Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Pages: 1
#1 2022-09-26 19:22:35
- jamesagreen
- Member
- Registered: 2022-09-26
- Posts: 1
[SOLVED] SCF PCM Error
Hi all,
I am attempting to run an SCF calculation with PCM (Acetonitrile) with OpenMolcas v22.06, but it keeps crashing immediately upon entering the scf routine and I am not sure why. The same calculation in gas phase works fine, and I have run all the "problem based tutorial" test calculations from a previous molcas 8 installation which include solvent (CASPT2.excited_solvent.acrolein.input, CASPT2.energy_solvent.CH4.input and DFT.energy_solvent.CH4.input) and these also work fine.
Here is my input:
&GATEWAY
COORD
46
C -2.79105500 -0.83356600 -0.00697500
C -2.11670200 0.39018500 0.01163600
C -2.87942300 1.59258600 0.02281000
C -4.28222700 1.53946900 0.01409700
C -4.92824400 0.31475700 -0.00509200
C -4.17502800 -0.85883300 -0.01514700
C -0.66692400 0.49121600 0.01513100
C 0.21025100 -0.54216200 0.03402000
C 1.63167300 -0.36649800 0.02572300
C 2.43231700 0.93029200 -0.02914200
C 3.84429200 0.39125700 -0.02333400
C 3.80927300 -0.99728600 0.02404700
N 2.44691100 -1.40516500 0.05662400
C 5.06417700 1.05142000 -0.05912300
C 6.23326200 0.28629200 -0.04821600
C 6.17672000 -1.10969200 -0.00364500
C 4.95419600 -1.78264500 0.03321800
C 2.18886000 1.80290700 1.21933800
C 2.16341800 1.69984400 -1.33892500
C 2.02758000 -2.80317300 0.10893500
O -2.17976900 2.72811400 0.04244000
C -2.86732400 3.97739000 0.05339900
N -4.86124000 -2.15022000 -0.03772500
O -6.07935400 -2.14623500 -0.04798300
O -4.17831800 -3.15967900 -0.04504500
H 4.92208200 -2.87081600 0.06499500
H 7.10083200 -1.68842000 0.00211200
H 7.20309700 0.78436000 -0.07600400
H 5.11411600 2.14062500 -0.09563100
H 2.91184200 -3.43734100 0.20236000
H 1.38418400 -2.96529100 0.98159200
H 1.49200300 -3.06568300 -0.81180000
H 1.17372000 2.21974600 1.23919900
H 2.35107300 1.22601000 2.14073300
H 2.89820000 2.64223300 1.20732200
H 1.14245900 2.10097900 -1.37655700
H 2.86313200 2.54468800 -1.40276800
H 2.32039600 1.05399700 -2.21437000
H -0.15627200 -1.56805400 0.05314500
H -0.29403700 1.51311700 0.00129500
H -4.87599700 2.45069100 0.02201600
H -6.01531100 0.25895100 -0.01287400
H -2.25116200 -1.77863200 -0.01837100
H -2.08426600 4.74155800 0.06702800
H -3.48239900 4.09333700 -0.85106700
H -3.49241100 4.07148000 0.95355600
basis = cc-pVDZ
group = nosym
RF-Input
PCM-model
solvent= acetonitrile
End of RF-input
RICD
&SEWARD
&SCF
charge=1And here is the .log file
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: 22.06
OPENMOLCASO
OPE tag: 85-g4b62d07b6
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <http://www.gnu.org/licenses/>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.23 *
* build d53e6f8e18683222a6e02cb84ce98eb3 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
Host name: nibbler (Linux)
C Compiler ID: GNU
C flags: -std=gnu99 -fopenmp
Fortran Compiler ID: GNU
Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fopenmp
Definitions: _MOLCAS_;_I8_;_LINUX_
Parallel: OFF (GA=ON)
---------------------------------------------------------------------------------------
|
| Project: mc-ttt-acn-SCF
| Submitted from: /home/jgreen/merocyanine/cas/s0_opt/acn/molcas/CAS-mc-ttt-acn_s0opt
| Scratch area: /lscratch/7738594
| Save outputs to: /home/jgreen/merocyanine/cas/s0_opt/acn/molcas/CAS-mc-ttt-acn_s0opt
| Molcas: /usr/local/OpenMolcas-v22.06-openmp
|
| Scratch area is empty
|
| MOLCAS_DRIVER = /usr/local/OpenMolcas-v22.06-openmp/pymolcas
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /scratch/hegger/OpenMolcas
| MOLCAS_STRUCTURE = 0
|
---------------------------------------------------------------------------------------
++ --------- Input file ---------
&GATEWAY
COORD
46
C -2.79105500 -0.83356600 -0.00697500
C -2.11670200 0.39018500 0.01163600
C -2.87942300 1.59258600 0.02281000
C -4.28222700 1.53946900 0.01409700
C -4.92824400 0.31475700 -0.00509200
C -4.17502800 -0.85883300 -0.01514700
C -0.66692400 0.49121600 0.01513100
C 0.21025100 -0.54216200 0.03402000
C 1.63167300 -0.36649800 0.02572300
C 2.43231700 0.93029200 -0.02914200
C 3.84429200 0.39125700 -0.02333400
C 3.80927300 -0.99728600 0.02404700
N 2.44691100 -1.40516500 0.05662400
C 5.06417700 1.05142000 -0.05912300
C 6.23326200 0.28629200 -0.04821600
C 6.17672000 -1.10969200 -0.00364500
C 4.95419600 -1.78264500 0.03321800
C 2.18886000 1.80290700 1.21933800
C 2.16341800 1.69984400 -1.33892500
C 2.02758000 -2.80317300 0.10893500
O -2.17976900 2.72811400 0.04244000
C -2.86732400 3.97739000 0.05339900
N -4.86124000 -2.15022000 -0.03772500
O -6.07935400 -2.14623500 -0.04798300
O -4.17831800 -3.15967900 -0.04504500
H 4.92208200 -2.87081600 0.06499500
H 7.10083200 -1.68842000 0.00211200
H 7.20309700 0.78436000 -0.07600400
H 5.11411600 2.14062500 -0.09563100
H 2.91184200 -3.43734100 0.20236000
H 1.38418400 -2.96529100 0.98159200
H 1.49200300 -3.06568300 -0.81180000
H 1.17372000 2.21974600 1.23919900
H 2.35107300 1.22601000 2.14073300
H 2.89820000 2.64223300 1.20732200
H 1.14245900 2.10097900 -1.37655700
H 2.86313200 2.54468800 -1.40276800
H 2.32039600 1.05399700 -2.21437000
H -0.15627200 -1.56805400 0.05314500
H -0.29403700 1.51311700 0.00129500
H -4.87599700 2.45069100 0.02201600
H -6.01531100 0.25895100 -0.01287400
H -2.25116200 -1.77863200 -0.01837100
H -2.08426600 4.74155800 0.06702800
H -3.48239900 4.09333700 -0.85106700
H -3.49241100 4.07148000 0.95355600
basis = cc-pVDZ
group = nosym
RF-Input
PCM-model
solvent= acetonitrile
End of RF-input
RICD
&SEWARD
&SCF
charge=1
-- ----------------------------------
--- Start Module: gateway at Mon Sep 26 20:06:21 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 10 GB of memory, 1 thread
pid: 25909
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Symmetry information:
---------------------
Character Table for C1
E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--
++ Basis set information:
----------------------
Basis set label: C.CC-PVDZ.........
Electronic valence basis set:
------------------
Associated Effective Charge 6.000000 au
Associated Actual Charge 6.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 9 3 X
p 4 2 X
d 1 1 X
Basis set label: N.CC-PVDZ.........
Electronic valence basis set:
------------------
Associated Effective Charge 7.000000 au
Associated Actual Charge 7.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 9 3 X
p 4 2 X
d 1 1 X
Basis set label: C.CC-PVDZ.........
Electronic valence basis set:
------------------
Associated Effective Charge 6.000000 au
Associated Actual Charge 6.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 9 3 X
p 4 2 X
d 1 1 X
Basis set label: O.CC-PVDZ.........
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 9 3 X
p 4 2 X
d 1 1 X
Basis set label: C.CC-PVDZ.........
Electronic valence basis set:
------------------
Associated Effective Charge 6.000000 au
Associated Actual Charge 6.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 9 3 X
p 4 2 X
d 1 1 X
Basis set label: N.CC-PVDZ.........
Electronic valence basis set:
------------------
Associated Effective Charge 7.000000 au
Associated Actual Charge 7.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 9 3 X
p 4 2 X
d 1 1 X
Basis set label: O.CC-PVDZ.........
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 9 3 X
p 4 2 X
d 1 1 X
Basis set label: H.CC-PVDZ.........
Electronic valence basis set:
------------------
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 4 2 X
p 1 1 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 C1 -5.274330 -1.575211 -0.013181 -2.791055 -0.833566 -0.006975
2 C2 -3.999987 0.737343 0.021989 -2.116702 0.390185 0.011636
3 C3 -5.441321 3.009551 0.043105 -2.879423 1.592586 0.022810
4 C4 -8.092236 2.909175 0.026639 -4.282227 1.539469 0.014097
5 C5 -9.313031 0.594805 -0.009622 -4.928244 0.314757 -0.005092
6 C6 -7.889659 -1.622959 -0.028624 -4.175028 -0.858833 -0.015147
7 C7 -1.260304 0.928264 0.028593 -0.666924 0.491216 0.015131
8 C8 0.397317 -1.024538 0.064288 0.210251 -0.542162 0.034020
9 C9 3.083415 -0.692581 0.048609 1.631673 -0.366498 0.025723
10 C10 4.596413 1.757997 -0.055070 2.432317 0.930292 -0.029142
11 C11 7.264659 0.739369 -0.044095 3.844292 0.391257 -0.023334
12 C12 7.198483 -1.884597 0.045442 3.809273 -0.997286 0.024047
13 N13 4.623992 -2.655377 0.107004 2.446911 -1.405165 0.056624
14 C14 9.569908 1.986896 -0.111726 5.064177 1.051420 -0.059123
15 C15 11.779158 0.541013 -0.091115 6.233262 0.286292 -0.048216
16 C16 11.672309 -2.097014 -0.006888 6.176720 -1.109692 -0.003645
17 C17 9.362074 -3.368711 0.062773 4.954196 -1.782645 0.033218
18 C18 4.136346 3.407000 2.304215 2.188860 1.802907 1.219338
19 C19 4.088268 3.212240 -2.530202 2.163418 1.699844 -1.338925
20 C20 3.831571 -5.297229 0.205857 2.027580 -2.803173 0.108935
21 O21 -4.119166 5.155388 0.080200 -2.179769 2.728114 0.042440
22 C22 -5.418457 7.516178 0.100909 -2.867324 3.977390 0.053399
23 N23 -9.186412 -4.063327 -0.071290 -4.861240 -2.150220 -0.037725
24 O24 -11.488314 -4.055796 -0.090675 -6.079354 -2.146235 -0.047983
25 O25 -7.895877 -5.970928 -0.085123 -4.178318 -3.159679 -0.045045
26 H26 9.301387 -5.425056 0.122823 4.922082 -2.870816 0.064995
27 H27 13.418628 -3.190651 0.003991 7.100832 -1.688420 0.002112
28 H28 13.611881 1.482226 -0.143627 7.203097 0.784360 -0.076004
29 H29 9.664279 4.045195 -0.180716 5.114116 2.140625 -0.095631
30 H30 5.502584 -6.495633 0.382405 2.911842 -3.437341 0.202360
31 H31 2.615729 -5.603588 1.854940 1.384184 -2.965291 0.981592
32 H32 2.819477 -5.793301 -1.534080 1.492003 -3.065683 -0.811800
33 H33 2.218009 4.194712 2.341747 1.173720 2.219746 1.239199
34 H34 4.442884 2.316823 4.045399 2.351073 1.226010 2.140733
35 H35 5.476804 4.993097 2.281508 2.898200 2.642233 1.207322
36 H36 2.158935 3.970275 -2.601316 1.142459 2.100979 -1.376557
37 H37 5.410535 4.808763 -2.650847 2.863132 2.544688 -1.402768
38 H38 4.384913 1.991766 -4.184553 2.320396 1.053997 -2.214370
39 H39 -0.295311 -2.963193 0.100429 -0.156272 -1.568054 0.053145
40 H40 -0.555649 2.859377 0.002447 -0.294037 1.513117 0.001295
41 H41 -9.214299 4.631135 0.041604 -4.875997 2.450691 0.022016
42 H42 -11.367290 0.489346 -0.024328 -6.015311 0.258951 -0.012874
43 H43 -4.254080 -3.361127 -0.034716 -2.251162 -1.778632 -0.018371
44 H44 -3.938692 8.960246 0.126665 -2.084266 4.741558 0.067028
45 H45 -6.580780 7.735286 -1.608284 -3.482399 4.093337 -0.851067
46 H46 -6.599700 7.693982 1.801960 -3.492411 4.071480 0.953556
*************************************************
**** InterNuclear Distances / Bohr, Angstrom ****
*************************************************
Atom centers Bohr Angstrom
41 H41 4 C4 2.055333 1.087636
40 H40 7 C7 2.055826 1.087896
43 H43 1 C1 2.056908 1.088469
42 H42 5 C5 2.057017 1.088526
26 H26 17 C17 2.058117 1.089108
39 H39 8 C8 2.058986 1.089568
27 H27 16 C16 2.060531 1.090386
28 H28 15 C15 2.060949 1.090607
29 H29 14 C14 2.061616 1.090960
30 H30 20 C20 2.063886 1.092161
44 H44 22 C22 2.067777 1.094220
31 H31 20 C20 2.071618 1.096253
32 H32 20 C20 2.073114 1.097045
33 H33 18 C18 2.074105 1.097569
36 H36 19 C19
37 H37 19 C19 2.076496 1.098834
35 H35 18 C18 2.076787 1.098989
34 H34 18 C18 2.077059 1.099132
38 H38 19 C19 2.077121 1.099165
45 H45 22 C22 2.078544 1.099918
46 H46 22 C22 2.078586 1.099941
24 O24 23 N23 2.301996 1.218164
25 O25 23 N23 2.303175 1.218788
13 N13 9 C9 2.495868 1.320756
21 O21 3 C3 2.520731 1.333913
8 C8 7 C7 2.561721 1.355604
6 C6 1 C1 2.615811 1.384228
5 C5 4 C4 2.616862 1.384784
14 C14 11 C11 2.622035 1.387521
17 C17 12 C12 2.623741 1.388424
12 C12 11 C11 2.626327 1.389792
6 C6 5 C5 2.635303 1.394543
17 C17 16 C16 2.638040 1.395991
15 C15 14 C14 2.640414 1.397247
2 C2 1 C1 2.640661 1.397378
16 C16 15 C15 2.641534 1.397839
4 C4 3 C3 2.652866 1.403836
13 N13 12 C12 2.688103 1.422483
3 C3 2 C2 2.690877 1.423951
22 C22 21 O21 2.694794 1.426023
9 C9 8 C8 2.706578 1.432259
7 C7 2 C2 2.746336 1.453298
20 C20 13 N13 2.759907 1.460480
23 N23 6 C6 2.763835 1.462558
11 C11 10 C10 2.856092 1.511379
10 C10 9 C9 2.881882 1.525026
18 C18 10 C10 2.914979 1.542540
19 C19 10 C10 2.915357 1.542741
35 H35 33 H33 3.355710 1.775765
37 H37 36 H36 3.358336 1.777155
31 H31 30 H30 3.361255 1.778700
38 H38 37 H37 3.367437 1.781971
35 H35 34 H34 3.367899 1.782215
32 H32 30 H30 3.371238 1.783982
38 H38 36 H36 3.372850 1.784835
34 H34 33 H33 3.373272 1.785059
46 H46 44 H44 3.389838 1.793825
45 H45 44 H44 3.389868 1.793841
32 H32 31 H31 3.400435 1.799433
46 H46 45 H45 3.410546 1.804783
44 H44 21 O21 3.809419 2.015858
40 H40 33 H33 3.866345 2.045982
40 H40 36 H36 3.922071 2.075471
46 H46 21 O21 3.944865 2.087533
45 H45 21 O21 3.945427 2.087830
30 H30 13 N13 3.949093 2.089770
30 H30 26 H26 3.955303 2.093056
31 H31 13 N13 3.972449 2.102129
32 H32 13 N13 3.974418 2.103171
43 H43 39 H39 3.981013 2.106661
40 H40 8 C8 3.999595 2.116495
39 H39 7 C7 4.009963 2.121981
43 H43 6 C6 4.029728 2.132440
41 H41 5 C5 4.037863 2.136745
40 H40 2 C2 4.045599 2.140839
27 H27 17 C17 4.060886 2.148928
42 H42 6 C6 4.068878 2.153158
25 O25 24 O24 4.071040 2.154302
39 H39 9 C9 4.071137 2.154353
42 H42 4 C4 4.072364 2.155002
28 H28 16 C16 4.073278 2.155486
28 H28 14 C14 4.073482 2.155594
27 H27 15 C15 4.077037 2.157475
35 H35 10 C10 4.086631 2.162552
29 H29 11 C11 4.087215 2.162861
37 H37 10 C10 4.087545 2.163036
26 H26 16 C16 4.088271 2.163420
29 H29 15 C15 4.093902 2.166400
41 H41 3 C3 4.106689 2.173166
43 H43 2 C2 4.106731 2.173188
26 H26 12 C12 4.118621 2.179481
34 H34 10 C10 4.141221 2.191440
38 H38 10 C10 4.141498 2.191586
36 H36 10 C10 4.161591 2.202219
33 H33 10 C10 4.164026 2.203508
40 H40 21 O21 4.239855 2.243635
12 C12 9 C9 4.284238 2.267121
13 N13 11 C11 4.303516 2.277323
39 H39 31 H31 4.303969 2.277562
24 O24 6 C6 4.344291 2.298900
25 O25 6 C6 4.348340 2.301043
45 H45 41 H41 4.392414 2.324366
46 H46 41 H41 4.394998 2.325733
13 N13 10 C10 4.416435 2.337077
21 O21 2 C2 4.420036 2.338982
11 C11 9 C9 4.420619 2.339291
12 C12 10 C10 4.477652 2.369471
16 C16 12 C12 4.479172 2.370276
43 H43 25 O25 4.480657 2.371061
22 C22 3 C3 4.507055 2.385031
39 H39 32 H32 4.514758 2.389107
15 C15 11 C11 4.519099 2.391404
13 N13 8 C8 4.530590 2.397485
6 C6 4 C4 4.536996 2.400875
14 C14 12 C12 4.542776 2.403934
42 H42 24 O24 4.547238 2.406295
6 C6 2 C2 4.550070 2.407793
5 C5 3 C3 4.563324 2.414807
21 O21 4 C4 4.564387 2.415370
5 C5 1 C1 4.584768 2.426155
3 C3 1 C1 4.588148 2.427943
16 C16 14 C14 4.594497 2.431303
17 C17 15 C15 4.599122 2.433751
17 C17 11 C11 4.613771 2.441503
4 C4 2 C2 4.632859 2.451603
9 C9 7 C7 4.636317 2.453433
23 N23 1 C1 4.636646 2.453607
23 N23 5 C5 4.660260 2.466103
20 C20 9 C9 4.667682 2.470031
42 H42 41 H41 4.668418 2.470421
7 C7 3 C3 4.670425 2.471483
28 H28 27 H27 4.679200 2.476126
27 H27 26 H26 4.685974 2.479711
29 H29 28 H28 4.706777 2.490719
7 C7 1 C1 4.730913 2.503491
19 C19 11 C11 4.731309 2.503701
18 C18 11 C11 4.734676 2.505483
8 C8 2 C2 4.737330 2.506887
39 H39 20 C20 4.742362 2.509550
41 H41 22 C22 4.768166 2.523205
19 C19 9 C9 4.786190 2.532743
17 C17 13 N13 4.791683 2.535649
18 C18 9 C9 4.796143 2.538009
20 C20 12 C12 4.796653 2.538280
19 C19 18 C18 4.838577 2.560465
40 H40 3 C3 4.888148 2.586697
30 H30 12 C12 4.924558 2.605964
39 H39 13 N13 4.928928 2.608277
37 H37 35 H35 4.936243 2.612148
36 H36 33 H33 4.948508 2.618637
35 H35 29 H29 4.949344 2.619080
30 H30 17 C17 4.977496 2.633978
37 H37 29 H29 4.977842 2.634161
14 C14 10 C10 4.979082 2.634816
43 H43 23 N23 4.982201 2.636467
10 C10 8 C8 5.038765 2.666400
42 H42 23 N23 5.048294 2.671442
40 H40 9 C9 5.085403 2.691079
21 O21 7 C7 5.103366 2.700585
25 O25 1 C1 5.118594 2.708644
41 H41 21 O21 5.122178 2.710540
45 H45 3 C3 5.134006 2.716799
24 O24 5 C5 5.134833 2.717237
46 H46 3 C3 5.136079 2.717896
35 H35 11 C11 5.167113 2.734318
39 H39 1 C1 5.170109 2.735904
37 H37 11 C11 5.176187 2.739120
38 H38 9 C9 5.178733 2.740467
34 H34 9 C9 5.184496 2.743517
15 C15 12 C12 5.185058 2.743814
38 H38 11 C11 5.196617 2.749931
43 H43 8 C8 5.206241 2.755024
34 H34 11 C11 5.212939 2.758569
43 H43 7 C7 5.231212 2.768238
39 H39 2 C2 5.236863 2.771229
6 C6 3 C3 5.240197 2.772993
16 C16 11 C11 5.241548 2.773708
31 H31 9 C9 5.253527 2.780047
40 H40 18 C18 5.254793 2.780717
40 H40 10 C10 5.268785 2.788121
36 H36 7 C7 5.278394 2.793206
4 C4 1 C1 5.296405 2.802737
40 H40 19 C19 5.301395 2.805377
33 H33 7 C7 5.302737 2.806088
37 H37 18 C18 5.304822 2.807191
33 H33 19 C19 5.310273 2.810075
45 H45 4 C4 5.314962 2.812557
5 C5 2 C2 5.315050 2.812603
35 H35 19 C19 5.315264 2.812717
46 H46 4 C4 5.317312 2.813800
36 H36 18 C18 5.318991 2.814689
22 C22 4 C4 5.327203 2.819034
32 H32 9 C9 5.347141 2.829585
17 C17 14 C14 5.362478 2.837701
31 H31 8 C8 5.394023 2.854394
26 H26 13 N13 5.435936 2.876573
36 H36 9 C9 5.442333 2.879959
33 H33 9 C9 5.467453 2.893251
26 H26 20 C20 5.471940 2.895626
20 C20 8 C8 5.483615 2.901804
29 H29 10 C10 5.561504 2.943021
32 H32 8 C8 5.582360 2.954058
35 H35 14 C14 5.614117 2.970863
37 H37 14 C14 5.631203 2.979904
--
Nuclear Potential Energy 2086.65056194 au
--- Stop Module: gateway at Mon Sep 26 20:06:22 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: mc-ttt-acn-SCF.RICDLib xmldump
saved to directory /home/jgreen/merocyanine/cas/s0_opt/acn/molcas/CAS-mc-ttt-acn_s0opt
--- Start Module: seward at Mon Sep 26 20:06:22 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 10 GB of memory, 1 thread
pid: 25912
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Reaction Field integrals (PCM)
Orbital angular momentum around (-0.1122 -0.0804 -0.0004 )
Velocity quadrupole around (-0.1122 -0.0804 -0.0004 )
RI decomposed two-electron repulsion integrals stored Cholesky style
- acCD auxiliary basis
- CD Threshold: 0.10E-03
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Nuclear Potential Energy 2086.65056194 au
Basis set specifications :
Symmetry species a
Basis functions 455
Input file to MOLDEN was generated!
--- Stop Module: seward at Mon Sep 26 20:07:22 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: mc-ttt-acn-SCF.GssOrb mc-ttt-acn-SCF.guessorb.molden xmldump
saved to directory /home/jgreen/merocyanine/cas/s0_opt/acn/molcas/CAS-mc-ttt-acn_s0opt
--- Module seward spent 59 seconds ---
*** symbolic link created: INPORB -> mc-ttt-acn-SCF.GssOrb
--- Start Module: scf at Mon Sep 26 20:07:22 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 10 GB of memory, 1 thread
pid: 25923
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Input section:
--------------
Header of the integral files:
Integrals generated by Gateway/Seward, Mon Sep 26 20:06:22 2022
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 C1 -2.79105500 -0.83356600 -0.00697500
2 C2 -2.11670200 0.39018500 0.01163600
3 C3 -2.87942300 1.59258600 0.02281000
4 C4 -4.28222700 1.53946900 0.01409700
5 C5 -4.92824400 0.31475700 -0.00509200
6 C6 -4.17502800 -0.85883300 -0.01514700
7 C7 -0.66692400 0.49121600 0.01513100
8 C8 0.21025100 -0.54216200 0.03402000
9 C9 1.63167300 -0.36649800 0.02572300
10 C10 2.43231700 0.93029200 -0.02914200
11 C11 3.84429200 0.39125700 -0.02333400
12 C12 3.80927300 -0.99728600 0.02404700
13 N13 2.44691100 -1.40516500 0.05662400
14 C14 5.06417700 1.05142000 -0.05912300
15 C15 6.23326200 0.28629200 -0.04821600
16 C16 6.17672000 -1.10969200 -0.00364500
17 C17 4.95419600 -1.78264500 0.03321800
18 C18 2.18886000 1.80290700 1.21933800
19 C19 2.16341800 1.69984400 -1.33892500
20 C20 2.02758000 -2.80317300 0.10893500
21 O21 -2.17976900 2.72811400 0.04244000
22 C22 -2.86732400 3.97739000 0.05339900
23 N23 -4.86124000 -2.15022000 -0.03772500
24 O24 -6.07935400 -2.14623500 -0.04798300
25 O25 -4.17831800 -3.15967900 -0.04504500
26 H26 4.92208200 -2.87081600 0.06499500
27 H27 7.10083200 -1.68842000 0.00211200
28 H28 7.20309700 0.78436000 -0.07600400
29 H29 5.11411600 2.14062500 -0.09563100
30 H30 2.91184200 -3.43734100 0.20236000
31 H31 1.38418400 -2.96529100 0.98159200
32 H32 1.49200300 -3.06568300 -0.81180000
33 H33 1.17372000 2.21974600 1.23919900
34 H34 2.35107300 1.22601000 2.14073300
35 H35 2.89820000 2.64223300 1.20732200
36 H36 1.14245900 2.10097900 -1.37655700
37 H37 2.86313200 2.54468800 -1.40276800
38 H38 2.32039600 1.05399700 -2.21437000
39 H39 -0.15627200 -1.56805400 0.05314500
40 H40 -0.29403700 1.51311700 0.00129500
41 H41 -4.87599700 2.45069100 0.02201600
42 H42 -6.01531100 0.25895100 -0.01287400
43 H43 -2.25116200 -1.77863200 -0.01837100
44 H44 -2.08426600 4.74155800 0.06702800
45 H45 -3.48239900 4.09333700 -0.85106700
46 H46 -3.49241100 4.07148000 0.95355600
-----------------------------------------------------
Nuclear repulsion energy = 2086.65056194
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Aufbau 89
Start temperature = 0.500
End temperature = 0.010
Temperature Factor= 0.460
Deleted orbitals 0
Total number of orbitals 455
Number of basis functions 455
--
Molecular charge 1.000
Polarizable Continuum Model (PCM) activated
Solvent: acetonitrile
Version: Dielectric
Average area for surface element on the cavity boundary: 0.4000 Angstrom^2
Minimum radius for added spheres: 0.2000 Angstrom
Calculation type: equilibrium
--- Stop Module: scf at Mon Sep 26 20:07:23 2022 /rc=-6 ---
*** files: mc-ttt-acn-SCF.ScfOrb xmldump
saved to directory /home/jgreen/merocyanine/cas/s0_opt/acn/molcas/CAS-mc-ttt-acn_s0opt
--- Module scf spent 1 second ---
.########################.
.# Non-zero return code #.
.########################.
Timing: Wall=61.87 User=59.14 System=2.32And the message I get in the err file
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
scf.exe: malloc.c:2385: sysmalloc: Assertion `(old_top == initial_top (av) && old_size == 0) || ((unsigned long) (old_size) >= MINSIZE && prev_inuse (old_top) && ((unsigned long) old_end & (pagesize - 1)) == 0)' failed.
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x7f8c2737d8b0 in ???
#1 0x7f8c2737cae3 in ???
#2 0x7f8c26fa483f in ???
at /build/glibc-fWwxX8/glibc-2.28/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
#3 0x7f8c26fa47bb in __GI_raise
at ../sysdeps/unix/sysv/linux/raise.c:51
#4 0x7f8c26f8f534 in __GI_abort
at /build/glibc-fWwxX8/glibc-2.28/stdlib/abort.c:79
#5 0x7f8c26feca87 in __malloc_assert
at /build/glibc-fWwxX8/glibc-2.28/malloc/malloc.c:298
#6 0x7f8c26feeeae in sysmalloc
at /build/glibc-fWwxX8/glibc-2.28/malloc/malloc.c:2382
#7 0x7f8c26ff0347 in _int_malloc
at /build/glibc-fWwxX8/glibc-2.28/malloc/malloc.c:4148
#8 0x7f8c26ff1472 in __GI___libc_malloc
at /build/glibc-fWwxX8/glibc-2.28/malloc/malloc.c:3060
#9 0x7f8c2737cdc4 in ???
#10 0x7f8c2756a513 in ???
#11 0x7f8c27579c07 in ???
#12 0x55752e4533ec in ???
#13 0x55752e6025b1 in ???
#14 0x55752e5de3f8 in ???
#15 0x55752e53bfe1 in ???
#16 0x55752e3f9f7e in ???
#17 0x55752e36ac50 in ???
#18 0x55752e35ef3d in ???
#19 0x55752e35ec28 in ???
#20 0x7f8c26f9109a in __libc_start_main
at ../csu/libc-start.c:308
#21 0x55752e35ec69 in ???
#22 0xffffffffffffffff in ???I thought that malloc signalled some kind of memory problem (e.g. not enough supplied/available), but have tested from 1-100 GB and it all results in the same issue. Any help diagnosing the problem would be very welcome! Thank you all
Offline
#2 2022-10-03 15:05:22
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] SCF PCM Error
Thanks for your report. There was a bug in the PCM code that was fixed in https://gitlab.com/Molcas/OpenMolcas/-/ … quests/572. Hopefully that will allow you to run your calculations.
Offline
Pages: 1
Last refresh: Today 17:08:09