DFT input parse error

From NWChem

Viewed 3658 times, With a total of 5 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 2
Posts 5
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://www.nwchem-sw.org/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
Threads 24
Posts 86
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
Threads 2
Posts 5
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
Threads 24
Posts 86
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.
Edited On 6:35:00 PM PDT - Sun, Jun 16th 2013 by Vladimir

Clicked A Few Times
Threads 2
Posts 5
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://www.nwchem-sw.org/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).


  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Vet
Threads 4
Posts 597
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://www.nwchem-sw.org/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 >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC