[molpro-user] Freq restart problems
Matthias Heger
heger at ualberta.ca
Mon Dec 11 18:45:05 CET 2017
Hello everyone, it's me again, this time with a mundane restart problem. When using "freq,restart" in my input file, I get errors relating to inconsistent variables stored on the wfu file:
Inconsistent active variables in restart: CX1A CX1
Inconsistent active variables in restart: CY1A CY1
(etc. pp.)
Inconsistent zvarsym in restart: HY16A HY16
Inconsistent zvarsym in restart: HZ16A HZ16
? Error
? Restart error
? The problem occurs in htask_read
I'm attaching the output file from a small test run.
Any way to make this work?
Best,
Matthias
--
Dr. Matthias Heger
Department of Chemistry, University of Alberta
11227 Saskatchewan Drive NW
Edmonton, AB T6G 2G2, Canada
Office: CCIS 4-151
Lab: CCIS 4-108
Email: heger at ualberta.ca
-------------- next part --------------
Primary working directories : /scratch/mheger/Molpro
Secondary working directories : /scratch/mheger/Molpro
Wavefunction directory : /home/mheger/wfu/
Main file repository : /scratch/mheger/Molpro/
SHA1 : 2a61902bb8da2b22da9e50fa118b040149413476
NAME : 2015.1.27
ARCHNAME : linux/x86_64
FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort
BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group
id : ualberta
Nodes nprocs
gra798 4
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=sf
***,freq restart test
file,2,restarttest.wfu
memory,150,m
basis,def2-svp
symmetry,nosym
angstrom
geometry={ 16
A
C 1.3462981392 0.0000007039 1.3396274732
C 1.0826107344 0.0000000129 -0.0366748812
C -0.2433807347 0.0000000753 -0.4811345997
C -1.2929505149 0.0000001569 0.4490270403
C -1.0159259059 0.0000004739 1.8118461595
C 0.3082775977 -0.0000010983 2.2672701023
H 2.3760309299 0.0000023676 1.6768743488
H 1.9085230923 -0.0000002689 -0.7337522485
O -0.6230395321 0.0000000108 -1.7983959239
H -2.3113722564 -0.0000016672 0.0811849355
H -1.8348042252 0.0000024992 2.5212348594
H 0.5224963703 -0.0000035224 3.3284609702
C 0.4207228668 -0.0000002201 -2.7684665554
H -0.0758609199 -0.0000005162 -3.7350718932
H 1.0437686980 -0.8930712311 -2.6772085008
H 1.0437685867 0.8930709239 -2.6772090722
}
df-hf
freq,restart
Variables initialized (889), CPU time= 0.02 sec
Commands initialized (702), CPU time= 0.01 sec, 572 directives.
Default parameters read. Elapsed time= 0.16 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2015.1 linked Nov 22 2017 10:14:24
**********************************************************************************************************************************
LABEL * freq restart test
64 bit mpp version DATE: 11-Dec-17 TIME: 12:40:10
**********************************************************************************************************************************
SHA1: 2a61902bb8da2b22da9e50fa118b040149413476
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
Permanent file 2 restarttest.wfu assigned. Implementation=df Size= 6.14 MB
PROGRAM * RESTART
Reading variables from file 2
_NUMVAR = 980.00000000
_DKROLL_DONE = 0.00000000
_FOCKDONE = 1.00000000
_INTDONE = 1.00000000
_SCFDONE = 1.00000000
_DIRECT = 1.00000000
_DKHO = -1.00000000
_BASIS = DEF2-SVP
_ZSYMEL = NOSY
_ZUNIT = ANG
_NELEC = 58.00000000
_CPUSTEP = 3.66000000
_SYSSTEP = 0.48000000
_WALLSTEP = 4.46000000
_BASINP = 610.00000000
_CPUTOT = 21.80000000
_DFTEXFAC = 1.00000000
_DMX = 0.54409677
_DMY = -0.00000038
_DMZ = -0.20894627
_DMX_SCF = 0.54409677
_DMY_SCF = -0.00000038
_DMZ_SCF = -0.20894627
_EHOMO = -0.31222506
_ELUMO = 0.13021345
_EIGS(1:152) = -20.57520395 -11.30215624 -11.29129496 -11.24334465 -11.24133529 -11.23459101
-11.22992896 -11.22922955 -1.38733958 -1.13567737 -1.01098963 -1.00325875
-0.93180465 -0.82606489 -0.80075509 -0.72073057 -0.66282373 -0.66034296
-0.65348172 -0.61921672 -0.59081870 -0.57746166 -0.52659732 -0.52644557
-0.51519405 -0.48352005 -0.46745439 -0.34161186 -0.31222506 0.13021345
0.14869250 0.18202422 0.19737350 0.22470544 0.24299994 0.25429156
0.26659434 0.27156488 0.28578542 0.30497987 0.35759940 0.42743411
0.45056284 0.45957118 0.46838333 0.50525417 0.53148930 0.58743705
0.59026880 0.60186375 0.63261713 0.63895057 0.68621574 0.69131832
0.69383677 0.71322461 0.74315561 0.75880682 0.77341270 0.79757209
0.83672111 0.84710497 0.85640409 0.86703896 0.87792571 0.88856629
0.88955035 0.90210118 0.91746097 0.94349123 0.95464550 0.97111189
0.98149153 0.99445168 1.02541722 1.07901601 1.09586236 1.13919464
1.19874120 1.21872200 1.28358188 1.31525916 1.38520142 1.42973825
1.42977142 1.48321018 1.50293415 1.50343944 1.51798787 1.55404737
1.57538445 1.57693783 1.71808065 1.75021801 1.78714231 1.81059868
1.91201445 1.95418692 1.95533799 1.96930539 1.99389401 2.00648054
2.03948330 2.04532845 2.04826244 2.06329172 2.07758303 2.10025612
2.11399656 2.11748042 2.18385385 2.19536153 2.22663012 2.25410874
2.25866635 2.28783962 2.30013726 2.37430760 2.40491824 2.44872365
2.47149901 2.49630992 2.52687573 2.55158757 2.60223445 2.62209924
2.63986275 2.65514638 2.67863605 2.68711654 2.73960152 2.84605419
2.94722130 2.95072041 2.97674910 3.01686151 3.04661121 3.09462045
3.10503230 3.17099541 3.21953257 3.23533834 3.25359359 3.26005580
3.39000038 3.41421877 3.44762154 3.50094262 3.58154029 3.83223311
3.87221081 4.12239360
_ENERGY = -344.32642867
_ENERGY_METHOD = DF-HF
_ENERGY_BASIS = DEF2-SVP
_GEOMETRY_METHOD=
_GEOMETRY_BASIS =
_ENUC = 345.40117414
_FREQSTEP = 97.00000000
_GRADENERG = -344.32639204
_GRADEXFAC = 9999.00000000
_GRADMETHOD = 1.00000000
_VIRIAL = 0.26823820
_ITERATIONS = 10.00000000
_LASTNELEC = 58.00000000
_LASTSPIN = 0.00000000
_LASTSYM = 1.00000000
_NUMSTEP = 6.00000000
_ORBITAL = 2100.10000000
_SEIG_MIN = 0.00028094
_SEWPROP = 1.00000000
_STATUS = 1.00000000
_SYSTOT = 3.15000000
_WALLTOT = 26.04000000
!DFBASIS_COUL = DEF2-SVP-JKFIT
!DFBASIS_EXCH = DEF2-SVP-JKFIT
_LASTORB = RHF
_PGROUP = C1
_TIME = 12:39:29
CX1 = 2.54413477
CY1 = 0.00000133
CZ1 = 2.52152903
CX2 = 2.04583779
CY2 = 0.00000002
CZ2 = -0.06930548
CX3 = -0.45992293
CY3 = 0.00000014
CZ3 = -0.90921262
CX4 = -2.44332237
CY4 = 0.00000030
CZ4 = 0.84853813
CX5 = -1.91982173
CY5 = 0.00000090
CZ5 = 3.42389302
CX6 = 0.58256023
CY6 = -0.00000208
CZ6 = 4.28451954
HX7 = 4.49004772
HY7 = 0.00000447
HZ7 = 3.16883326
HX8 = 3.60658595
HY8 = -0.00000051
HZ8 = -1.38659079
OX9 = -1.17737408
OY9 = 0.00000002
OZ9 = -3.39847576
HX10 = -4.36786054
HY10 = -0.00000315
HZ10 = 0.15341729
HX11 = -3.46727748
HY11 = 0.00000472
HZ11 = 4.76444338
HX12 = 0.98737504
HY12 = -0.00000666
HZ12 = 6.28987965
CX13 = 0.79505099
CY13 = -0.00000042
CZ13 = -5.23164357
HX14 = -0.14335636
HY14 = -0.00000098
HZ14 = -7.05826293
HX15 = 1.97243698
HY15 = -1.68766004
HZ15 = -5.05919084
HX16 = 1.97243677
HY16 = 1.68765946
HZ16 = -5.05919192
Geometry written to block 1 of record 701
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 8 6.44 500 610 700 1000 520 2100 701 5500
VAR BASINP GEOM BASIS MCVARS RHF GEOM HINFO
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.20 0.01
REAL TIME * 0.32 SEC
DISK USED * 0.13 MB
**********************************************************************************************************************************
Variable memory set to 150000000 words, buffer space 230000 words
SETTING BASIS = DEF2-SVP
ZSYMEL=NOSYM
ZUNIT=ANG
Geometry recognized as XYZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S def2-SVP selected for orbital group 1
Library entry C P def2-SVP selected for orbital group 1
Library entry C D def2-SVP selected for orbital group 1
Library entry H S def2-SVP selected for orbital group 2
Library entry H P def2-SVP selected for orbital group 2
Library entry O S def2-SVP selected for orbital group 3
Library entry O P def2-SVP selected for orbital group 3
Library entry O D def2-SVP selected for orbital group 3
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 2.544134765 0.000001330 2.531529033
2 C 6.00 2.045837788 0.000000024 -0.069305481
3 C 6.00 -0.459922933 0.000000142 -0.909212622
4 C 6.00 -2.443322366 0.000000296 0.848538129
5 C 6.00 -1.919821725 0.000000896 3.423893021
6 C 6.00 0.582560230 -0.000002075 4.284519544
7 H 1.00 4.490047721 0.000004474 3.168833265
8 H 1.00 3.606585947 -0.000000508 -1.386590793
9 O 8.00 -1.177374080 0.000000020 -3.398475760
10 H 1.00 -4.367860537 -0.000003151 0.153417294
11 H 1.00 -3.467277478 0.000004723 4.764443380
12 H 1.00 0.987375041 -0.000006656 6.289879650
13 C 6.00 0.795050993 -0.000000416 -5.231643575
14 H 1.00 -0.143356362 -0.000000975 -7.058262934
15 H 1.00 1.972436977 -1.687660037 -5.059190845
16 H 1.00 1.972436766 1.687659456 -5.059191925
Bond lengths in Bohr (Angstrom)
1-2 2.648138978 1-6 2.630731911 1-7 2.047616643 2-3 2.642778990 2-8 2.042345566
( 1.401334799) ( 1.392123375) ( 1.083552064) ( 1.398498415) ( 1.080762730)
3- 4 2.650200184 3- 9 2.590592040 4- 5 2.628023163 4-10 2.046225830 5- 6 2.646241384
( 1.402425542) ( 1.370882270) ( 1.390689967) ( 1.082816077) ( 1.400330635)
5-11 2.047362833 6-12 2.045811376 9-13 2.692761576 13-14 2.053569246 13-15 2.064987335
( 1.083417754) ( 1.082596758) ( 1.424948061) ( 1.086702046) ( 1.092744239)
13-16 2.064987330
( 1.092744236)
Bond angles
1- 2- 3 119.37659474 1- 2- 8 119.31872979 1- 6- 5 119.23468733 1- 6-12 120.37332551
2-1-6 120.94011120 2-1-7 118.98002639 2-3-4 119.92097043 2-3-9 124.60861013
3- 2- 8 121.30467547 3- 4- 5 120.05822199 3- 4-10 118.59250087 3- 9-13 116.82637401
4- 3- 9 115.47041944 4- 5- 6 120.46941431 4- 5-11 119.41201435 5- 4-10 121.34927715
5- 6-12 120.39198716 6- 1- 7 120.07986241 6- 5-11 120.11857134 9-13-14 105.71294554
9-13-15 111.14863316 9-13-16 111.14863422 14-13-15 109.56211415 14-13-16 109.56211017
15-13-16 109.62560029
NUCLEAR CHARGE: 58
NUMBER OF PRIMITIVE AOS: 256
NUMBER OF SYMMETRY AOS: 248
NUMBER OF CONTRACTIONS: 152 ( 152A )
NUMBER OF CORE ORBITALS: 8 ( 8A )
NUMBER OF VALENCE ORBITALS: 40 ( 40A )
NUCLEAR REPULSION ENERGY 345.35954597
Eigenvalues of metric
1 0.281E-03 0.149E-02 0.221E-02 0.256E-02 0.452E-02 0.458E-02 0.910E-02 0.107E-01
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 21.45 500 701 610 700 900 950 970 1000 129 960
VAR GEOM BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
1100 1400 1410 1200 1210 1080 1600 1650 1700
S T V H0 H01 AOSYM SMH MOLCAS OPER
2 8 6.44 500 610 700 1000 520 2100 701 5500
VAR BASINP GEOM BASIS MCVARS RHF GEOM HINFO
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 0.43 0.22 0.01
REAL TIME * 0.69 SEC
DISK USED * 0.13 MB
GA USED * 0.01 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 29+ 29- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.16E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Basis set DEF2-SVP/JKFIT generated. Number of basis functions: 594
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Coulomb and exchange fitting
Thresholds for fitting: THRAO_COUL= 1.0D-14 THRAO_EXCH= 1.0D-12 THRMO= 1.0D-11 THRPROD= 1.0D-11 THRASM= 1.0D-11
THR2HLF= 1.0D-11
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) ORB.
1 0.000D+00 0.000D+00 -344.32644656 922.969549 0.54257 -0.00000 -0.20739 0 0.3 0.4 start
2 0.000D+00 0.172D-07 -344.32644656 922.969544 0.54258 -0.00000 -0.20739 0 0.3 0.7 orth
Final occupancy: 29
!RHF STATE 1.1 Energy -344.326446564273
Nuclear energy 345.35954597
One-electron energy -1151.17076437
Two-electron energy 461.48477184
Virial quotient -1.00495165
!RHF STATE 1.1 Dipole moment 0.54257717 -0.00000038 -0.20739308
Dipole moment /Debye 1.37900328 -0.00000096 -0.52710611
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-20.575165 -11.302105 -11.291248 -11.243335 -11.241412 -11.234877 -11.229717 -11.229407 -1.387293 -1.135509
11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
-1.010959 -1.002998 -0.931985 -0.826321 -0.800464 -0.720696 -0.662706 -0.660316 -0.653430 -0.619586
21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
-0.591084 -0.577187 -0.526524 -0.526333 -0.514808 -0.483976 -0.467447 -0.340972 -0.312748 0.129708
31.1
0.149136
HOMO 29.1 -0.312748 = -8.5103eV
LUMO 30.1 0.129708 = 3.5295eV
LUMO-HOMO 0.442456 = 12.0398eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 21.45 500 701 610 700 900 950 970 1000 129 960
VAR GEOM BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
1100 1400 1410 1200 1210 1080 1600 1650 1700
S T V H0 H01 AOSYM SMH MOLCAS OPER
2 8 6.44 500 610 700 1000 520 2100 701 5500
VAR BASINP GEOM BASIS MCVARS RHF GEOM HINFO
PROGRAMS * TOTAL HF INT RESTART
CPU TIMES * 1.10 0.67 0.22 0.01
REAL TIME * 1.52 SEC
DISK USED * 0.13 MB
SF USED * 24.17 MB
GA USED * 3.27 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * HESSIAN
*** Long output written to logfile /home/mheger/SerHaAsn_SS/BHL_T/resttest.log ***
Computing numerical hessian using default procedure for command DF-HF-SCF
Using no symmetry in wavefunction calculations
Running default procedure: DF-HF-SCF000
Inconsistent active variables in restart: CX1A CX1
Inconsistent active variables in restart: CY1A CY1
Inconsistent active variables in restart: CZ1A CZ1
Inconsistent active variables in restart: CX2A CX2
Inconsistent active variables in restart: CY2A CY2
Inconsistent active variables in restart: CZ2A CZ2
Inconsistent active variables in restart: CX3A CX3
Inconsistent active variables in restart: CY3A CY3
Inconsistent active variables in restart: CZ3A CZ3
Inconsistent active variables in restart: CX4A CX4
Inconsistent active variables in restart: CY4A CY4
Inconsistent active variables in restart: CZ4A CZ4
Inconsistent active variables in restart: CX5A CX5
Inconsistent active variables in restart: CY5A CY5
Inconsistent active variables in restart: CZ5A CZ5
Inconsistent active variables in restart: CX6A CX6
Inconsistent active variables in restart: CY6A CY6
Inconsistent active variables in restart: CZ6A CZ6
Inconsistent active variables in restart: HX7A HX7
Inconsistent active variables in restart: HY7A HY7
Inconsistent active variables in restart: HZ7A HZ7
Inconsistent active variables in restart: HX8A HX8
Inconsistent active variables in restart: HY8A HY8
Inconsistent active variables in restart: HZ8A HZ8
Inconsistent active variables in restart: OX9A OX9
Inconsistent active variables in restart: OY9A OY9
Inconsistent active variables in restart: OZ9A OZ9
Inconsistent active variables in restart: HX10A HX10
Inconsistent active variables in restart: HY10A HY10
Inconsistent active variables in restart: HZ10A HZ10
Inconsistent active variables in restart: HX11A HX11
Inconsistent active variables in restart: HY11A HY11
Inconsistent active variables in restart: HZ11A HZ11
Inconsistent active variables in restart: HX12A HX12
Inconsistent active variables in restart: HY12A HY12
Inconsistent active variables in restart: HZ12A HZ12
Inconsistent active variables in restart: CX13A CX13
Inconsistent active variables in restart: CY13A CY13
Inconsistent active variables in restart: CZ13A CZ13
Inconsistent active variables in restart: HX14A HX14
Inconsistent active variables in restart: HY14A HY14
Inconsistent active variables in restart: HZ14A HZ14
Inconsistent active variables in restart: HX15A HX15
Inconsistent active variables in restart: HY15A HY15
Inconsistent active variables in restart: HZ15A HZ15
Inconsistent active variables in restart: HX16A HX16
Inconsistent active variables in restart: HY16A HY16
Inconsistent active variables in restart: HZ16A HZ16
Inconsistent zvarsym in restart: CX1A CX1
Inconsistent zvarsym in restart: CY1A CY1
Inconsistent zvarsym in restart: CZ1A CZ1
Inconsistent zvarsym in restart: CX2A CX2
Inconsistent zvarsym in restart: CY2A CY2
Inconsistent zvarsym in restart: CZ2A CZ2
Inconsistent zvarsym in restart: CX3A CX3
Inconsistent zvarsym in restart: CY3A CY3
Inconsistent zvarsym in restart: CZ3A CZ3
Inconsistent zvarsym in restart: CX4A CX4
Inconsistent zvarsym in restart: CY4A CY4
Inconsistent zvarsym in restart: CZ4A CZ4
Inconsistent zvarsym in restart: CX5A CX5
Inconsistent zvarsym in restart: CY5A CY5
Inconsistent zvarsym in restart: CZ5A CZ5
Inconsistent zvarsym in restart: CX6A CX6
Inconsistent zvarsym in restart: CY6A CY6
Inconsistent zvarsym in restart: CZ6A CZ6
Inconsistent zvarsym in restart: HX7A HX7
Inconsistent zvarsym in restart: HY7A HY7
Inconsistent zvarsym in restart: HZ7A HZ7
Inconsistent zvarsym in restart: HX8A HX8
Inconsistent zvarsym in restart: HY8A HY8
Inconsistent zvarsym in restart: HZ8A HZ8
Inconsistent zvarsym in restart: OX9A OX9
Inconsistent zvarsym in restart: OY9A OY9
Inconsistent zvarsym in restart: OZ9A OZ9
Inconsistent zvarsym in restart: HX10A HX10
Inconsistent zvarsym in restart: HY10A HY10
Inconsistent zvarsym in restart: HZ10A HZ10
Inconsistent zvarsym in restart: HX11A HX11
Inconsistent zvarsym in restart: HY11A HY11
Inconsistent zvarsym in restart: HZ11A HZ11
Inconsistent zvarsym in restart: HX12A HX12
Inconsistent zvarsym in restart: HY12A HY12
Inconsistent zvarsym in restart: HZ12A HZ12
Inconsistent zvarsym in restart: CX13A CX13
Inconsistent zvarsym in restart: CY13A CY13
Inconsistent zvarsym in restart: CZ13A CZ13
Inconsistent zvarsym in restart: HX14A HX14
Inconsistent zvarsym in restart: HY14A HY14
Inconsistent zvarsym in restart: HZ14A HZ14
Inconsistent zvarsym in restart: HX15A HX15
Inconsistent zvarsym in restart: HY15A HY15
Inconsistent zvarsym in restart: HZ15A HZ15
Inconsistent zvarsym in restart: HX16A HX16
Inconsistent zvarsym in restart: HY16A HY16
Inconsistent zvarsym in restart: HZ16A HZ16
? Error
? Restart error
? The problem occurs in htask_read
GLOBAL ERROR fehler on processor 0
More information about the Molpro-user
mailing list