DFT input parse error
Clicked A Few Times
1:28:58 AM PDT - Sat, Jun 15th 2013
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
  1. BASIS SET: (4s) -> [2s]
H S
    18.7311370              0.03349460       

     2.8253937              0.23472695       

     0.6401217              0.81375733
H S
     0.1612778              1.0000000
  1. 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
  1. 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
  1. 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
  1. 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!

Gets Around
7:23:12 PM PDT - Sat, Jun 15th 2013 
END
xc b3lyp
direct
iterations 200
END

This bit of input file is very strange. No begining of DFT section but END.
"xc b3lyp" directive is unknown outside DFT section.

Clicked A Few Times
4:47:47 AM PDT - Sun, Jun 16th 2013
Thanks!

I corrected the input by including 'DFT' before xc b3lyp.

Here's the latest error i received:

     Non-variational initial energy

     ------------------------------



Total energy =   -2228.208898

1-e energy   =  -11498.711514

2-e energy   =    5000.573294

HOMO         =      -0.244912

LUMO         =      -0.029180



  Time after variat. SCF:     25.5

  Time prior to 1st pass:     25.5



Grid_pts file          = ./PO1DFT1.gridpts.0

Record size in doubles =  12289        No. of grid_pts per rec  =   3070

Max. records in memory =    176        Max. recs in file   =   4099025




          Memory utilization after 1st SCF pass: 

          Heap Space remaining (MW):       24.00            23996640

         Stack Space remaining (MW):       78.64            78635869



  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

---------------- ----- ----------------- --------- --------- ---------  ------

d= 0,ls=0.0,diis     1  -2220.7493438715 -6.49D+03  1.90D-02  4.67D+00    77.7

d= 0,ls=0.0,diis     2  -2218.8258627910  1.92D+00  1.58D-02  2.24D+01   142.2

 ME =                      0  Exiting via
0:0: peigs error: mxpend:: 0
(rank:0 hostname:wn-gb-001.biruni.upm.my pid:8258):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 ME =                      1  Exiting via
1:1: peigs error: mxpend:: 0
(rank:1 hostname:wn-gb-001.biruni.upm.my pid:8259):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 ME =                      2  Exiting via
2:2: peigs error: mxpend:: 0
(rank:2 hostname:wn-gb-001.biruni.upm.my pid:8260):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 ME =                      3  Exiting via
3:3: peigs error: mxpend:: 0
(rank:3 hostname:wn-gb-001.biruni.upm.my pid:8261):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

Gets Around
6:32:25 PM PDT - Sun, Jun 16th 2013
Let me google that for you.
http://lmgtfy.com/?q=ARMCI+DASSERT+fail.+armci.c%3AARMCI_Error()%3A260+cond%3A0

I think the memory is not enought.

Clicked A Few Times
7:17:49 AM PDT - Sun, Jun 30th 2013
Here's the latest error after recompile nwchem with gcc.


                           number of included internuclear angles:        120

==============================================================================




------------------------------------------------------------------------

dft optimize failed                                                                     0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

  150: TASK DFT OPTIMIZE

------------------------------------------------------------------------

------------------------------------------------------------------------

This type of error is most commonly associatated with calculations not reaching convergence criteria

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:
0:0:dft optimize failed:: 0
(rank:0 hostname:wn-ib-004.biruni.upm.my pid:29788):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0


Last System Error Message from Task 0:: Inappropriate ioctl for device

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.


mpiexec has exited due to process rank 0 with PID 29788 on
node wn-ib-004.biruni.upm.my exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpiexec (as reported here).

Forum Vet
9:20:16 AM PDT - Wed, Jul 10th 2013
It looks like NWChem is running successfully, despite the error message. The key output is "dft optimize failed". This could be because the DFT energy did not converge because it needs more iterations (default is 30) or that the optimization did not convergence because it needs more iterations (default is 20 I think). You should look through the last part of your output file (for example search for @, this should give you the information for the optimization steps taken. If there is no @ it means the DFT energy failed to converge)

Bert


[QUOTE=Bk.ong Jun 30th 2:17 pm]Here's the latest error after recompile nwchem with gcc.




                           number of included internuclear angles:        120

==============================================================================




------------------------------------------------------------------------

dft optimize failed                                                                     0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

  150: TASK DFT OPTIMIZE

------------------------------------------------------------------------

------------------------------------------------------------------------

This type of error is most commonly associatated with calculations not reaching convergence criteria

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:
0:0:dft optimize failed:: 0
(rank:0 hostname:wn-ib-004.biruni.upm.my pid:29788):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0


Last System Error Message from Task 0:: Inappropriate ioctl for device

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.


mpiexec has exited due to process rank 0 with PID 29788 on
node wn-ib-004.biruni.upm.my exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpiexec (as reported here).


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