1.63231400
C -1.38698700 -0.81546700 0.28664200
C -2.90119500 0.50257000 -1.63316100
H -1.04189800 1.25919600 -2.37297100
C -2.77283600 -0.94348100 0.28803600
H -0.80363900 -1.35888900 1.02098600
C -3.54861900 -0.27934000 -0.66626100
H -3.48237200 1.01910000 -2.38891300
H -3.24713900 -1.57285100 1.03106100
P -5.36702400 -0.47189900 -0.79166600
O -5.82740500 -1.11102500 -2.06771600
C -6.04351300 1.21717000 -0.57259300
C -5.43229600 2.19517800 0.22048400
C -7.23690200 1.51686300 -1.23947500
C -6.01737300 3.45204400 0.35736900
H -4.49054100 1.98620400 0.71560400
C -7.81754000 2.77481000 -1.10152900
H -7.68902300 0.76421900 -1.87487100
C -7.21120000 3.74124100 -0.30097800
H -5.53692100 4.20700800 0.96953200
H -8.73995700 3.00253700 -1.62378600
H -7.66335500 4.72126900 -0.19698800
C -5.88989500 -1.43652100 0.67785900
C -6.30241200 -2.75396900 0.45111000
C -5.90985600 -0.92197800 1.97956500
C -6.71594500 -3.55094100 1.51652700
H -6.30706000 -3.13469100 -0.56360100
C -6.32307200 -1.72174400 3.04158300
H -5.61722100 0.10453400 2.16825000
C -6.72380000 -3.03741500 2.81131800
H -7.03674900 -4.57029400 1.33355800
H -6.33994000 -1.31634700 4.04705800
H -7.04873700 -3.65720100 3.63960000
END
BASIS "ao basis" PRINT
- BASIS SET: (4s) -> [2s]
H S
18.7311370 0.03349460
2.8253937 0.23472695
0.6401217 0.81375733
H S
0.1612778 1.0000000
- BASIS SET: (10s,4p) -> [3s,2p]
C S
3047.5249000 0.0018347
457.3695100 0.0140373
103.9486900 0.0688426
29.2101550 0.2321844
9.2866630 0.4679413
3.1639270 0.3623120
C SP
7.8682724 -0.1193324 0.0689991
1.8812885 -0.1608542 0.3164240
0.5442493 1.1434564 0.7443083
C SP
0.1687144 1.0000000 1.0000000
- BASIS SET: (10s,4p) -> [3s,2p]
N S
4173.5110000 0.0018348
627.4579000 0.0139950
142.9021000 0.0685870
40.2343300 0.2322410
12.8202100 0.4690700
4.3904370 0.3604550
N SP
11.6263580 -0.1149610 0.0675800
2.7162800 -0.1691180 0.3239070
0.7722180 1.1458520 0.7408950
N SP
0.2120313 1.0000000 1.0000000
- BASIS SET: (10s,4p) -> [3s,2p]
O S
5484.6717000 0.0018311
825.2349500 0.0139501
188.0469600 0.0684451
52.9645000 0.2327143
16.8975700 0.4701930
5.7996353 0.3585209
O SP
15.5396160 -0.1107775 0.0708743
3.5999336 -0.1480263 0.3397528
1.0137618 1.1307670 0.7271586
O SP
0.2700058 1.0000000 1.0000000
- BASIS SET: (16s,10p) -> [4s,3p]
P S
19413.3000000 0.0018516
2909.4200000 0.0142062
661.3640000 0.0699995
185.7590000 0.2400790
59.1943000 0.4847620
20.0310000 0.3352000
P SP
339.4780000 -0.00278217 0.00456462
81.0101000 -0.0360499 0.03369360
25.8780000 -0.1166310 0.13975500
9.4522100 0.0968328 0.33936200
3.6656600 0.6144180 0.45092100
1.4674600 0.4037980 0.23858600
P SP
2.1562300 -0.2529230 -0.01776530
0.7489970 0.0328517 0.27405800
0.2831450 1.0812500 0.78542100
P SP
0.0998317 1.0000000 1.00000000
END
xc b3lyp
direct
iterations 200
END
TASK DFT OPTIMIZE
Here's part of the output:
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H user specified 2 2 2s
C user specified 5 9 3s2p
N user specified 5 9 3s2p
O user specified 5 9 3s2p
P user specified 7 13 4s3p
------------------------------------------------------------------------
input_parse: unknown directive xc 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
146: xc b3lyp
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:input_parse: unknown directive xc:: 0
(rank:0 hostname:wn-gb-001.biruni.upm.my pid:2991):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
I was running this job parallel with 4 processors.
Thanks!
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