[molpro-user] Direct and DISKSIZE parameter
Kelly Higgins
higgins at otto.harvard.edu
Sat May 28 19:24:04 BST 2005
Hello Everyone,
I'm running into a problem using the DISKSIZE parameter in direct
calculations. If I specify 'direct,disksize=NNN' for a calculation the
calculation stops with the message: WBuf: Disc is full!! even though
there is plenty of disk space. If I look at file 1, which is the
integral file, it is 2GB no matter what DISKSIZE parameter I use or what
machine I'm running it on. I've tried with a 32-bit Intel machine and a
64-bit Alpha machine and DISKSIZE from 35000 to 100000 (which should be
35GB to 100GB) and the result is the same in any case. Am I missing
another parameter that has to be set, or is this a bug? I've appended
the input and output files below, and any insight anyone can provide
would be appreciated.
Thanks,
Kelly Higgins
Input file:
***,CH3CN-BF3 mp2 counterpoise rBN=2.0
memory,200,m
FILE,1,avqz20.int,new
FILE,2,avqz20.wfu,new
FILE,3,avqz20_3.wfu,new
basis=avqz
text, set optimized monomer energies using avqz basis
EBF3HFM = -323.35268914
EBF3MP2M = -324.27975285
ECH3CNHFM = -131.97979866
ECH3CNMP2M = -132.53453277
EBF3INFHF = -323.33619165
EBF3INFMP2 = -324.26689337
ECH3CNINFHF = -131.98111778
ECH3CNINFMP2 = -132.53449665
text, set initial geometry for complex
RNB = 2.00000000
RBF = 1.33949119
RNC1 = 1.16260982
RNC2 = 2.61577145
RCH = 1.08716529
ANBF = 98.52077469
ANCH = 109.55482700
text, compute complex and cp monomers
geometry={angstrom;
N;
B, 1, rNB;
F, 2, rBF, 1, aNBF;
F, 2, rBF, 1, aNBF, 3, 120.0;
F, 2, rBF, 1, aNBF, 3, -120.0;
C, 2, rNB+rNC1, 3, aNBF, 1, 0.0;
C, 2, rNB+rNC2, 3, aNBF, 1, 0.0;
H, 7, rCH, 6, aNCH, 3, 0.0;
H, 7, rCH, 6, aNCH, 3, 120.0;
H, 7, rCH, 6, aNCH, 3, -120.0}
text, Dimer calculation
dummy
direct,disksize=100000
hf
ech3cnbf3hf=energy
mp2
ech3cnbf3mp2=energy
text, BF3 cp monomer
dummy,N,C,H
hf
ebf3hf=energy
mp2
ebf3mp2=energy
text, CH3CN cp monomer
dummy,B,F
hf
ech3cnhf=energy
mp2
ech3cnmp2=energy
decpcbf3hf=(ebf3infhf-ebf3hf)*tocm;
decpcch3cnhf=(ech3cninfhf-ech3cnhf)*tocm;
decpchf=decpcbf3hf+decpcch3cnhf
de_hf=(ech3cnbf3hf-ebf3hf-ech3cnhf)*tocm;
decpcbf3mp2=(ebf3infmp2-ebf3mp2)*tocm;
decpcch3cnmp2=(ech3cninfmp2-ech3cnmp2)*tocm;
decpcmp2=decpcbf3mp2+decpcch3cnmp2
de_mp2=(ech3cnbf3mp2-ebf3mp2-ech3cnmp2)*tocm;
text, compute interaction energy including relaxation
erelaxhf=(ebf3hfm+ech3cnhfm-ebf3infhf-ech3cninfhf)*tocm;
de_relhf=de_hf-erelaxhf
erelaxmp2=(ebf3mp2m+ech3cnmp2m-ebf3infmp2-ech3cninfmp2)*tocm;
de_relmp2=de_mp2-erelaxmp2
---
Output file:
Primary working directories: /scratch/higgins
Secondary working directories: /scratch/higgins
blaslib=default
mxmblk= 48 mxmbln= 48 ncache= 6912 mindgm= 33 mindgv= 65 mindgc=
33 mindgl= 9 mindgr= 33 noblas=0 nroll=3 minvec=7
default implementation of scratch files=df
Including file /usr/local/molpro/lib/molpro-OSF1-i8-2002.6/molproi.rc
***,CH3CN-BF3 mp2 counterpoise rBN=2.0
memory,200,m
FILE,1,avqz20.int,new
FILE,2,avqz20.wfu,new
FILE,3,avqz20_3.wfu,new
basis=avqz
text, set optimized monomer energies using avqz basis
EBF3HFM = -323.35268914
EBF3MP2M = -324.27975285
ECH3CNHFM = -131.97979866
ECH3CNMP2M = -132.53453277
EBF3INFHF = -323.33619165
EBF3INFMP2 = -324.26689337
ECH3CNINFHF = -131.98111778
ECH3CNINFMP2 = -132.53449665
text, set initial geometry for complex
RNB = 2.00000000
RBF = 1.33949119
RNC1 = 1.16260982
RNC2 = 2.61577145
RCH = 1.08716529
ANBF = 98.52077469
ANCH = 109.55482700
text, compute complex and cp monomers
geometry={angstrom;
N;
B, 1, rNB;
F, 2, rBF, 1, aNBF;
F, 2, rBF, 1, aNBF, 3, 120.0;
F, 2, rBF, 1, aNBF, 3, -120.0;
C, 2, rNB+rNC1, 3, aNBF, 1, 0.0;
C, 2, rNB+rNC2, 3, aNBF, 1, 0.0;
H, 7, rCH, 6, aNCH, 3, 0.0;
H, 7, rCH, 6, aNCH, 3, 120.0;
H, 7, rCH, 6, aNCH, 3, -120.0}
text, Dimer calculation
dummy
direct,disksize=100000
hf
ech3cnbf3hf=energy
mp2
ech3cnbf3mp2=energy
text, BF3 cp monomer
dummy,N,C,H
hf
ebf3hf=energy
mp2
ebf3mp2=energy
text, CH3CN cp monomer
dummy,B,F
hf
ech3cnhf=energy
mp2
ech3cnmp2=energy
decpcbf3hf=(ebf3infhf-ebf3hf)*tocm;
decpcch3cnhf=(ech3cninfhf-ech3cnhf)*tocm;
decpchf=decpcbf3hf+decpcch3cnhf
de_hf=(ech3cnbf3hf-ebf3hf-ech3cnhf)*tocm;
decpcbf3mp2=(ebf3infmp2-ebf3mp2)*tocm;
decpcch3cnmp2=(ech3cninfmp2-ech3cnmp2)*tocm;
decpcmp2=decpcbf3mp2+decpcch3cnmp2
de_mp2=(ech3cnbf3mp2-ebf3mp2-ech3cnmp2)*tocm;
text, compute interaction energy including relaxation
erelaxhf=(ebf3hfm+ech3cnhfm-ebf3infhf-ech3cninfhf)*tocm;
de_relhf=de_hf-erelaxhf
erelaxmp2=(ebf3mp2m+ech3cnmp2m-ebf3infmp2-ech3cninfmp2)*tocm;
de_relmp2=de_mp2-erelaxmp2
---
Variables initialized (306), CPU time= 0.02 sec
Default parameters read. Elapsed time= 0.08 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff
Consultants Limited, 2004
Version 2002.6 linked 8 Nov 2004
19:28:41
**********************************************************************************************************************************
LABEL * CH3CN-BF3 MP2 COUNTERPOISE RBN=2.0
OSF1-V5.1/joyce.harvard.edu(alpha) 64 bit version
DATE: 28-May-05 TIME: 14:00:50
**********************************************************************************************************************************
Installed patches: altix_reshape amd64_ifc_i8_blas4a ampr
blas_mkl_ia32 cardiff_doc cardiff_driver
cidps_orthp ciexit cioccsym citation compress
config_pathscale
configure_xeon darwin_conf defbas_update
dft_orbital_hi doc_module1 doc_module2
dplace enest_dummy erel_variables fujitsu-ssl2
fujitsu_conf ga_conflict2
hpux1131 ia64root_check lapack_init largefiles
lsint merge_orbdom
mkl60 mkl61 modelopt molden_orbital_normalization
mpputil mxm_fujitsu
mxmsu natorb nec_parse opteron2 opteron6 opteron_conf
opteron_parse2 parse_i686_i4_compat parse_ia64
parse_x86_64_i4 patcher_printf pathf90
pbs_nodelist pname_intsize posinp project_dav
prop_qm pseudo_libmol2
readop_multipole_nps rpm_key sse2 sun_forte8
sx_updates updui_trap_overflow
wrapper_makefile
**********************************************************************************************************************************
Variable memory set to 200000000 words, buffer space 230000 words
Permanent file 1 avqz20.int assigned. Implementation=df
Permanent file 2 avqz20.wfu assigned. Implementation=df
Permanent file 3 avqz20_3.wfu assigned. Implementation=df
SETTING BASIS = AVQZ
*** set optimized monomer energies using avqz basis
SETTING EBF3HFM = -323.35268914
SETTING EBF3MP2M = -324.27975285
SETTING ECH3CNHFM = -131.97979866
SETTING ECH3CNMP2M = -132.53453277
SETTING EBF3INFHF = -323.33619165
SETTING EBF3INFMP2 = -324.26689337
SETTING ECH3CNINFHF = -131.98111778
SETTING ECH3CNINFMP2 = -132.53449665
*** set initial geometry for complex
SETTING RNB = 2.00000000
SETTING RBF = 1.33949119
SETTING RNC1 = 1.16260982
SETTING RNC2 = 2.61577145
SETTING RCH = 1.08716529
SETTING ANBF = 98.52077469
SETTING ANCH = 109.55482700
*** compute complex and cp monomers
*** Dimer calculation
INPUT OPTIONS FOR INTEGRAL_DIRECT METHODS:
DISKSIZE = ****
Using spherical harmonics
Library entry N S aug-cc-pVQZ selected for orbital group 1
Library entry N P aug-cc-pVQZ selected for orbital group 1
Library entry N D aug-cc-pVQZ selected for orbital group 1
Library entry N F aug-cc-pVQZ selected for orbital group 1
Library entry N G aug-cc-pVQZ selected for orbital group 1
Library entry B S aug-cc-pVQZ selected for orbital group 2
Library entry B P aug-cc-pVQZ selected for orbital group 2
Library entry B D aug-cc-pVQZ selected for orbital group 2
Library entry B F aug-cc-pVQZ selected for orbital group 2
Library entry B G aug-cc-pVQZ selected for orbital group 2
Library entry F S aug-cc-pVQZ selected for orbital group 3
Library entry F P aug-cc-pVQZ selected for orbital group 3
Library entry F D aug-cc-pVQZ selected for orbital group 3
Library entry F F aug-cc-pVQZ selected for orbital group 3
Library entry F G aug-cc-pVQZ selected for orbital group 3
Library entry C S aug-cc-pVQZ selected for orbital group 4
Library entry C P aug-cc-pVQZ selected for orbital group 4
Library entry C D aug-cc-pVQZ selected for orbital group 4
Library entry C F aug-cc-pVQZ selected for orbital group 4
Library entry C G aug-cc-pVQZ selected for orbital group 4
Library entry H S aug-cc-pVQZ selected for orbital group 5
Library entry H P aug-cc-pVQZ selected for orbital group 5
Library entry H D aug-cc-pVQZ selected for orbital group 5
Library entry H F aug-cc-pVQZ selected for orbital group 5
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian
basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Symmetric top, Order of principal axis = 3
Symmetry elements: Y
Rotational constants: 1.2121698 1.2121698 4.8974927 GHz
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 7.00 0.000000000 0.000000000 -1.606286086
2 B 5.00 0.000000000 0.000000000 2.173165891
3 F 9.00 2.503331658 0.000000000 2.548219313
4 F 9.00 -1.251665829 -2.167948810 2.548219313
5 F 9.00 -1.251665829 2.167948810 2.548219313
6 C 6.00 0.000000000 0.000000000 -3.803300077
7 C 6.00 0.000000000 0.000000000 -6.549377375
8 H 1.00 1.935947504 0.000000000 -7.237017887
9 H 1.00 -0.967973752 1.676579719 -7.237017887
10 H 1.00 -0.967973752 -1.676579719 -7.237017887
Bond lengths in Bohr (Angstrom)
1--2 3.779451977 1--6 2.197013991 2--3 2.531271313 2--4
2.531271313 2--5 2.531271313
(2.000000000) (1.162609820) (1.339491190)
(1.339491190) (1.339491190)
6--7 2.746077298 7--8 2.054444502 7--9 2.054444502 7-10
2.054444502
(1.453161630) (1.087165290) (1.087165290)
(1.087165290)
Bond angles
1--2--3 98.52077469 1--2--4 98.52077469 1--2--5 98.52077469
1--6--7 180.00000000
2--1--6 180.00000000 3--2--4 117.84423010 3--2--5 117.84423010
4--2--5 117.84423010
6--7--8 109.55482700 6--7--9 109.55482700 6--7-10 109.55482700
8--7--9 109.38748503
8--7-10 109.38748503 9--7-10 109.38748503
NUCLEAR CHARGE: 54
NUMBER OF PRIMITIVE AOS: 997
NUMBER OF SYMMETRY AOS: 795
NUMBER OF CONTRACTIONS: 698 ( 406A' + 292A" )
NUMBER OF CORE ORBITALS: 7 ( 6A' + 1A" )
NUMBER OF VALENCE ORBITALS: 31 ( 21A' + 10A" )
NUCLEAR REPULSION ENERGY 274.88294439
Eigenvalues of metric
1 0.249E-05 0.321E-05 0.603E-05 0.988E-05 0.190E-04 0.240E-04
0.256E-04 0.292E-04
2 0.240E-04 0.588E-04 0.794E-04 0.106E-03 0.153E-03 0.177E-03
0.236E-03 0.323E-03
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 12.23 500 600 700
960 900 950 970 1000 1100 1400
VAR BASINP GEOM
ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210
1080 1600 129 1650 1700
V H0 H01
AOSYM SMH P2S MOLCAS OPER
2 4 0.87 500 600 700 1000
VAR BASINP GEOM BASIS
3 4 0.87 500 600 700 1000
VAR BASINP GEOM BASIS
PROGRAMS * TOTAL INT
CPU TIMES * 9.63 9.42
REAL TIME * 10.80 SEC
DISK USED * 13.97 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 27+ 27-
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-08 (Initial) 1.00E-12 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
WBuf: Disc is full!!
STOP 20
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