Installing problem

1

Dear psi4 users,

I’m having trouble with installation problem.
While doing quick tests, only 3 of them passed.

 Start   7: casscf-sp

1/11 Test #7: casscf-sp …***Failed 4.64 sec
Start 18: cc1
2/11 Test #18: cc1 …***Failed 0.69 sec
Start 127: dfmp2-1
3/11 Test #127: dfmp2-1 …***Failed 0.72 sec
Start 312: sapt1
4/11 Test #312: sapt1 …***Failed 0.71 sec
Start 334: scf-property
5/11 Test #334: scf-property …***Failed 0.63 sec
Start 347: tu1-h2o-energy
6/11 Test #347: tu1-h2o-energy …***Failed 0.63 sec
Start 367: psi4numpy-rhf
7/11 Test #367: psi4numpy-rhf … Passed 3.25 sec
Start 370: python-energy
8/11 Test #370: python-energy … Passed 1.23 sec
Start 379: json-gradient
9/11 Test #379: json-gradient … Passed 1.91 sec
Start 380: dftd3-energy
10/11 Test #380: dftd3-energy …***Failed 0.80 sec
Start 385: gcp-hf3c
11/11 Test #385: gcp-hf3c …***Failed 1.10 sec

27% tests passed, 8 tests failed out of 11

I checked the LastTest.log file and it says:

7/387 Testing: casscf-sp
7/387 Test: casscf-sp
Command: “/home/monika/psi4conda/bin/python2.7” “/home/monika/Documents/Git/psi4/tests/runtest.py” “/home/monika/Documents/Git/psi4/tests/casscf-sp/input.dat” “/home/monika/Documents/Git/psi4/objdir/testresults.log” “false” “/home/monika/Documents/Git/psi4” “false” “/home/monika/Documents/Git/psi4/objdir/tests/casscf-sp/output.dat” “/home/monika/Documents/Git/psi4/objdir/stage/home/monika/Documents/Git/psi4/bin/psi4” “/home/monika/Documents/Git/psi4/objdir/stage/home/monika/Documents/Git/psi4/share/psi4” “/home/monika/Documents/Git/psi4/objdir/stage/home/monika/Documents/Git/psi4/lib/”
Directory: /home/monika/Documents/Git/psi4/objdir/tests/casscf-sp
“casscf-sp” start time: Jan 06 18:07 EST
Output:

Traceback (most recent call last):
File “/home/monika/Documents/Git/psi4/objdir/stage/home/monika/Documents/Git/psi4/bin/psi4”, line 158, in
import psi4
File “/home/monika/Documents/Git/psi4/objdir/stage/home/monika/Documents/Git/psi4/lib//psi4/init.py”, line 81, in
from .driver import endorsed_plugins
File “/home/monika/Documents/Git/psi4/objdir/stage/home/monika/Documents/Git/psi4/lib//psi4/driver/endorsed_plugins.py”, line 32, in
import v2rdm_casscf
File “/home/monika/psi4conda/lib/python2.7/site-packages/v2rdm_casscf/init.py”, line 39, in
psi4.core.plugin_load(sofile)
RuntimeError:
Fatal Error: Plugins are not supported on your platform.

Error occurred in file: /home/monika/Documents/Git/psi4/psi4/src/psi4/libplugin/load_plugin.cc on line: 99
The most recent 5 function calls were:

psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::plugin_load(std::__cxx11::basic_string<char, std::char_traits, std::allocator >&)
py_psi_plugin_load(std::__cxx11::basic_string<char, std::char_traits, std::allocator >)
void pybind11::cpp_function::initialize<int (&)(std::__cxx11::basic_string<char, std::char_traits, std::allocator >), int, std::__cxx11::basic_string<char, std::char_traits, std::allocator >, pybind11::name, pybind11::scope, pybind11::sibling, char [88]>(int (&)(std::__cxx11::basic_string<char, std::char_traits, std::allocator >), int ()(std::__cxx11::basic_string<char, std::char_traits, std::allocator >), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, char const (&) [88])::{lambda(pybind11::detail::function_record, pybind11::handle, pybind11::handle, pybind11::handle)#3}::_FUN(pybind11::detail::function_record*, pybind11::handle, pybind11::handle, pybind11::handle)
pybind11::cpp_function::dispatcher(_object*, _object*, _object*)

Exit Status: infile ( 1 ); autotest ( None ); sowreap ( None ); overall ( 1 )

Test time = 4.64 sec

Test Failed.
“casscf-sp” end time: Jan 06 18:08 EST
“casscf-sp” time elapsed: 00:00:04

The rest of failed tests report the same errors.

Could you please help me how to handle this problem?

2

I suspect libdl wasn’t found. What do you get when you try the commands in the second bullet point under troubleshooting?

Side point: from your output, it looks like you ran smoketests, not quicktests.

3

Thank you for your reply!

I’m getting:

Warning: /home/monika/psi4conda/lib/libgcc_s.so.1 comes from multiple packages: defaults::libgcc-5.2.0-0 and defaults::gcc-5-5.2.0-1
WARNING:conda_build.inspect:Warning: /home/monika/psi4conda/lib/libgcc_s.so.1 comes from multiple packages: defaults::libgcc-5.2.0-0 and defaults::gcc-5-5.2.0-1
psi4

chemps2-1.8.3-5:
libchemps2.so.2 (lib/libchemps2.so.2)

dkh-1.2-0:
libdkh.so (lib/libdkh.so)

erd-3.0.6-0:
liberd.so (lib/liberd.so)

gcc-5-5.2.0-1:
libgcc_s.so.1 (lib/libgcc_s.so.1)

gdma-2.2.6-2:
libgdma.so (lib/libgdma.so)

hdf5-1.8.17-2:
libhdf5.so.10 (lib/libhdf5.so.10)
libhdf5_hl.so.10 (lib/libhdf5_hl.so.10)

libefp-1.4.2-0:
libefp.so (lib/libefp.so)

libgcc-5.2.0-0:
libgcc_s.so.1 (lib/libgcc_s.so.1)

libint-1.2.1-0:
libderiv.so (lib/libderiv.so)
libint.so (lib/libint.so)

mkl-2017.0.3-0:
libiomp5.so (lib/libiomp5.so)

pcmsolver-1.1.10-py27_0:
libpcm.so.1 (lib/libpcm.so.1)

simint-0.7-0:
libsimint.so (lib/libsimint.so)

zlib-1.2.11-0:
libz.so.1 (lib/libz.so.1)

system:
libc.so.6 (/lib/x86_64-linux-gnu/libc.so.6)
libdl.so.2 (/lib/x86_64-linux-gnu/libdl.so.2)
libm.so.6 (/lib/x86_64-linux-gnu/libm.so.6)
libpthread.so.0 (/lib/x86_64-linux-gnu/libpthread.so.0)
librt.so.1 (/lib/x86_64-linux-gnu/librt.so.1)
linux-vdso.so.1 ()

not found:

Looks warnings indicate an issue. Though I do not know how to exclude one of the packages.

4

Never actually seen it, but looks like you don’t have dlfcn.h. To bypass, try commenting out psi4/driver/endorsed_plugins.py. Re make to take effect.

5

Thank you, Lori. It solved my problem and all tests passed.
I installed the PSI4 package and set up the environment variables in the following way:

export PATH=/home/monika/Documents/Git/psi4/bin:$PATH
export PYTHONPATH=/home/monika/Documents/Git/psi4/lib/psi4:$PYTHONPATH
export PSIDATADIR=/home/monika/Documents/Git/psi4/share/psi4:$PSIDATADIR

Though while running calculations, the error message shows up:

Traceback (most recent call last):
File “sample.py”, line 1, in
import psi4
File “/home/monika/Documents/Git/psi4/psi4/init.py”, line 50, in
" Current value of PSIDATADIR is %s" % data_dir)
KeyError: ‘Unable to read the Psi4 Python folder - check the PSIDATADIR environmental variable Current value of PSIDATADIR is /home/monika/Documents/Git/psi4/share/psi4:’

Looks my paths are wrong. Do you see where the issue might be?

6

Thank you, Lori. It solved my problem and all tests passed.
I installed the PSI4 package and set up the environment variables in the
following way:

export PATH=/home/monika/Documents/Git/psi4/bin:$PATH
export PYTHONPATH=/home/monika/Documents/Git/psi4/lib/psi4:$PYTHONPATH
export PSIDATADIR=/home/monika/Documents/Git/psi4/share/psi4:$PSIDATADIR

Though while running calculations, the error message shows up:

raceback (most recent call last):
File “sample.py”, line 1, in
import psi4
File “/home/monika/Documents/Git/psi4/psi4/init.py”, line 50, in

" Current value of PSIDATADIR is %s" % data_dir)
KeyError: ‘Unable to read the Psi4 Python folder - check the PSIDATADIR
environmental variable Current value of PSIDATADIR is
/home/monika/Documents/Git/psi4/share/psi4:’

Looks my paths are wrong. Do you see where the issue might be?

7

Don’t set PSIDATADIR. http://psicode.org/psi4manual/master/build_planning.html#how-to-set-psidatadir-and-why

8

Problem solved! Thank you for your help, Lori!