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  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

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OVO and core electrons,

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1 month 1 day ago - 1 month 1 day ago #1017 by marcingronowski
Dear MRCC developers and users

I faced "Fatal error in exec ovirt". I reproduced the same error with two different versions of mrcc. My molecule contains 11 core orbitals and 3 valence electrons (each of them has the spin alpha). As long as the number of core orbitals is between 2 and 10, the program works fine. The problem appears, only if I set up core=11. Below, you can found the relevant parts of output and the message from batch system (slurm).

What causes this error and how to avoid it?

Best wishes
Marcin

(...)
Release date: February 9, 2019
(...)
basis=aug-cc-pCVTZ
calc=CCSDT
ovosnorb=70.0
ovirt=OVOS
scftype=ROHF
verbosity=3
rohftype=semicanonical
rest=2
mem=24123MB
mult=4
symm=1
charge=0
core=11
cctol=9

unit=bohr
geom=xyz
3

Li 0.0 0.0 -7.2437263424774
Na 0.0 0.0 1.8952736575226
Na 12.0000 0.0 0.0000


Checking keyword combinations...

Keywords:

active=none
agrid=ld0006-ld0590
basis=aug-cc-pcvtz
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=ccsdt
ccmaxit=50
ccsdalg=disk
ccprog=mrcc
cctol=9
charge=0
cialg=disk
ciguess=off
cmpgrp=auto
core=11
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=xyz
gopt=off
ghost=none
gtol=7
grdens=off
grtol=10
hamilton=dc
iface=none
intalg=auto
itol=13
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=24123mb
molden=on
mulmet=0
mult=4
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=ovos
ovltol=1e-7
ovosnorb=70.0
ptfreq=0.0
popul=off
pressure=100000
qscf=off
qmmm=off
redcost_exc=off
redcost_tddft=off
refdet=none
rest=2
rgrid=log3
rohftype=semicanonical
scfalg=auto
scfdamp=off
scfdiis=on
scfdiis_end=50
scfdiis_start=1
scfdiis_step=1
scfdtol=10
scfext=10
scfiguess=sad
scflshift=off
scfmaxit=50
scftype=rohf
scftol=9
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=off
uncontract=off
unit=bohr
usedisk=2
verbosity=3
wpairtol=0.100000000E-05

************************ 2020-10-23 15:34:10 *************************
Executing integ...

Allocation of 23.6 Gbytes of memory...


Number of atoms: 3
Charge: 0
Number of electrons: 25
Number of core electrons: 22
Spin multiplicity: 4

(.......)
***HARTREE-FOCK ENERGY IN STEP 17 IS -331.1478312368768684 [AU]
======================================================================
ITERATION STEP 18
CPU time [min]: 0.775 Wall time [min]: 0.500

DIIS is running in this iteration step.
RMS of [F,P]: 0.00000000000426
Gap [au]: 0.04958344
RMS of total difference density: 0.00000000006204
RMS of open-shell difference density: 0.00000000006175
ALPHA OCC: 12 2
BETA OCC: 9 2
***HARTREE-FOCK ENERGY IN STEP 18 IS -331.1478312368768684 [AU]
======================================================================

SUCCESS...
THE SCF ITERATION HAS CONVERGED!

A' A"
FINAL ALPHA OCC: 12 2
FINAL BETA OCC: 9 2

***FINAL HARTREE-FOCK ENERGY: -331.1478312368768684 [AU]
***SEMICANONICAL ROHF ENERGY: -331.1478312368765273 [AU]

Orbital energies [au]:
Irrep Alpha Beta
1 A' -40.481308 -40.478641
2 A' -40.481194 -40.478518
3 A' -2.801529 -2.794366
4 A' -2.801466 -2.794286
5 A' -2.484559 -2.470257
6 A' -1.520513 -1.517236
7 A" -1.520505 -1.517234
8 A' -1.520504 -1.517233
9 A' -1.520491 -1.517169
10 A' -1.520450 -1.517129
11 A" -1.520444 -1.517169

12 A' -0.212230 -0.000337
13 A' -0.183140 0.007666
14 A' -0.168780 0.010486

15 A" 0.005552 0.012431
16 A' 0.006280 0.016598
17 A' 0.008975 0.017791
18 A' 0.011129 0.019637
19 A' 0.012690 0.023508
20 A" 0.014902 0.018682
21 A' 0.016576 0.028164
22 A" 0.019647 0.023927
23 A' 0.021597 0.029819
24 A' 0.025719 0.035407
25 A' 0.027427 0.036672
26 A' 0.028982 0.046104
27 A" 0.029285 0.043692
28 A' 0.032736 0.048894
29 A' 0.034524 0.050409
30 A" 0.036671 0.053322
31 A' 0.042257 0.057433
32 A' 0.044057 0.064182
33 A" 0.047273 0.067583
34 A' 0.050905 0.071258
35 A' 0.060336 0.072394
36 A" 0.066849 0.071379
37 A' 0.067980 0.082583
38 A" 0.068587 0.073161
39 A" 0.079760 0.084592
40 A' 0.082275 0.087846
41 A' 0.083782 0.094667
42 A' 0.084556 0.095986
43 A' 0.090431 0.098948
44 A' 0.094264 0.106793
45 A" 0.095458 0.100006
46 A" 0.103970 0.121997
47 A' 0.105105 0.125842
48 A' 0.106958 0.128384
49 A" 0.107714 0.125837
50 A' 0.111829 0.130384
51 A' 0.115334 0.134226
52 A" 0.117004 0.130612
53 A' 0.123934 0.139254
54 A' 0.128728 0.145194
55 A" 0.136225 0.148271
56 A' 0.139704 0.154871
57 A" 0.146117 0.169015
58 A' 0.153271 0.176373
59 A' 0.153912 0.181603
60 A' 0.164267 0.185845
61 A' 0.197503 0.218257
62 A' 0.206775 0.223019
63 A" 0.208572 0.221597
64 A' 0.216984 0.231100
65 A" 0.221162 0.236174
66 A" 0.221860 0.237698
67 A' 0.224012 0.239284
68 A' 0.228077 0.245061
69 A" 0.232629 0.247996
70 A' 0.234881 0.255809
71 A' 0.249233 0.265576
72 A' 0.257248 0.269302
73 A" 0.258653 0.266344
74 A' 0.260733 0.275411
75 A" 0.261279 0.270709
76 A" 0.272674 0.279997
77 A' 0.273162 0.281335
78 A" 0.284597 0.292632
79 A' 0.286012 0.296863
80 A' 0.299515 0.309002
81 A' 0.302433 0.313384
82 A" 0.303398 0.314167
83 A' 0.312032 0.322808
84 A' 0.314424 0.328554
85 A" 0.317221 0.330555
86 A' 0.323519 0.337781
87 A" 0.326415 0.337624
88 A' 0.328912 0.341176
89 A" 0.330859 0.347440
90 A' 0.331630 0.348809
91 A" 0.335406 0.351911
92 A' 0.335883 0.356226
93 A' 0.346103 0.361903
94 A" 0.346742 0.360864
95 A" 0.352936 0.368671
96 A' 0.353752 0.370465
97 A' 0.362712 0.373196
98 A" 0.364241 0.372825
99 A' 0.381977 0.397842
100 A' 0.396328 0.408522
101 A" 0.423815 0.433610
102 A' 0.424318 0.437884
103 A' 0.433463 0.443821
104 A' 0.436231 0.450290
105 A" 0.478932 0.492569
106 A' 0.483983 0.497596
107 A" 0.560081 0.574453
108 A' 0.564592 0.578768
109 A" 0.566366 0.580447
110 A' 0.569741 0.583980
111 A' 0.578738 0.592473
112 A' 0.580471 0.594855
113 A" 0.583406 0.596898
114 A" 0.589274 0.602503
115 A' 0.597008 0.610098
116 A' 0.636326 0.647720
117 A' 0.669360 0.680147
118 A" 0.738689 0.749885
119 A' 0.741821 0.752931
120 A" 0.743915 0.755010
121 A' 0.745730 0.756859
122 A" 0.746387 0.757507
123 A" 0.759231 0.770168
124 A' 0.761359 0.772290
125 A' 0.767933 0.778958
126 A" 0.774775 0.785944
127 A' 0.775421 0.786613
128 A" 0.787467 0.797911
129 A' 0.792789 0.803488
130 A' 0.798393 0.809908
131 A' 0.803719 0.814622
132 A" 0.813943 0.828095
133 A' 0.819490 0.833500
134 A" 0.836013 0.849839
135 A' 0.845263 0.858877
136 A' 0.864548 0.877784
137 A" 0.937866 0.949812
138 A' 0.939133 0.951121
139 A" 0.948264 0.960292
140 A' 0.956522 0.968721
141 A' 0.975487 0.988718
142 A" 0.977681 0.989567
143 A' 0.984660 0.996731
144 A' 1.068379 1.085340
145 A' 1.090614 1.109511
146 A' 1.123879 1.139495
147 A" 1.729004 1.736381
148 A' 1.732938 1.740281
149 A" 1.735180 1.742501
150 A' 1.739085 1.746402
151 A' 1.763891 1.771135
152 A' 1.776044 1.783085
153 A" 3.438787 3.443100
154 A' 3.443719 3.448030
155 A" 3.503960 3.504907
156 A' 3.504688 3.505638
157 A" 3.505019 3.505966
158 A' 3.505251 3.506203
159 A' 3.507531 3.508539
160 A" 3.508372 3.509328
161 A' 3.509426 3.511072
162 A" 3.509647 3.510625
163 A' 3.511322 3.512474
164 A' 3.522433 3.523666
165 A' 3.549661 3.553007
166 A' 3.669935 3.679223
167 A' 4.920209 4.926115
168 A' 4.969927 4.975737
169 A" 8.393005 8.394811
170 A' 8.396220 8.398022
171 A" 8.398421 8.400222
172 A' 8.401229 8.403030
173 A' 8.420905 8.422725
174 A' 8.430517 8.432299
175 A" 12.486642 12.487311
176 A" 12.486691 12.487360
177 A' 12.486697 12.487367
178 A' 12.486716 12.487385
179 A" 12.486743 12.487412
180 A' 12.486931 12.487601
181 A" 12.486938 12.487612
182 A' 12.487026 12.487696
183 A' 12.487148 12.487820
184 A" 12.487230 12.487902
185 A' 12.487300 12.487972
186 A" 12.487308 12.487983
187 A' 12.487545 12.488221
188 A' 12.487686 12.488362
189 A" 14.698297 14.700289
190 A' 14.698681 14.700672
191 A" 14.698857 14.700846
192 A' 14.698951 14.700942
193 A' 14.700387 14.702379
194 A" 14.700745 14.702739
195 A" 14.701402 14.703409
196 A' 14.702171 14.704176
197 A' 14.705891 14.707888
198 A' 14.711625 14.713632
199 A" 14.857104 14.858541
200 A' 14.857388 14.858826
201 A" 14.857994 14.859440
202 A' 14.858588 14.860033
203 A' 14.859535 14.860985
204 A' 15.819842 15.827551
205 A" 18.236638 18.242316
206 A' 18.240220 18.245895
207 A' 18.307004 18.312639
208 A' 25.472011 25.475554
209 A' 25.618917 25.622425

RETURNING FROM SCF ALGORITHM
======================================================================

************************ 2020-10-23 15:35:14 *************************
Executing ovirt...

ovirt, the routine of orbital optimization and integral transformation
Fri Oct 23 15:35:14 CEST 2020
memory = 24123 Mb 3161849856 8 byte word
mrccboot = T
scftype = rohf
localcc = off
core = 11
ovirt = ovos
ccprog = mrcc
dfnbasis = 0
dfbasis_cor =none
lmp2dens = on
dens = 0
verblev = 3
virtual orbitals will be optimized using OVOS
ration of the kept virtuals(%): 70.00
task = 1
epsilon = 0.975000000000000
lmp2= on
localNO = F
localMP2 = F
localMP2_TEST = F
LMP2_shortcut = F
FOCKTR = T
Allocated memory: 24123 Mb
onbasis= 209
UHF calculation!
integral transformation: AOs --- MOs (alpha-alpha)
# of basis functions, # of int. blocks 209 1
100 %
second part
100 %
integral transformation is completed!
integral transformation: AOs
MOs (beta-beta)
# of basis functions, # of int. blocks 209 1
100 %
second part
100 %
integral transformation is completed!
integral transformation: AOs
MOs (alpha-beta)
# of basis functions, # of int. blocks 209 1

Fatal error in exec ovirt.
Program will stop.

************************ 2020-10-23 15:36:14 *************************
Error at the termination of mrcc.
**********************************************************************


forrtl: severe (37): inconsistent record length, unit 88, file /memfs/25399701/tmp.aK1gdW3br3/fort.88
Image PC Routine Line Source
ovirt 0000000000F7860C Unknown Unknown Unknown
ovirt 000000000055CEDE Unknown Unknown Unknown
ovirt 0000000000416331 Unknown Unknown Unknown
ovirt 0000000000400336 Unknown Unknown Unknown
ovirt 0000000001014775 Unknown Unknown Unknown
ovirt 0000000000400229 Unknown Unknown Unknown

Technical information: I use a precompiled version of MRCC as a standalone-program on Linux cluser. I use 4 cores.
Last edit: 1 month 1 day ago by marcingronowski. Reason: add information about version of MRCC

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3 weeks 4 days ago #1018 by kallay
Replied by kallay on topic OVO and core electrons,
Thank you for reporting this. You will find a patch for ovirt in the download area.

Best regards,
Mihaly Kallay

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2 weeks 6 days ago #1019 by marcingronowski
Thank you for the patch. It works.

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