Hi John, following up our discussions last year I have recently been working on completing support for ISOSVP and CMIRS in our high-throughput infrastructure code pymatgen (see PR). In the course of doing so I think I stumbled upon another edge case that I wanted to bring to your attention.
First, per our discussion above, apparently GEN_SCFMAN does not support ISOSVP or CMIRS. However, it seems that if I start an ISOSVP or CMIRS calculation with gen_scfman=true, rather than erroring out or falling back to the other SCF algorithm, the calculation will skip the solvent part and otherwise complete normally, with no indication that anything unexpected has happened. In the attached, if you uncomment gen_scfman=true and run the calculation with either IDEFESR=0 or 1, you’ll see what I mean.
Second, I get a failure related to the Lebdev grid points if I request CMIRS (IDEFESR=1) in the example below, but with IDEFESR=0 the calculation works as expected. I know that I have specified a valid number of grid points in NPTLEB, so I don’t understand how to troubleshoot the error. Can you offer any guidance?
This is all with Q-Chem 5.4.2. I haven’t had the opportunity to test with 6.0 yet so apologies if some of this has already been addressed.
Finally, on an unrelated note - the CMIRS and ISOSVP examples in the manual use the PCM_PRINT keyword, but I cannot find that keyword documented in the manual anywhere. I also don’t notice any difference in the output file whether or not I enable it. Do you know what it does?
You are running Q-Chem version: 5.4.2
#
# job setting
#
local host: n0000.lr6
current dir: /global/home/groups/lr_mp/rkingsbury/test_cmirs
input file: another_cmirs_test.qin
output file:
nprocs : 0
nthreads : 40
#
# qchem installation setting
#
QC: /clusterfs/mp/software/qchem5.4
QCAUX: /clusterfs/mp/software/qchem5.4/qcaux
QCPROG: /clusterfs/mp/software/qchem5.4/exe/qcprog.exe_s
QCPROG_S: /clusterfs/mp/software/qchem5.4/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: MPICH
#
# qchem directory setting
#
qcrun: qchem291257
QCSCRATCH: /global/home/groups/lr_mp/rkingsbury/test_cmirs
QCLOCALSCR: /tmp
QCTMPDIR: /tmp
QCFILEPREF: /tmp/qchem291257
QCSAVEDIR:
workdirs: /tmp/qchem291257
workdir0: /tmp/qchem291257
partmpdirs =
#
# parallel setting
#
QCRSH: ssh
QCMPI: mpich
QCMPIRUN: /clusterfs/mp/software/qchem5.4/bin/mpi/mpirun_qchem
QCMACHINEFILE: /tmp/qchem291257/hostfile
#
# env setting
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exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
Running Job 1 of 1 another_cmirs_test.qin
qchem another_cmirs_test.qin_291257.0 /tmp/qchem291257/ 0
/clusterfs/mp/software/qchem5.4/exe/qcprog.exe_s another_cmirs_test.qin_291257.0 /tmp/qchem291257/
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Q-Chem 5.4.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
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Q-Chem begins on Fri Nov 4 17:15:08 2022
Host:
0
Scratch files written to /tmp/qchem291257//
Dec1321 |scratch|qcdevops|jenkins|workspace|build_RNUM 7600
Processing $rem in /clusterfs/mp/software/qchem5.4/config/preferences:
Processing $rem in /global/home/users/rkingsbury/.qchemrc:
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
1 1
Na 0.0000000000 0.0000000000 0.0000000000
O -1.8001161600 -0.6939001500 -0.9214866500
H -2.1071897300 -0.3461047000 -1.7624741100
H -2.4776647800 -1.3191837300 -0.6515744000
O 0.5853183000 1.1109186800 -1.9154818800
H 1.3313160500 1.4519346400 -1.4100670200
H 0.3499727900 1.8152126800 -2.5246057800
O -0.7772947400 1.7789120100 0.8922203400
H -1.6763147900 2.1056079700 0.9766872400
H -0.2387724200 2.4176753600 1.3659506600
O 0.0191537900 -1.2523770200 1.7309394700
H 0.3027036200 -2.1689720100 1.7003239100
H -0.2719578100 -1.1150486100 2.6362305400
O 1.2718035400 -1.5211563200 -1.1397896900
H 1.3080515500 -2.4116967200 -1.4976410500
H 1.1632019300 -0.9452303500 -1.9044107100
O 2.1518753900 0.6898620600 0.4005289600
H 2.7814587400 0.9137581600 1.0903610600
H 2.4274422000 -0.1740194300 0.0755081500
$end
$rem
job_type = sp
basis = def2-tzvpd
max_scf_cycles = 100
!gen_scfman = true
xc_grid = 3
thresh = 14
s2thresh = 16
scf_algorithm = diis
resp_charges = false
symmetry = false
sym_ignore = true
method = wb97xv
solvent_method = ISOSVP
nbo = true
$end
$nbo
$end
$svp
RHOISO=0.001, NPTLEB=974, ITRNGR=2, IROTGR=2, DIELST=78.39, IDEFESR=1
$end
$pcm_nonels
a -0.006736
b 0.032698
c -1249.6
d -21.405
gamma 3.7
solvrho 0.05
delta 7
gaulag_n 40
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Na 0.0000000000 0.0000000000 0.0000000000
2 O -1.8001161600 -0.6939001500 -0.9214866500
3 H -2.1071897300 -0.3461047000 -1.7624741100
4 H -2.4776647800 -1.3191837300 -0.6515744000
5 O 0.5853183000 1.1109186800 -1.9154818800
6 H 1.3313160500 1.4519346400 -1.4100670200
7 H 0.3499727900 1.8152126800 -2.5246057800
8 O -0.7772947400 1.7789120100 0.8922203400
9 H -1.6763147900 2.1056079700 0.9766872400
10 H -0.2387724200 2.4176753600 1.3659506600
11 O 0.0191537900 -1.2523770200 1.7309394700
12 H 0.3027036200 -2.1689720100 1.7003239100
13 H -0.2719578100 -1.1150486100 2.6362305400
14 O 1.2718035400 -1.5211563200 -1.1397896900
15 H 1.3080515500 -2.4116967200 -1.4976410500
16 H 1.1632019300 -0.9452303500 -1.9044107100
17 O 2.1518753900 0.6898620600 0.4005289600
18 H 2.7814587400 0.9137581600 1.0903610600
19 H 2.4274422000 -0.1740194300 0.0755081500
----------------------------------------------------------------
Nuclear Repulsion Energy = 438.21202891 hartrees
There are 35 alpha and 35 beta electrons
Requested basis set is def2-TZVPD
There are 157 shells and 383 basis functions
Total QAlloc Memory Limit 96000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-16 yielded 11722 shell pairs
There are 70770 function pairs ( 85779 Cartesian)
Smallest overlap matrix eigenvalue = 6.17E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000001 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 71.000000 electrons
Long-range K will be added via erf
Coulomb attenuation parameter = 0.3 bohr**(-1)
A restricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Iso-density SS(V)PE solvation model will be applied
Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-3 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
SCF converges when DIIS error is below 1.0E-05
Gas-phase calculation in preparation for subsequent SS(V)PE
using 40 threads for integral computing
-------------------------------------------------------
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -620.8632409764 2.25E-02
2 -620.5244311403 4.52E-03
3 -620.5741186681 4.45E-03
4 -620.8029378725 2.27E-04
5 -620.8036542099 5.63E-05
6 -620.8037131279 2.33E-05
7 -620.8037194923 7.87E-06
The Gas Phase SCF has converged
---------------------------------------
Now restarting with SVP Calculation
--------------
-SVPE- SOLVENT
--------------
----- NAMELIST $SVP -----
ISHAPE= 0 ITRCAV= 99 NDRCAV= 0
INTCAV= 0 NPTLEB= 974 NPTTHE= 8 NPTPHI= 16
ITRNGR= 2 IROTGR= 2
LINEQ = 1 IRDRF = 0 IPNRF = 0
IOPPRD= 0
IDEFESR= 1
RHOISO= 0.001000 TOLCAV= 0.1000D-09 RADSPH= 2.645617 TOLCHG= 0.1000D-06
DIELST= 78.390000 CVGLIN= 0.1000D-06 CSDIAG= 1.104000
ROTTHE= 0.000000 ROTPHI= 0.000000 ROTCHI= 0.000000
TRANX = 0.000000 TRANY = 0.000000 TRANZ = 0.000000
Radius = 7.74496378817101
Center = 0.3858812313 0.0298631913 -0.2536562639
Rotation Matrix
0.8483715330 0.1189979629 0.5158538813
0.0246276560 0.9644838628 -0.2629911726
-0.5288281579 0.2358184962 0.8153100123
METHOD = 0
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
Cycle Energy DIIS Error SVP Error
-------------------------------------------------------
1 -620.8974994113 1.68E-04 6.80E-03
2 -620.8991862885 7.37E-05 3.97E-04
3 -620.8992785708 4.85E-05 4.72E-05
4 -620.8994516796 8.63E-06 5.95E-05
5 -620.8994786316 2.24E-06 1.82E-05
6 -620.8994870746 5.31E-07 4.55E-06
7 -620.8994882040 2.52E-07 8.36E-07
8 -620.8994882878 7.91E-08 1.77E-07
9 -620.8994883491 2.29E-08 6.11E-08 Convergence criterion met
-------------------------------------------------------
--------------------------------------------------------------------------------
DEFESR calculation with single-center isodensity surface
Total number of surface points = 0
Valid Angular Grids are :
6, 18, 26, 38, 50, 74, 86, 110, 146, 170, 194, 230
266, 302, 434, 590, 770, 974, 1202, 1454, 1730
2030, 2354, 2702, 3074, 3470, 3890, 4334, 4802, 5294
Q-Chem fatal error occurred in module 0, line 2861:
Unrecognized grid requested in Lebdev
remove work dirs /tmp/qchem291257.0 -- /tmp/qchem291257.-1
rm -rf /tmp/qchem291257