I am attempting to run some SAPT0 calculations involving iodine with ECP with Psi4 1.1. The version fresh out of psi4conda will not complete the calculation with a custom basis set with ECP:
==> Induction <==
Ind20,u (A<-B) = -0.009175512550 [Eh] Ind20,u (B<-A) = -0.004691394009 [Eh] Ind20,u = -0.013866906559 [Eh] Exch-Ind20,u (A<-B) = 0.008725314577 [Eh] Exch-Ind20,u (B<-A) = 0.004408616748 [Eh] Exch-Ind20,u = 0.013133931325 [Eh]==> CPHF Iterations <==
Maxiter = 50 Convergence = 1.000E-08 ----------------------------------------- Iter Monomer A Monomer B Time [s] ----------------------------------------- 1 1.194E-01 2.745E-02 0 2 2.107E-02 6.354E-03 0 3 1.543E-02 2.824E-03 1 4 5.077E-03 1.009E-03 1 5 2.317E-03 2.908E-04 1 6 1.209E-03 1.058E-04 1 7 6.499E-04 2.009E-05 1 8 1.150E-03 3.653E-06 1 9 1.100E-03 1.905E-06 1 10 2.252E-03 4.741E-07 1 11 8.014E-03 9.685E-08 1Traceback (most recent call last):
File “/home/svu/user4/psi4conda/bin/psi4”, line 248, in
exec(content)
File “”, line 62, in
File “/home/svu/user4/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py”, line 460, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/svu/user4/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py”, line 3516, in run_fisapt
fisapt_wfn = core.fisapt(ref_wfn)RuntimeError:
Fatal Error: Monomer A: A Matrix is not SPD
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495014881710/work/psi4/src/psi4/fisapt/fisapt.cc on line: 4790
The most recent 5 function calls were:psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::fisapt::CPHF_FISAPT::compute_cphf()
psi::fisapt::FISAPT::ind()
psi::fisapt::FISAPT::compute_energy()
psi::fisapt::fisapt(std::shared_ptrpsi::Wavefunction, psi::Options&)*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
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The calculation will run fine if an all-electron basis set containing iodine (ADZP) is used, though I specifically would like to work with ECPs.
Updating to the nightly build from a fresh install using
conda update psi4 -c psi4/label/dev
prompts:
The following NEW packages will be INSTALLED:
gau2grid: 0.1-0 pip: 9.0.1-py36_1 wheel: 0.29.0-py36_0The following packages will be UPDATED:
conda: 4.3.18-py36_0 --> 4.3.30-py36h5d9f9f4_0 mkl: 2017.0.1-0 --> 2017.0.3-0 psi4: 1.1+add49b9-py36_0 psi4/label/dev --> 1.2a1.dev781+837e345-py36_0 psi4-lt-mp: 1.1-py36_0 --> 1.2a1.dev5-py36_0
and using
conda update psi4 libefp libint erd simint pcmsolver chemps2 gdma dkh libxc -c psi4/label/dev
prompts the following:
The following NEW packages will be INSTALLED:
gau2grid: 0.1-0 pip: 9.0.1-py36_1 wheel: 0.29.0-py36_0The following packages will be UPDATED:
chemps2: 1.8.3-5 --> 1.8.4-0 conda: 4.3.18-py36_0 --> 4.3.30-py36h5d9f9f4_0 dkh: 1.2-0 --> 1.2-h173d85e_2 erd: 3.0.6-0 --> 3.0.6-1 gdma: 2.2.6-2 --> 2.2.6-hf4d0741_5 libefp: 1.4.2-0 --> 1.5b1-0 libint: 1.2.1-0 --> 1.2.1-h73b9bb0_3 libxc: 3.0.0-3 --> 3.0.0-6 mkl: 2017.0.1-0 --> 2017.0.3-0 pcmsolver: 1.1.10-py36_0 --> 1.1.10-py36_1 psi4: 1.1+add49b9-py36_0 psi4/label/dev --> 1.2a1.dev781+837e345-py36_0 psi4-lt-mp: 1.1-py36_0 --> 1.2a1.dev5-py36_0 simint: 0.7-0 --> 0.7-h642920c_1
When either update is completed, the following error is generated when psi4 is run:
Traceback (most recent call last):
File “/home/svu/user4/psi4conda/lib//python3.6/site-packages/psi4/init.py”, line 54, in
from . import core
ImportError: /home/svu/user4/psi4conda/lib//python3.6/site-packages/psi4/core.so: undefined symbol: __svml_sin4During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File “/home/svu/user4/psi4conda/bin/psi4”, line 158, in
import psi4
File “/home/svu/user4/psi4conda/lib//python3.6/site-packages/psi4/init.py”, line 59, in
raise ImportError("{0}".format(err))
ImportError: /home/svu/user4/psi4conda/lib//python3.6/site-packages/psi4/core.so: undefined symbol: __svml_sin4
This is my conda list:
packages in environment at /home/svu/user4/psi4conda:
asn1crypto 0.22.0 py36_0
cffi 1.10.0 py36_0
chemps2 1.8.4 0 psi4/label/dev
cloog 0.18.0 0
conda 4.3.30 py36h5d9f9f4_0
conda-env 2.6.0 0
cryptography 1.8.1 py36_0
dftd3 3.2.0 7
dkh 1.2 h173d85e_2 psi4/label/dev
erd 3.0.6 1 psi4/label/dev
gau2grid 0.1 0 psi4/label/dev
gcc-5 5.2.0 1
gcc-5-mp 5.2.0 0
gcp 2.0.1 0
gdma 2.2.6 hf4d0741_5 psi4/label/dev
gmp 6.1.0 0
hdf5 1.8.17 1
idna 2.5 py36_0
isl 0.12.2 0
libefp 1.5b1 0 psi4/label/dev
libffi 3.2.1 1
libint 1.2.1 h73b9bb0_3 psi4/label/dev
libxc 3.0.0 6 psi4/label/dev
mkl 2017.0.3 0
mpc 1.0.1 0
mpfr 3.1.2 0
numpy 1.12.1 py36_0
openssl 1.0.2k 2
packaging 16.8 py36_0
pcmsolver 1.1.10 py36_1 psi4/label/dev
pip 9.0.1 py36_1
psi4 1.2a1.dev781+837e345 py36_0 psi4/label/dev
psi4-lt-mp 1.2a1.dev5 py36_0 psi4/label/dev
psi4-rt 1.1 py36_0
py 1.4.33 py36_0
pycosat 0.6.2 py36_0
pycparser 2.17 py36_0
pyopenssl 17.0.0 py36_0
pyparsing 2.1.4 py36_0
pytest 3.0.7 py36_0
python 3.6.1 2
readline 6.2 2
requests 2.14.2 py36_0
ruamel_yaml 0.11.14 py36_1
setuptools 27.2.0 py36_0
simint 0.7 h642920c_1 psi4/label/dev
six 1.10.0 py36_0
sqlite 3.13.0 0
tk 8.5.18 0
v2rdm_casscf 0.3 py36_1
wheel 0.29.0 py36_0
xz 5.2.2 1
yaml 0.1.6 0
zlib 1.2.8 3
Would greatly appreciate any help regarding this matter. Thanks!