From NWChem
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| 3:07:16 AM PDT - Sun, Jun 24th 2012 |
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EDIT: RESOLVED THE ISSUE BY SWITCHING TO A NON-MKL COMPILED VERSION ON THE CLUSTER
Computer details:
Ohio Supercomputer Cluster, operating on 32 processors, 64 bit, Linux-based
Compilation details:
NWChem v 6.1, with Intel compilers and MKL
Necessary computational details:
Attempting an MP2 geometry optimization with counterpoise correction on a simple fluoride and water dimer with the aug-cc-pvtz basis set.
Additional information:
I am performing the same EXACT calculation for 5 other dimers. These optimizations work with an input file of the same form as the following... (obviously with different ions). If I remove the request to perform a counterpoise correction in the optimization, the calculation works. In fact, I use those coordinates resulting from a non-corrected optimization for my input to the corrected one.
Further additional note:
Changing fluoride basis set to double zeta quality from triple... optimization appears to head to completion. However, for what I'm doing the triple zeta basis set (or higher) is absolutely essential. Using the double zeta basis on water and triple zeta on the fluoride works too.
start f_wat
charge -1
driver
tight
maxiter 50
end
geometry
symmetry c1
f -1.22898319 -0.04847559 0.00000000
o 1.19722843 -0.04930316 0.00000000
h 0.13592221 -0.07434392 0.00000000
h 1.37509402 0.89146226 0.00000000
end
basis spherical
f library aug-cc-pvtz
o library aug-cc-pvtz
h library aug-cc-pvtz
bqf library f aug-cc-pvtz
bqo library o aug-cc-pvtz
bqh library h aug-cc-pvtz
end
bsse
mon ion 1
charge -1
mon wat 2 3 4
end
mp2
tight
end
task mp2 optimize
The error:
Renormalizing density from 9.00 to 10
Non-variational initial energy
------------------------------
Total energy = -105.099546
1-e energy = -154.710543
2-e energy = 49.610997
HOMO = 0.167295
LUMO = 0.168697
Starting SCF solution at 24.5s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-08
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
Integral file = ./f_wat.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 46 Max. records in file = 5937499
No. of bits per label = 8 No. of bits per value = 64
#quartets = 5.833D+05 #integrals = 2.329D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 16 moved= 25 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -97.1949604777 5.61D+00 1.58D+00 22.4
Setting level-shift to 7.32 to force positive preconditioner
------------------------------------------------------------------------
''' ga_iter_lsolve: dgesv failed*********'''
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
37: task mp2 optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
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:ga_iter_lsolve: dgesv failed:: 0'''
(rank:0 hostname:opt2085.ten.osc.edu pid:31220):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
If I grep around this calculation, I see the error occurs in the 3rd round...
grep -A40 "Quadratically" <my logfile>
Quadratically convergent ROHF
Convergence threshold : 1.000E-08
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
Integral file = ./f_wat.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 46 Max. records in file = 5937499
No. of bits per label = 8 No. of bits per value = 64
#quartets = 5.791D+05 #integrals = 2.259D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 16 moved= 18 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -175.4725399419 1.50D+00 3.26D-01 2.1
2 -175.5441736076 2.51D-01 6.25D-02 3.7
3 -175.5480210637 2.20D-02 4.89D-03 4.5
4 -175.5480719685 1.73D-04 4.36D-05 5.0
5 -175.5480719717 2.06D-08 3.43D-09 5.8
6 -175.5480719717 7.13D-10 1.56D-10 6.2
Final RHF results
------------------
Total SCF energy = -175.548071971704
One-electron energy = -309.837546958955
Two-electron energy = 104.630478111790
Nuclear repulsion energy = 29.658996875461
Time for solution = 4.9s
--
Quadratically convergent ROHF
Convergence threshold : 1.000E-08
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
#quartets = 5.565D+03 #integrals = 7.297D+04 #direct = 0.0% #cached =100.0%
Integral file = ./f_wat.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 2 Max. records in file = 5937499
No. of bits per label = 8 No. of bits per value = 64
File balance: exchanges= 0 moved= 0 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -98.9649726015 3.61D+00 1.22D+00 19.8
2 -99.4169373627 9.97D-01 4.11D-01 19.8
3 -99.4446561758 4.72D-01 2.04D-01 19.8
4 -99.4502293438 6.12D-02 3.37D-02 19.8
5 -99.4508067949 1.57D-03 6.23D-04 19.9
6 -99.4508070224 8.62D-07 3.69D-07 19.9
7 -99.4508070224 2.48D-10 1.15D-10 20.0
Final RHF results
------------------
Total SCF energy = -99.450807022410
One-electron energy = -143.996531394389
Two-electron energy = 44.545724371979
Nuclear repulsion energy = 0.000000000000
Time for solution = 0.3s
--
Quadratically convergent ROHF
Convergence threshold : 1.000E-08
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-10
----------------------------------------------
Integral file = ./f_wat.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 46 Max. records in file = 5937499
No. of bits per label = 8 No. of bits per value = 64
#quartets = 5.833D+05 #integrals = 2.329D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 16 moved= 25 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -97.1949604777 5.61D+00 1.58D+00 22.4
Setting level-shift to 7.32 to force positive preconditioner
------------------------------------------------------------------------
ga_iter_lsolve: dgesv failed*********
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
37: task mp2 optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
Hmmm... noticed this after the grep bit:
" Setting level-shift to 7.32 to force positive preconditioner"
I'm not sure what this means.
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Edited On 10:57:05 AM PDT - Mon, Jun 25th 2012 by Pollartp
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