Of course. Yesterday I did a git pull origin master, recompiled and ran the same script.
Here is the input file:
# memory 24 GB # tested with 24, 48 and no setting
molecule somemol {
units angstrom
symmetry c1
F -2.1506 2.1234 -0.0003
O -1.6677 -2.0089 0.0008
O 5.6122 1.7329 0.0023
O 3.6201 2.8275 -0.0007
N -0.5502 -0.0677 -0.0020
N -0.3073 -2.3425 0.0005
C 1.7129 -0.9906 -0.0010
C 0.2853 -1.1455 -0.0007
C -3.0395 -0.0825 -0.0008
C -1.7221 -0.6512 -0.0011
C 2.2765 0.2854 -0.0010
C 3.6633 0.4354 -0.0001
C 2.5362 -2.1166 -0.0001
C 4.4865 -0.6906 0.0008
C 3.9229 -1.9666 0.0007
C -3.2134 1.3056 -0.0007
C -4.1629 -0.9160 0.0003
C -4.4959 1.8537 0.0005
C -5.4456 -0.3679 0.0012
C -5.6121 1.0170 0.0015
C 4.2513 1.7656 0.0000
H 1.6437 1.1702 -0.0015
H 2.1335 -3.1264 0.0002
H 5.5706 -0.6199 0.0015
H 4.5638 -2.8435 0.0015
H -4.0757 -1.9998 0.0003
H -4.6255 2.9320 0.0008
H -6.3150 -1.0189 0.0020
H -6.6107 1.4439 0.0024
H 5.9989 2.6344 0.0029
}
set basis cc-pvdz
set reference rhf
set scf_type direct
set maxiter 500
set cc_num_threads 24 # the node as 12 cpus + 12 hyperthreading
set freeze_core true
set print 3
set cachelevel 1 # tested with 0, 1 and default
ccwf = properties(‘ccsd’, properties=[‘dipole’], return_wfn=True)
print “CCSD energy:”, ccwf.energy()
In the past I used ccwf = gradient(‘ccsd’, return_wfn=True), and no frozen core, in order to trigger the update of the CCSD density matrix in AO basis and saved it afterwards. I computed 134k small molecules that way and it worked.
Now I needed to test on different molecules and I was trying this drug-like one from pubchem. The same old script failed so I added the frozen core and changed to:
ccwf = properties(‘ccsd’, properties=[‘dipole’], return_wfn=True)
avoiding gradients, but hoping that the computation of some one-electron properties would trigger the DM update again. This script also crashed.
the first thing found in the output is:
Git: Rev {master} f03a896
The last thing seen in the output is:
Two-electron integral transformation complete.
Frozen core energy = -1576.13704370980190
Size of irrep 0 of <ab|cd> integrals: 5006.412 (MW) / 40051.292 (MB)
Total: 5006.412 (MW) / 40051.292 (MB)
Size of irrep 0 of <ia|bc> integrals: 978.697 (MW) / 7829.576 (MB)
Total: 978.697 (MW) / 7829.576 (MB)
Size of irrep 0 of tijab amplitudes: 191.324 (MW) / 1530.594 (MB)
Total: 191.324 (MW) / 1530.594 (MB)
LIBDPD: Out-of-core algorithm not yet coded for sqrp sort.
Error in: buf4_sort