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CC(1)(2)
3 years 3 months ago #806
by Nike
Greetings,
My input file asks for CC(2)(3), but instead I get CC(1)(2) and it results in an error:
What could be causing me to get CC(1)(2) instead of CC(2)(3)?
I originally had the problem when trying to do CC(3)(4) but it's also happening with CC(2)(3).
My input file asks for CC(2)(3), but instead I get CC(1)(2) and it results in an error:
**********************************************************************
MRCC program system
**********************************************************************
Written by
Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu,
Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy,
Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov,
Mate Farkas, Pal D. Mezei, and Bence Hegely
Department of Physical Chemistry and Materials Science
Budapest University of Technology and Economics
Budapest P.O.Box 91, H-1521 Hungary
www.mrcc.hu
Release date: February 9, 2019
************************ 2020-02-17 21:05:07 *************************
Executing minp...
Reading input from MINP...
Input file:
# TITLE
uncontract=off
iface=cfour
calc=CC(2)(3)
mem=60GB
core=frozen
itol=18
scftol=13
cctol=5
ccmaxit=999
scfmaxit=9999
scftype=RHF
rohftype=semicanonical
scfiguess=ao
rest=1
charge=+0
mult=1
symm=1
tprint=0.01
verbosity=5
Checking keyword combinations...
Keywords:
active=none
agrid=ld0006-ld0590
basis=
basis_sm=none
basopt=off
bfbasis=none
bpcompo=0.985
bpcompv=0.98
bpdfo=0.985
bpocc=0.985
bppdo=0.985
bppdv=0.98
bpedo=0.985
bpedv=0.98
calc=cc(2)(3)
ccmaxit=999
ccsdalg=disk
ccprog=mrcc
cctol=5
charge=+0
cialg=disk
ciguess=off
cmpgrp=auto
core=frozen
corembed=off
dboc=off
dendec=cholesky
dens=0
dfalg=lineq
dfbasis_cor=none
dfbasis_scf=none
dfintran=ovirt
dft=off
diag=david
docc=
domrad=10.d0
drpaalg=fit
dual=off
ecp=auto
edisp=off
embed=off
epert=none
eps=0.975
excrad=0.d0
excrad_fin=0.000000000D+00
freq=off
gauss=spher
geom=zmat
gopt=off
ghost=none
gtol=7
grdens=off
grtol=10
hamilton=dc
iface=cfour
intalg=auto
itol=18
laptol=1.d-2
lccoporder=trffirst
lcorthr=normal
lccrest=off
lmp2dens=on
lnoepso=0.d0
lnoepsv=1e-6
localcc=off
localcorrsymm=off
locintrf=disk
mact=
maxact=off
maxdim=100
maxex=0
mcscfiguess=hf
mem=60gb
molden=on
mulmet=0
mult=1
nacto=0
nactv=0
naf_cor=off
naf_scf=off
nafalg=albe
naftyp=
nchol=auto
ndeps=1e-3
nstate=1
nsing=0
ntrip=0
occ=
optalg=
optmaxit=50
optetol=1e-6
optgtol=1e-4
optstol=1e-3
orblocc=off
orbloco=off
orblocv=off
orblocguess=cholesky
osveps=1e-3
ovirt=off
ovltol=1e-7
ovosnorb=80.0
ptfreq=0.0
popul=off
pressure=100000
qscf=off
qmmm=off
redcost_exc=off
redcost_tddft=off
refdet=none
rest=1
rgrid=log3
rohftype=semicanonical
scfalg=auto
scfdamp=off
scfdiis=on
scfdiis_end=9999
scfdiis_start=1
scfdiis_step=1
scfdtol=14
scfext=10
scfiguess=ao
scflshift=off
scfmaxit=9999
scftype=rhf
scftol=13
scspe=1.d0
scsps=1.2d0
scspt=0.33333333333333
scspv=1.d0
spairtol=1e-4
symm=1
talg=occ
temp=298.15
test=off
tprint=0.01
uncontract=off
unit=angs
usedisk=2
verbosity=5
wpairtol=0.100000000E-05
************************ 2020-02-17 21:05:14 *************************
Executing goldstone...
Generation of CC equations in terms of H and T...
Generation of antisymmetrized Goldstone diagrams...
Number of diagrams in T^1 equations: 14
Number of diagrams in T^2 equations: 3
Translation of diagrams to factorized equations...
Optimizing intermediate calculation...
Number of floating-point operations per iteration step: 4.8495E+04
Probable CPU time per iteration step (hours): 0.00
Required memory (Mbytes): 1028.2
Number of intermediates: 27
Number of intermediates to be stored: 12
Length of intermediate file (Mbytes): 15.9
************************ 2020-02-17 21:05:15 *************************
Executing xmrcc...
**********************************************************************
CC(1)(2) calculation
Allocation of1028.2 Mbytes of memory...
Number of spinorbitals: 108
Number of alpha electrons: 1
Number of beta electrons: 1
Spin multiplicity: 1
z-component of spin: 0.0
Spatial symmetry: 1
Convergence criterion: 1.0E-05
Construction of occupation graphs...
Number of 0 -fold excitations: 1
Number of 1 -fold excitations: 22
Total number of configurations: 23
Calculation of coupling coefficients...
Length of intermediate file (Mbytes): 12.4
======================================================================
Spin case 1 Alpha: 1 Beta: 1
Number of excitations: 427
Number of 2 -fold excitations: 427
Memory requirements /Mbyte/:
Minimal Optimal
Real*8: 1.2236 64.8993
Integer: 3.3232
Total: 4.5468 68.2225
************************ 2020-02-17 21:05:15 *************************
Executing mrcc...
**********************************************************************
CCSD(2) calculation
OpenMP parallel version is running.
Number of CPUs: 8
Allocation of 64.9 Mbytes of memory...
Number of spinorbitals: 108
Number of alpha electrons: 1
Number of beta electrons: 1
Spin multiplicity: 1
z-component of spin: 0.0
Spatial symmetry: 1
Convergence criterion: 1.0E-05
Construction of occupation graphs...
Number of 0-fold excitations: 1
Number of 1-fold excitations: 22
Total number of determinants: 23
Calculation of coupling coefficients...
Initial cluster amplitudes are read from unit 16.
Length of intermediate file (Mbytes): 12.4
Reading integral list from unit 55...
Sorting integrals...
Energy of reference determinant [au]: -323.702849532962
Calculation of MP denominators...
Starting CC iteration...
======================================================================
Fatal error in exec mrcc.
Program will stop.
************************ 2020-02-17 21:05:20 *************************
Error at the termination of mrcc.
**********************************************************************What could be causing me to get CC(1)(2) instead of CC(2)(3)?
I originally had the problem when trying to do CC(3)(4) but it's also happening with CC(2)(3).
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3 years 3 months ago #808
by Nike
Thank you.
The fort.55 is not complete, it should end in 0 0 0 0 but ends somewhere in the middle:
The xintprc and xint routines of cfour seem to have run smoothly though:
So everything does look normal.
In order to debug further, I'm at a bit of a disadvantage since I didn't write the CFOUR->MRCC interface and don't know what exactly I'm reading in the output file.
Does the above output provide any hint as to why xintprc and xint ended in CFOUR without finishing writing fort.55 ?
With best wishes!
Nike
The fort.55 is not complete, it should end in 0 0 0 0 but ends somewhere in the middle:
tail fort.55
42 33 7
26 34 53
16 22 49
43 8 35
23 17 44
50 9 36
10 37 11
27 38 54
18 24 45
51 39 12The xintprc and xint routines of cfour seem to have run smoothly though:
MBPT(3) (1) 8339921 194687
DQ-MBPT(4) (2) 9839927 236165
SDQ-MBPT(4) (3) 10064647 243040
CCD per iteration (5) 9390487 223807
QCISD per iteration (6) 9766893 235500
CCSD per iteration (7) 10233240 250449
------------------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.27 seconds.
--executable xintprc finished with status 0 in 0.32 seconds (walltime).
--invoking executable--
/home/nike/cfour_v2.1_24_08_2019_emailFromDevin/bin/xint
@GETMEM-I, Allocated 11444 MB of main memory.
2 0 1
0 0 0
0 0 0
0 1 0
0 0 0
0 0 0
sort:
eval: -0.166199013203006 4.921741447634882E-002 9.553329666823283E-002
0.218385032008543 0.266006893460321 0.370694415745663
1.23224812344895 1.26935924895014 1.57431431438751
3.87261226674140 6.18780388079290 6.21820294830201
3.738206872342199E-002 0.221558242492293 0.287997278278761
1.26183928186207 1.47035554282482 6.20122536440340
3.738206872342231E-002 0.221558242492296 0.287997278278761
1.26183928186207 1.47035554282481 6.20122536440341
0.266006893460322 1.23224812344896 6.18780388079291
5.152602552567306E-003 8.741472255764839E-002 0.143716664717489
0.314207043507596 0.326560490087732 0.616929947986876
1.24912817143989 1.28590448638674 1.57432100441973
4.12503644375498 6.19520424532052 6.21110335675755
7.492401550607138E-002 0.264072876495598 0.428132762746297
1.26216941356822 1.49424564336634 6.20216811579341
7.492401550607111E-002 0.264072876495600 0.428132762746296
1.26216941356822 1.49424564336634 6.20216811579341
0.326560490087725 1.24912817143989 6.19520424532054
iordera: 1 2 3
4 5 6
7 8 9
10 11 12
13 14 15
16 17 18
19 20 21
22 23 24
25 26 27
28 29 30
31 32 33
34 35 36
37 38 39
40 41 42
43 44 45
46 47 48
49 50 51
52 53 54
iorderb: 1 2 3
4 5 6
7 8 9
10 11 12
13 14 15
16 17 18
19 20 21
22 23 24
25 26 27
28 29 30
31 32 33
34 35 36
37 38 39
40 41 42
43 44 45
46 47 48
49 50 51
52 53 54
iord1: 1 28 13
19 2 46
40 29 3
30 4 14
20 41 47
5 25 15
21 31 52
32 6 48
42 33 7
26 34 53
16 22 49
43 8 35
23 17 44
50 9 36
10 37 11
27 38 54
18 24 45
51 39 12
iord2: 1 28 13
19 2 46
40 29 3
30 4 14
20 41 47
5 25 15
21 31 52
32 6 48
42 33 7
26 34 53
16 22 49
43 8 35
23 17 44
50 9 36
10 37 11
27 38 54
18 24 45
51 39 12
iordera 1 5 9
11 16 23
27 35 41
43 45 54
3 12 18
31 38 49
4 13 19
32 37 50
17 28 46
2 8 10
20 22 26
29 36 42
44 47 53
7 14 25
34 39 51
6 15 24
33 40 52
21 30 48
iorderb 1 5 9
11 16 23
27 35 41
43 45 54
3 12 18
31 38 49
4 13 19
32 37 50
17 28 46
2 8 10
20 22 26
29 36 42
44 47 53
7 14 25
34 39 51
6 15 24
33 40 52
21 30 48
integrals
list 13 1 1
1
list 13 0 0
0
list 13 0 0
0
list 13 0 0
0
list 13 0 0
0
list 13 0 0
0
list 13 0 0
0
list 13 0 0
0
list 10 11 11
1
list 10 0 6
0
list 10 0 6
0
list 10 0 3
0
list 10 0 12
0
list 10 0 6
list 10 0 6
0
list 10 0 3
0
list 16 427 1
427
list 16 0 0
348
list 16 0 0
348
list 16 0 0
282
list 16 0 0
426
list 16 0 0
348
list 16 0 0
348
list 16 0 0
282
list 25 121 11
11
list 25 36 6
6
list 25 36 6
6
list 25 9 3
3
list 25 144 12
12
list 25 36 6
6
list 25 36 6
6
list 25 9 3
3
list 30 4697 11
427
list 30 2088 6
348
list 30 2088 6
348
list 30 846 3
282
list 30 5112 12
426
list 30 2088 6
348
list 30 2088 6
348
list 30 846 3
282
list 233 182329 427
427
list 233 121104 348
348
list 233 121104 348
348
list 233 79524 282
282
list 233 181476 426
426
list 233 121104 348
348
list 233 121104 348
348
list 233 79524 282
282
5973820175995 5973820175996 5973820176423
5973820176434 5973820176435 5973820176489
5973820176543
5973820175995 0 0
[ 1] -0.3695653
5973820175995 0 0
[ 1] -0.3695653
scf energy -323.702849532961 20.7986599425627
5973820175995 5973820175995 5973820175995
[ 1] -0.3695653
escf- ... -323.167085243128
escf- ... -0.739130553259825 0.203366263426906
iordera 1 5 9
11 16 23
27 35 41
43 45 54
3 12 18
31 38 49
4 13 19
32 37 50
17 28 46
2 8 10
20 22 26
29 36 42
44 47 53
7 14 25
34 39 51
6 15 24
33 40 52
21 30 48
iorderb 1 5 9
11 16 23
27 35 41
43 45 54
3 12 18
31 38 49
4 13 19
32 37 50
17 28 46
2 8 10
20 22 26
29 36 42
44 47 53
7 14 25
34 39 51
6 15 24
33 40 52
21 30 48
@CHECKOUT-I, Total execution time (CPU/WALL): 1.25/ 1.28 seconds.
--executable xint finished with status 0 in 1.35 seconds (walltime).
--invoking executable--
/home/nike/MRCC/dmrcc
**********************************************************************
MRCC program system
**********************************************************************
Written by
Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu,
David Mester, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
Klara Petrov, Mate Farkas, and Bence HegelySo everything does look normal.
In order to debug further, I'm at a bit of a disadvantage since I didn't write the CFOUR->MRCC interface and don't know what exactly I'm reading in the output file.
Does the above output provide any hint as to why xintprc and xint ended in CFOUR without finishing writing fort.55 ?
With best wishes!
Nike
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