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<div class="moz-text-flowed" style="font-family: -moz-fixed;
font-size: 12px;" lang="x-western">Hi Everyone! <br>
<br>
I am having a trouble doing a QM/MM (QM = CASSCF) calculation
with MolPro. Problem arises at the stage where the QM-gradient
for point charges are being evaluated. Here is the interesting
part of my output: <br>
<br>
<br>
----------------------------------------------------------------
<br>
Primary working directories : /scr/sak/locscratch <br>
Secondary working directories : /scr/sak/locscratch <br>
Wavefunction directory : <i class="moz-txt-slash"><span
class="moz-txt-tag">/</span>home/sak/wfu<span
class="moz-txt-tag">/</span></i> <br>
Main file repository : <i class="moz-txt-slash"><span
class="moz-txt-tag">/</span>scr/sak/locscratch<span
class="moz-txt-tag">/</span></i> <br>
<br>
ARCHNAME : Linux/x86_64 <br>
FC : /opt/intel/compilerpro-12.0.2.137/bin/intel64/ifort
<br>
FCVERSION : 12.0.2 <br>
BLASLIB : <br>
id : cupuni <br>
<br>
Nodes nprocs <br>
b15 6 <br>
ga_uses_ma=false, calling ma_init with nominal heap. <br>
GA-space will be limited to 8.0 MW (determined by -G option)
<br>
<br>
Using customized tuning parameters: mindgm=4; mindgv=4;
mindgc=1; mindgr=1; noblas=0; mincuda=1000; minvec=7 <br>
default implementation of scratch files=sf <br>
<br>
***,verd_p1n_nc1x_attack_cas_fr1_blypsvpD_qmset2_3.4 <br>
memory,200,m <br>
file,2,verd_p1n_nc1x_attack_cas_fr1_blypsvpD_qmset2_3.4,new <br>
gdirect <br>
print,civectors,orbitals <br>
orient,noorient <br>
bohr <br>
geomtype=xyz <br>
geometry={ <br>
45 <br>
QM coords <br>
N -10.5329462465 2.4762487760 1.2122001001 <br>
<br>
..... <br>
<br>
*** PROGRAM SYSTEM
MOLPRO *** <br>
Copyright, University College Cardiff
Consultants Limited, 2008 <br>
<br>
Version 2010.1 linked 15 Sep
2011 12:01:52 <br>
<br>
<br>
**********************************************************************************************************************************
<br>
LABEL * verd_p1n_nc1x_attack_cas_fr1_blypsvpD_qmset2_3.4 <br>
Linux-2.6.32.27-0.2-default/b15(x86_64) 64 bit mpp
version DATE: 11-Dec-11
TIME: 15:32:58 <br>
**********************************************************************************************************************************
<br>
<br>
SHA1: c82fc9886d3ef081defdb91dc08d0bb97a8ad3e0 <br>
**********************************************************************************************************************************
<br>
<br>
Variable memory set to 200000000 words, buffer space 230000
words <br>
<br>
......... <br>
<br>
<<< HF is finished ....>>> <br>
<br>
<br>
................. <br>
<br>
<br>
SOLVING CPF EQUATIONS <br>
===================== <br>
<br>
Number of parameters: 15996 <br>
Dimension of Hessian: 0 <br>
<br>
ITER. NORM VARIANCE ACCURACY ALPHA(IT) <br>
<br>
0 0.2137D-01 0.2137D-01 0.0000D+00 0.1000D+01 <br>
1 0.1686D-01 0.7895D-02 0.4682D+00 0.1686D-01 <br>
2 0.2234D-01 0.2808D-02 0.1257D+00 0.8531D-02 <br>
3 0.2340D-01 0.1315D-02 0.5617D-01 0.2584D-02 <br>
4 0.2388D-01 0.4207D-03 0.1762D-01 0.1515D-02 <br>
5 0.2399D-01 0.1899D-03 0.7916D-02 0.5097D-03 <br>
6 0.2402D-01 0.6640D-04 0.2764D-02 0.2042D-03 <br>
7 0.2403D-01 0.2550D-04 0.1061D-02 0.6666D-04 <br>
8 0.2403D-01 0.8534D-05 0.3552D-03 0.2213D-04 <br>
9 0.2403D-01 0.2876D-05 0.1197D-03 0.9347D-05 <br>
10 0.2403D-01 0.1155D-05 0.4807D-04 0.3192D-05 <br>
11 0.2403D-01 0.5122D-06 0.2132D-04 0.1327D-05 <br>
12 0.2403D-01 0.2483D-06 0.1033D-04 0.6336D-06 <br>
13 0.2403D-01 0.1230D-06 0.5121D-05 0.2851D-06 <br>
14 0.2403D-01 0.4740D-07 0.1973D-05 0.1304D-06 <br>
15 0.2403D-01 0.1702D-07 0.7084D-06 0.5399D-07 <br>
<br>
CPF equations solved. CPU time: 141.19 <br>
CPF finished. Total CPU time: 155.51 <br>
READM: TRYING TO READ BEYOND RECORD BOUNDARY: <br>
RECORD 300.4 EXTENSION= 1 OFFSET= 0.
ADDRESS= 140505. LEN=************ LENREST=************ <br>
<br>
Records on file 4 <br>
<br>
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION
EXT PREV PARENT MPP_STATE <br>
1 800 0. 70225. sf
0 0 0 0 <br>
2 500 70225. 55. sf
0 0 0 0 <br>
3 100 70280. 70225. sf
0 0 0 0 <br>
4 300 140505. 35245. sf
0 0 0 0 <br>
5 400 175750. 35245. sf
0 0 0 0 <br>
6 8000 210995. 35245. sf
0 0 0 0 <br>
7 8001 246240. 35245. sf
0 0 0 0 <br>
8 600 281485. 35245. sf
0 0 0 0 <br>
9 200 316730. 35245. sf
0 0 0 0 <br>
10 700 351975. 35245. sf
0 0 0 0 <br>
<br>
<br>
GLOBAL ERROR fehler on processor 0 <br>
<br>
----------------------------------------------------------------
<br>
<br>
There are some 50000 point charges for which the gradient should
be evaluated. If I reduce the number of point charges down to
say 10000, then everything is fine and NO problems occur. So I
guess there must be some limit for the number of point charges
which is HARD-CODED somewhere in the code. Are there any patches
to avoid this problem (I am using Molpro2010, patch level 24). <br>
best regards <br>
<br>
Keyarash Sadeghian <br>
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