Building with high AM

For a more compact instructions, try setting http://vergil.chemistry.gatech.edu/nu-psicode/install-v1.2rc2.html to linux/source/3.6/nightly . The fourth line (print it instead of executing with backticks) is loading various values into your cmake cache. You can always override or extend that command (e.g., {backtick}psi4-path-advisor --gcc{backtick}-objdir-postfix -DMAX_AM_ERI=8 -DENABLE_CheMPS2=OFF)

At the moment, you may need to install psi4-dev package and then force install libint am8 b/c I haven’t rebuilt the latter with the new compilers. But considering Libint is a quite-static C lib, I don’t anticipate interop problems.

Or if you post your cmake error, I can probably help through that route.

Dear Lori,
Thank you for the help!

There’s a libint AM=8 conda package, but you do have to build Psi4 against it, not just use a psi4 conda package and switch out the libint package. conda install libint am8 -c psi4/label/dev should do the trick. Then pass -DLibint_DIR=/conda_install/envs/conda_env/share/cmake/Libint to your cmake command.

I have indeed tried:

[nike@gra-login1 ~]$ conda install libint am8
Fetching package metadata …

PackageNotFoundError: Packages missing in current channels:

  • libint

We have searched for the packages in the following channels:

=============
Then:
[nike@gra-login1 ~]$ conda install psi4 python=3.6 -c

conda install: error: argument -c/–channel: expected one argument

Then:
[nike@gra-login1 ~]$ conda install psi4 python=3.6 -c psi4/label/dev

This reached 100% completion for everything up to and including the line starting with: psi4-1.2rc3.de
But then I tried:

[nike@gra-login1 ~]$ conda install libint am8 psi4/label/dev
Solving environment: failed

PackagesNotFoundError: The following packages are not available from current channels:

  • psi4/label/dev
  • am8

Then I tried:
[nike@gra-login1 ~]$ conda install libint am8
Solving environment: failed

PackagesNotFoundError: The following packages are not available from current channels:

  • am8

=========

Therefore I don’t know what to do.
Do you have any recommendations?

With very best wishes,
Nike Dattani

It doesn’t look like you’ve tried exactly conda install libint am8 -c psi4/label/dev

Dear Lori,
I have now run:
conda install libint am8 -c psi4/label/dev

in my home directory.
When I type “ls” though, I don’t see any evidence of a psi4.
I don’t know where else the program might be.
The process was also suspiciously quick, so I worry that it didn’t get installed yet.

Do you have any advice for what I should do?
With best wishes,
Nike

There won’t be a psi4 package (you have to compile psi4 using the am8 libint package) but your libint should have a [am8] somewhere when you’ve activated the environment and run conda list. Post the result of that command, and I can offer a diagnosis.

It seems am8 and libint are there, as well as psi4 and some other things:

packages in environment at /home/nike/.local/easybuild/software/2017/Core/miniconda3/4.3.27:

Name Version Build Channel

am8 0.1 0 psi4/label/dev
asn1crypto 0.22.0 py36h265ca7c_1
atomicwrites 1.1.5 py36_0
attrs 18.1.0 py36_0
blas 1.0 mkl
ca-certificates 2018.03.07 0
certifi 2018.4.16 py36_0
cffi 1.10.0 py36had8d393_1
chardet 3.0.4 py36h0f667ec_1
chemps2 1.8.7 he8e46aa_1 psi4/label/dev
conda 4.5.4 py36_0
conda-env 2.6.0 h36134e3_1
cryptography 2.0.3 py36ha225213_1
decorator 4.3.0 py36_0
deepdiff 3.3.0 py36_1 psi4/label/dev
dkh 1.2 h173d85e_2 psi4/label/dev
gau2grid 1.1.0 h035aef0_0 psi4/label/dev
gdma 2.2.6 h0e1e685_6 psi4/label/dev
hdf5 1.10.1 h9caa474_1
idna 2.6 py36h82fb2a8_1
intel-openmp 2018.0.3 0
jsonpickle 0.9.6 py36_0 psi4/label/dev
libedit 3.1 heed3624_0
libefp 1.5.0 h66000e6_0 psi4/label/dev
libffi 3.2.1 h4deb6c0_3
libgcc-ng 7.2.0 hcbc56d2_1
libgfortran-ng 7.2.0 hdf63c60_3
libint 1.2.1 am8_1 [am8] psi4/label/dev
libstdcxx-ng 7.2.0 h24385c6_1
libxc 4.0.2 h14c3975_0 psi4/label/dev
mkl 2018.0.3 1
mkl_fft 1.0.1 py36h3010b51_0
mkl_random 1.0.1 py36h629b387_0
more-itertools 4.2.0 py36_0
ncurses 6.0 h06874d7_1
networkx 2.1 py36_0
numpy 1.14.5 py36hcd700cb_0
numpy-base 1.14.5 py36hdbf6ddf_0
openssl 1.0.2o h20670df_0
pcmsolver 1.2.1 py36h8733eb9_0 psi4/label/dev
pip 9.0.1 py36h30f8307_2
pluggy 0.6.0 py36hb689045_0
psi4 1.2rc3.dev104+5b3bb8f py36hd61e55b_0 psi4/label/dev
py 1.5.3 py36_0
pycosat 0.6.3 py36h0a5515d_0
pycparser 2.18 py36hf9f622e_1
pyopenssl 17.2.0 py36h5cc804b_0
pysocks 1.6.7 py36hd97a5b1_1
pytest 3.6.1 py36_0
python 3.6.5 hc3d631a_2
readline 7.0 hac23ff0_3
requests 2.18.4 py36he2e5f8d_1
ruamel_yaml 0.11.14 py36ha2fb22d_2
setuptools 36.5.0 py36he42e2e1_0
simint 0.7 h642920c_1 psi4/label/dev
six 1.10.0 py36hcac75e4_1
sqlite 3.23.1 he433501_0
tk 8.6.7 h5979e9b_1
urllib3 1.22 py36hbe7ace6_0
wheel 0.29.0 py36he7f4e38_1
xz 5.2.3 h2bcbf08_1
yaml 0.1.7 h96e3832_1
zlib 1.2.11 hfbfcf68_1

I guess I was worried about not knowing where to find /psi4, but it turns out I was ignorant off the “conda list” command (I didn’t use conda when I installed the other packages such as CFOUR, MRCC, DIRAC, NECI, etc.).

The installation did seem rather short (a handful of minutes) so I’d be surprised if my Psi4 is working based on just those few minutes of installation. But perhaps the compilation was done on your computer and those few minutes on my computer were just for downloading the pre-compiled binaries.

With best wishes!
Nike

To clarify, conda packages are all precompiled binaries. So the installation step is performing a “relocatable” installation by substituting the installation prefix in all text and binary files and rewriting the binary files’ rpath property.

Your conda list looks pretty good. You have all psi4’s dependencies and libint is am8. You also have the psi4 package itself. It might be a good idea to uninstall that (conda uninstall psi4 --force) just so that (since it’s in your path) you don’t accidentally run it instead of your compiled psi4.

You can now build your psi4 source code, being careful to include cmake ... -DLibint_DIR=${CONDA_PREFIX}/share/cmake/Libint -DMAX_AM_ERI=8 in your build setup. It should say “Libint 8” in color in the cmake output.

Alternatively, you can install a helper package conda install psi4-dev -c psi4/label/dev and follow these lines (select Linux-source-nightlybuild from http://vergil.chemistry.gatech.edu/nu-psicode/install-v1.2rc2.html) to guide your build, tacking on the -DMAX_AM_ERI=8 at the end of the psi4-path-advisor line outside the backticks.

Dear Lori,
Thank you very much for your tremendous help.
I do not need to modify the code or anything, so I wonder if I can just use the Conda pre-compiled binaries that you say I have correct.

What I mean is, if I can avoid doing the “conda uninstall psi4 --force” and building the psi4 code, and still have AM=8 working, I would be quite delighted to just start doing some 7-zeta calculations.

With best wishes!
Nike Dattani

Dear Lori,
From the directory:
~/.local/easybuild/software/2017/Core/miniconda3/4.3.27/bin/

I ran: psi4 --test

And got:

============================================================================= test session starts =============================================================================
platform linux – Python 3.6.5, pytest-3.6.1, py-1.5.3, pluggy-0.6.0 – /home/nike/.local/easybuild/software/2017/Core/miniconda3/4.3.27/bin/python
cachedir: …/.pytest_cache
rootdir: /home/nike/.local/easybuild/software/2017/Core/miniconda3/4.3.27, inifile:
collected 22 items

…/lib/python3.6/site-packages/psi4/tests/test_addons.py::test_gdma forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libpcm.so.1 00002B43FAB8E2BB Unknown Unknown Unknown
libpthread-2.17.s 00002B43EF4345E0 Unknown Unknown Unknown
libpcm.so.1 00002B43FAB8DE9C Unknown Unknown Unknown
libpthread-2.17.s 00002B43EF4345E0 Unknown Unknown Unknown


Does it mean I have to compile Psi4 from scratch?

With best wishes!
Nike Dattani

Regrettably, until this is in place, psi4 needs to get the MAX_AM_ERI from the Libint headers, so you’ll have to build psi4 from source, pointing the build (with -DLibint_DIR) to the am8 libint conda pkg.

Dear Lori,
I have done the following:

module load miniconda3
conda install psi4-dev -c psi4/label/dev

Then followed Linux -> Source -> Nightlybuild from the webpage you gave, and did:

git clone https://github.com/psi4/psi4.git && cd psi4
conda create -n p4dev psi4-dev python=3.6 -c psi4/label/dev
conda activate p4dev
`psi4-path-advisor --gcc` -DMAX_AM_ERI=8 
cd objdir && make -j`getconf _NPROCESSORS_ONLN`

I did not see Libint 8 in color anywhere in the cmake output.
I also got this error:

CMake Error at simint/CMakeLists.txt:7 (message):
 Maximum angular momentum set is greater than I have available (7)

Furthermore I ran out of memory when trying this compilation on the cluster’s head node.
The “interactive” nodes have a 3 hour time limit, and the compilation took around that amount of time (I was waiting for well over an hour when I started getting those memory errors).

  1. Can you give an estimate of roughly how long it will take to compile?
  2. Is the CMake Error I mentioned above, a concern at all if I want to use AM=8 ?
  3. Do you not have pre-compiled binaries with AM=8, that I can just do some tests on right away? I understand that the conda packages are pre-compiled binaries, but you also say that I have to compile directly from source by myself as well. So it seems I’m using conda to get the pre-compiled libint with AM=8, then I have to delete the installed Psi4 and compile it from scratch using the libint=8 package that was just downloaded.

With best wishes!
Nike

Dear Lori,
Further to the email directly below,

It is more clear now, I got this error:

-- LibintConfig missing component: requested AM 8 > 6 detected in /home/nike/.local/easybuild/software/2017/Core/miniconda3/4.3.27/envs/p4dev/lib/libint.so /home/nike/.local/easybuild/software/2017/Core/miniconda3/4.3.27/envs/p4dev/lib/libderiv.so
-- Suitable Libint could not be located, Building Libint instead.

When I run “conda list”, I also don’t see “am8 0.1 0 psi4/label/dev” anymore, so this might be part of the problem.
Maybe it’s because I followed your instruction to run “conda uninstall psi4 --force” before doing:

conda install psi4-dev -c psi4/label/dev
git clone https://github.com/psi4/psi4.git && cd psi4
conda create -n p4dev psi4-dev python=3.6 -c psi4/label/dev
conda activate p4dev
`psi4-path-advisor --gcc` -DMAX_AM_ERI=8
cd objdir && make -j`getconf _NPROCESSORS_ONLN`

Do you think that’s why the am=8 isn’t working?

With best wishes!
Nike Dattani

Ah yes, after the psi4-dev installation, need to replace the am6 libint that that brings with an am8 libint through conda install libint am8 -c psi4/label/dev. Check that [am8] now appears in conda list. Then run the psi4-path-advisor line (removing the incomplete objdir/ from the previous build beforehand). Then build. Without building libint internally (which indeed can take several hours), psi4 builds in a few minutes and w/i 30 min on travis-ci, so shouldn’t take too long.

@jturney took another look, and drop in replacement is tricky b/c array dims are expected to be available at compile-time. If the above doesn’t work for you, I’ll build a psi4+am8 conda package you can use. I won’t build it regularly, but hopefully you and others aren’t at the intersection of high AM and bleeding-edge features.

Dear Lori,
I don’t really understand the instructions now.
Based on the above thread of messages the procedure I thought I should be doing was:

  1. module load miniconda3
  2. conda install libint am8 -c psi4/label/dev
  3. conda uninstall psi4 --force
  4. conda install psi4-dev -c psi4/label/dev
  5. git clone https://github.com/psi4/psi4.git && cd psi4
  6. conda create -n p4dev psi4-dev python=3.6 -c psi4/label/dev
  7. conda activate p4dev
  8. psi4-path-advisor --gcc -DMAX_AM_ERI=8
  9. cd objdir && make -jgetconf _NPROCESSORS_ONLN

Now you are telling me “after the psi4-dev installation, need to replace the am6 libint that that brings with an am8 libint through conda install libint am8 -c psi4/label/dev” but that command seems to be what I was already doing in Step #2.

Yes it would be helpful if there can be a psi4+am8 conda package which can be installed simpler, I do NOT need it to be updated regularly because I’m only using it to generate integrals (and hopefully FCIDUMP files and some post-HF using the MRCC interface).

I do wish to keep trying the installation though, but I think something in the above steps #1-9 is not right. At present I’ve never used Psi4 before, so I am just experimenting to see if it can do what I need.

With best wishes!
Nike Dattani

  • try 1, 6, 7, 2.
  • then conda list to make sure libint has [am8] and there’s no gcc-5 or psi4 package itself anywhere.
  • 5, 8, 9

I have now tried exactly that and at step 8 there was “psi4-path-advisor: error: unrecognized arguments: -DMAX_AM_ERI=8”

One interesting thing in the output below is that I was asked if I really wanted libint to be “downgraded”, but I clicked “yes” because the thing it was being downgraded to said am8 in it.

[nike@cedar1 ~]$ module load miniconda3
[nike@cedar1 ~]$ conda create -n p4dev psi4-dev python=3.6 -c psi4/label/dev
Solving environment: done

## Package Plan ##

  environment location: /home/nike/.local/easybuild/software/2017/Core/miniconda3/4.3.27/envs/p4dev

  added / updated specs:
    - psi4-dev
    - python=3.6


The following packages will be downloaded:

    package                    |            build
    ---------------------------|-----------------
    gfortran_linux-64-7.2.0    |      h550dcbe_27           9 KB
    libefp-1.5.0               |       h0ecbdb1_1         4.2 MB  psi4/label/dev
    libffi-3.2.1               |       hd88cf55_4          43 KB
    sqlite-3.24.0              |       h84994c4_0         1.8 MB
    libcurl-7.60.0             |       h1ad7b7a_0         495 KB
    xz-5.2.4                   |       h14c3975_4         366 KB
    ca-certificates-2018.03.07 |                0         124 KB
    libssh2-1.8.0              |       h9cfc8f7_4         243 KB
    libgcc-ng-7.2.0            |       hdf63c60_3         6.1 MB
    libstdcxx-ng-7.2.0         |       hdf63c60_3         2.5 MB
    mkl-include-2018.0.3       |                1         570 KB
    mkl_fft-1.0.1              |   py36h3010b51_0         140 KB
    gxx_linux-64-7.2.0         |      h550dcbe_27           8 KB
    wheel-0.31.1               |           py36_0          62 KB
    binutils_linux-64-7.2.0    |      had2808c_27           8 KB
    libedit-3.1.20170329       |       h6b74fdf_2         172 KB
    py-1.5.3                   |           py36_0         135 KB
    intel-openmp-2018.0.3      |                0         705 KB
    gau2grid-1.1.0             |       h035aef0_1        1002 KB  psi4/label/dev
    python-3.6.6               |       hc3d631a_0        29.4 MB
    mkl_random-1.0.1           |   py36h629b387_0         373 KB
    tk-8.6.7                   |       hc745277_3         3.2 MB
    expat-2.2.5                |       he0dffb1_0         186 KB
    numpy-base-1.14.5          |   py36hdbf6ddf_3         4.1 MB
    pip-10.0.1                 |           py36_0         1.8 MB
    libint-1.2.1               |       h87b9b30_4        29.4 MB  psi4/label/dev
    psi4-dev-1.2               |   py36ha969538_0          10 KB  psi4/label/dev
    more-itertools-4.2.0       |           py36_0          78 KB
    ncurses-6.1                |       hf484d3e_0         943 KB
    pluggy-0.6.0               |   py36hb689045_0          23 KB
    pytest-3.6.2               |           py36_0         300 KB
    gdma-2.2.6                 |       h0e1e685_6         762 KB  psi4/label/dev
    numpy-1.14.5               |   py36hcd700cb_3          94 KB
    gfortran_impl_linux-64-7.2.0|       hdf63c60_3         8.9 MB
    mkl-2018.0.3               |                1       198.7 MB
    certifi-2018.4.16          |           py36_0         142 KB
    jsonpickle-0.9.6           |           py36_0          45 KB  psi4/label/dev
    pcmsolver-1.2.1            |   py36h8733eb9_0         2.0 MB  psi4/label/dev
    six-1.11.0                 |   py36h372c433_1          21 KB
    networkx-2.1               |           py36_0         1.8 MB
    decorator-4.3.0            |           py36_0          15 KB
    openssl-1.0.2o             |       h20670df_0         3.4 MB
    pybind11-2.2.3             |           py36_0         113 KB  psi4/label/dev
    deepdiff-3.3.0             |           py36_1          40 KB  psi4/label/dev
    atomicwrites-1.1.5         |           py36_0          10 KB
    zlib-1.2.11                |       ha838bed_2         101 KB
    gcc_linux-64-7.2.0         |      h550dcbe_27           9 KB
    chemps2-1.8.7              |       he865b90_1         2.0 MB  psi4/label/dev
    libgfortran-ng-7.2.0       |       hdf63c60_3         1.2 MB
    dkh-1.2                    |       h173d85e_2         407 KB  psi4/label/dev
    libxc-4.0.2                |       h14c3975_1         5.8 MB  psi4/label/dev
    binutils_impl_linux-64-2.28.1|       had2808c_3        16.1 MB
    mkl-devel-2018.0.3         |                1           6 KB
    readline-7.0               |       ha6073c6_4         1.1 MB
    gcc_impl_linux-64-7.2.0    |       habb00fd_3        72.4 MB
    ambit-0.2                  |       he865b90_0         401 KB  psi4/label/dev
    blas-1.0                   |              mkl           6 KB
    cmake-3.11.1               |       h307fef2_1        12.5 MB
    attrs-18.1.0               |           py36_0          43 KB
    simint-0.7                 |       h642920c_1         9.6 MB  psi4/label/dev
    gxx_impl_linux-64-7.2.0    |       hdf63c60_3        18.6 MB
    setuptools-39.2.0          |           py36_0         551 KB
    bzip2-1.0.6                |       h14c3975_5         414 KB
    hdf5-1.10.2                |       hba1933b_1         5.2 MB
    ------------------------------------------------------------
                                           Total:       450.6 MB

The following NEW packages will be INSTALLED:

    ambit:                  0.2-he865b90_0          psi4/label/dev
    atomicwrites:           1.1.5-py36_0
    attrs:                  18.1.0-py36_0
    binutils_impl_linux-64: 2.28.1-had2808c_3
    binutils_linux-64:      7.2.0-had2808c_27
    blas:                   1.0-mkl
    bzip2:                  1.0.6-h14c3975_5
    ca-certificates:        2018.03.07-0
    certifi:                2018.4.16-py36_0
    chemps2:                1.8.7-he865b90_1        psi4/label/dev
    cmake:                  3.11.1-h307fef2_1
    decorator:              4.3.0-py36_0
    deepdiff:               3.3.0-py36_1            psi4/label/dev
    dkh:                    1.2-h173d85e_2          psi4/label/dev
    expat:                  2.2.5-he0dffb1_0
    gau2grid:               1.1.0-h035aef0_1        psi4/label/dev
    gcc_impl_linux-64:      7.2.0-habb00fd_3
    gcc_linux-64:           7.2.0-h550dcbe_27
    gdma:                   2.2.6-h0e1e685_6        psi4/label/dev
    gfortran_impl_linux-64: 7.2.0-hdf63c60_3
    gfortran_linux-64:      7.2.0-h550dcbe_27
    gxx_impl_linux-64:      7.2.0-hdf63c60_3
    gxx_linux-64:           7.2.0-h550dcbe_27
    hdf5:                   1.10.2-hba1933b_1
    intel-openmp:           2018.0.3-0
    jsonpickle:             0.9.6-py36_0            psi4/label/dev
    libcurl:                7.60.0-h1ad7b7a_0
    libedit:                3.1.20170329-h6b74fdf_2
    libefp:                 1.5.0-h0ecbdb1_1        psi4/label/dev
    libffi:                 3.2.1-hd88cf55_4
    libgcc-ng:              7.2.0-hdf63c60_3
    libgfortran-ng:         7.2.0-hdf63c60_3
    libint:                 1.2.1-h87b9b30_4        psi4/label/dev
    libssh2:                1.8.0-h9cfc8f7_4
    libstdcxx-ng:           7.2.0-hdf63c60_3
    libxc:                  4.0.2-h14c3975_1        psi4/label/dev
    mkl:                    2018.0.3-1
    mkl-devel:              2018.0.3-1
    mkl-include:            2018.0.3-1
    mkl_fft:                1.0.1-py36h3010b51_0
    mkl_random:             1.0.1-py36h629b387_0
    more-itertools:         4.2.0-py36_0
    ncurses:                6.1-hf484d3e_0
    networkx:               2.1-py36_0
    numpy:                  1.14.5-py36hcd700cb_3
    numpy-base:             1.14.5-py36hdbf6ddf_3
    openssl:                1.0.2o-h20670df_0
    pcmsolver:              1.2.1-py36h8733eb9_0    psi4/label/dev
    pip:                    10.0.1-py36_0
    pluggy:                 0.6.0-py36hb689045_0
    psi4-dev:               1.2-py36ha969538_0      psi4/label/dev
    py:                     1.5.3-py36_0
    pybind11:               2.2.3-py36_0            psi4/label/dev
    pytest:                 3.6.2-py36_0
    python:                 3.6.6-hc3d631a_0
    readline:               7.0-ha6073c6_4
    setuptools:             39.2.0-py36_0
    simint:                 0.7-h642920c_1          psi4/label/dev
    six:                    1.11.0-py36h372c433_1
    sqlite:                 3.24.0-h84994c4_0
    tk:                     8.6.7-hc745277_3
    wheel:                  0.31.1-py36_0
    xz:                     5.2.4-h14c3975_4
    zlib:                   1.2.11-ha838bed_2

Proceed ([y]/n)? y


Downloading and Extracting Packages
gfortran_linux-64-7. |    9 KB | ##################################################################### | 100%
libefp-1.5.0         |  4.2 MB | ##################################################################### | 100%
libffi-3.2.1         |   43 KB | ##################################################################### | 100%
sqlite-3.24.0        |  1.8 MB | ##################################################################### | 100%
libcurl-7.60.0       |  495 KB | ##################################################################### | 100%
xz-5.2.4             |  366 KB | ##################################################################### | 100%
ca-certificates-2018 |  124 KB | ##################################################################### | 100%
libssh2-1.8.0        |  243 KB | ##################################################################### | 100%
libgcc-ng-7.2.0      |  6.1 MB | ##################################################################### | 100%
libstdcxx-ng-7.2.0   |  2.5 MB | ##################################################################### | 100%
mkl-include-2018.0.3 |  570 KB | ##################################################################### | 100%
mkl_fft-1.0.1        |  140 KB | ##################################################################### | 100%
gxx_linux-64-7.2.0   |    8 KB | ##################################################################### | 100%
wheel-0.31.1         |   62 KB | ##################################################################### | 100%
binutils_linux-64-7. |    8 KB | ##################################################################### | 100%
libedit-3.1.20170329 |  172 KB | ##################################################################### | 100%
py-1.5.3             |  135 KB | ##################################################################### | 100%
intel-openmp-2018.0. |  705 KB | ##################################################################### | 100%
gau2grid-1.1.0       | 1002 KB | ##################################################################### | 100%
python-3.6.6         | 29.4 MB | ##################################################################### | 100%
mkl_random-1.0.1     |  373 KB | ##################################################################### | 100%
tk-8.6.7             |  3.2 MB | ##################################################################### | 100%
expat-2.2.5          |  186 KB | ##################################################################### | 100%
numpy-base-1.14.5    |  4.1 MB | ##################################################################### | 100%
pip-10.0.1           |  1.8 MB | ##################################################################### | 100%
libint-1.2.1         | 29.4 MB | ##################################################################### | 100%
psi4-dev-1.2         |   10 KB | ##################################################################### | 100%
more-itertools-4.2.0 |   78 KB | ##################################################################### | 100%
ncurses-6.1          |  943 KB | ##################################################################### | 100%
pluggy-0.6.0         |   23 KB | ##################################################################### | 100%
pytest-3.6.2         |  300 KB | ##################################################################### | 100%
gdma-2.2.6           |  762 KB | ##################################################################### | 100%
numpy-1.14.5         |   94 KB | ##################################################################### | 100%
gfortran_impl_linux- |  8.9 MB | ##################################################################### | 100%
mkl-2018.0.3         | 198.7 MB | #################################################################### | 100%
certifi-2018.4.16    |  142 KB | ##################################################################### | 100%
jsonpickle-0.9.6     |   45 KB | ##################################################################### | 100%
pcmsolver-1.2.1      |  2.0 MB | ##################################################################### | 100%
six-1.11.0           |   21 KB | ##################################################################### | 100%
networkx-2.1         |  1.8 MB | ##################################################################### | 100%
decorator-4.3.0      |   15 KB | ##################################################################### | 100%
openssl-1.0.2o       |  3.4 MB | ##################################################################### | 100%
pybind11-2.2.3       |  113 KB | ##################################################################### | 100%
deepdiff-3.3.0       |   40 KB | ##################################################################### | 100%
atomicwrites-1.1.5   |   10 KB | ##################################################################### | 100%
zlib-1.2.11          |  101 KB | ##################################################################### | 100%
gcc_linux-64-7.2.0   |    9 KB | ##################################################################### | 100%
chemps2-1.8.7        |  2.0 MB | ##################################################################### | 100%
libgfortran-ng-7.2.0 |  1.2 MB | ##################################################################### | 100%
dkh-1.2              |  407 KB | ##################################################################### | 100%
libxc-4.0.2          |  5.8 MB | ##################################################################### | 100%
binutils_impl_linux- | 16.1 MB | ##################################################################### | 100%
mkl-devel-2018.0.3   |    6 KB | ##################################################################### | 100%
readline-7.0         |  1.1 MB | ##################################################################### | 100%
gcc_impl_linux-64-7. | 72.4 MB | ##################################################################### | 100%
ambit-0.2            |  401 KB | ##################################################################### | 100%
blas-1.0             |    6 KB | ##################################################################### | 100%
cmake-3.11.1         | 12.5 MB | ##################################################################### | 100%
attrs-18.1.0         |   43 KB | ##################################################################### | 100%
simint-0.7           |  9.6 MB | ##################################################################### | 100%
gxx_impl_linux-64-7. | 18.6 MB | ##################################################################### | 100%
setuptools-39.2.0    |  551 KB | ##################################################################### | 100%
bzip2-1.0.6          |  414 KB | ##################################################################### | 100%
hdf5-1.10.2          |  5.2 MB | ##################################################################### | 100%
Preparing transaction: done
Verifying transaction: done
Executing transaction: done
#
# To activate this environment, use:
# > source activate p4dev
#
# To deactivate an active environment, use:
# > source deactivate
#

[nike@cedar1 ~]$ source activate p4dev
(p4dev) [nike@cedar1 ~]$ conda activate p4dev
(p4dev) [nike@cedar1 ~]$ conda install libint am8 -c psi4/label/dev
Solving environment: done

## Package Plan ##

  environment location: /home/nike/.local/easybuild/software/2017/Core/miniconda3/4.3.27/envs/p4dev

  added / updated specs:
    - am8
    - libint


The following NEW packages will be INSTALLED:

    am8:    0.1-0            psi4/label/dev

The following packages will be DOWNGRADED:

    libint: 1.2.1-h87b9b30_4 psi4/label/dev --> 1.2.1-am8_1 psi4/label/dev [am8]

Proceed ([y]/n)? y

Preparing transaction: done
Verifying transaction: done
Executing transaction: done
(p4dev) [nike@cedar1 ~]$ conda list
# packages in environment at /home/nike/.local/easybuild/software/2017/Core/miniconda3/4.3.27/envs/p4dev:
#
# Name                    Version                   Build  Channel
am8                       0.1                           0    psi4/label/dev
ambit                     0.2                  he865b90_0    psi4/label/dev
atomicwrites              1.1.5                    py36_0
attrs                     18.1.0                   py36_0
binutils_impl_linux-64    2.28.1               had2808c_3
binutils_linux-64         7.2.0               had2808c_27
blas                      1.0                         mkl
bzip2                     1.0.6                h14c3975_5
ca-certificates           2018.03.07                    0
certifi                   2018.4.16                py36_0
chemps2                   1.8.7                he865b90_1    psi4/label/dev
cmake                     3.11.1               h307fef2_1
decorator                 4.3.0                    py36_0
deepdiff                  3.3.0                    py36_1    psi4/label/dev
dkh                       1.2                  h173d85e_2    psi4/label/dev
expat                     2.2.5                he0dffb1_0
gau2grid                  1.1.0                h035aef0_1    psi4/label/dev
gcc_impl_linux-64         7.2.0                habb00fd_3
gcc_linux-64              7.2.0               h550dcbe_27
gdma                      2.2.6                h0e1e685_6    psi4/label/dev
gfortran_impl_linux-64    7.2.0                hdf63c60_3
gfortran_linux-64         7.2.0               h550dcbe_27
gxx_impl_linux-64         7.2.0                hdf63c60_3
gxx_linux-64              7.2.0               h550dcbe_27
hdf5                      1.10.2               hba1933b_1
intel-openmp              2018.0.3                      0
jsonpickle                0.9.6                    py36_0    psi4/label/dev
libcurl                   7.60.0               h1ad7b7a_0
libedit                   3.1.20170329         h6b74fdf_2
libefp                    1.5.0                h0ecbdb1_1    psi4/label/dev
libffi                    3.2.1                hd88cf55_4
libgcc-ng                 7.2.0                hdf63c60_3
libgfortran-ng            7.2.0                hdf63c60_3
libint                    1.2.1                     am8_1  [am8]  psi4/label/dev
libssh2                   1.8.0                h9cfc8f7_4
libstdcxx-ng              7.2.0                hdf63c60_3
libxc                     4.0.2                h14c3975_1    psi4/label/dev
mkl                       2018.0.3                      1
mkl-devel                 2018.0.3                      1
mkl-include               2018.0.3                      1
mkl_fft                   1.0.1            py36h3010b51_0
mkl_random                1.0.1            py36h629b387_0
more-itertools            4.2.0                    py36_0
ncurses                   6.1                  hf484d3e_0
networkx                  2.1                      py36_0
numpy                     1.14.5           py36hcd700cb_3
numpy-base                1.14.5           py36hdbf6ddf_3
openssl                   1.0.2o               h20670df_0
pcmsolver                 1.2.1            py36h8733eb9_0    psi4/label/dev
pip                       10.0.1                   py36_0
pluggy                    0.6.0            py36hb689045_0
psi4-dev                  1.2              py36ha969538_0    psi4/label/dev
py                        1.5.3                    py36_0
pybind11                  2.2.3                    py36_0    psi4/label/dev
pytest                    3.6.2                    py36_0
python                    3.6.6                hc3d631a_0
readline                  7.0                  ha6073c6_4
setuptools                39.2.0                   py36_0
simint                    0.7                  h642920c_1    psi4/label/dev
six                       1.11.0           py36h372c433_1
sqlite                    3.24.0               h84994c4_0
tk                        8.6.7                hc745277_3
wheel                     0.31.1                   py36_0
xz                        5.2.4                h14c3975_4
zlib                      1.2.11               ha838bed_2
(p4dev) [nike@cedar1 ~]$ git clone https://github.com/psi4/psi4.git && cd psi4
Cloning into 'psi4'...
remote: Counting objects: 170671, done.
remote: Compressing objects: 100% (4/4), done.
remote: Total 170671 (delta 0), reused 2 (delta 0), pack-reused 170667
Receiving objects: 100% (170671/170671), 81.41 MiB | 1.06 MiB/s, done.
Resolving deltas: 100% (116372/116372), done.
Checking out files: 100% (8181/8181), done.
(p4dev) [nike@cedar1 psi4]$ psi4-path-advisor --gcc -DMAX_AM_ERI=8
usage: psi4-path-advisor [-h] [--psi4-compile] [--disable-addons]
                         [--disable-mkl] [--intel | --intel-multiarch | --gcc]
                         [--plugin-compile]
psi4-path-advisor: error: unrecognized arguments: -DMAX_AM_ERI=8

yes, it’s a downgrade b/c am8 pkg is older.

this forum doesn’t do backticks well. so -DMAX_AM_ERI=8 is an argument to cmake (which is the result of the psi4-path-advisor command), not to psi4-path-advisor itself. So (8) will be

{backtick}psi4-path-advisor --gcc{backtick} -DMAX_AM_ERI=8

or

psi4-path-advisor
{copy/paste result that starts with cmake} -DMAX_AM_ERI=8

Ok, it took me a long time to figure out how to re-start this procedure after already having done the first few steps and then having logged out part-way through and come back on a different day.

There was a command I had (which was a very lucky guess!) to add in order to continue where I left off.

To organize better for myself, the “current” state-of-the-art instructions are:

  1. module load miniconda3
  2. conda create -n p4dev psi4-dev python=3.6 -c psi4/label/dev
  3. source activate p4dev
  4. conda activate p4dev
  5. conda install libint am8 -c psi4/label/dev
  6. conda list to make sure libint has [am8] and there’s no gcc-5 or psi4 package itself anywhere.
  7. git clone https://github.com/psi4/psi4.git && cd psi4
  8. psi4-path-advisor --gcc -DMAX_AM_ERI=8
  9. cd objdir && make -jgetconf _NPROCESSORS_ONLN
  10. cd ~/.local/easybuild/software/2017/Core/miniconda3/4.3.27/bin/
  11. psi4 --test

At step 8, I get this:

-- Detecting CXX compile features - done
    CMake Error at CMakeLists.txt:13 (include):
      include could not find load file:

        psi4OptionsTools

    CMake Error at CMakeLists.txt:14 (include):
      include could not find load file:

        TestRestrict

    CMake Error at CMakeLists.txt:17 (include):
      include could not find load file:

        custom_color_messages

    CMake Error at CMakeLists.txt:18 (test_restrict):
      Unknown CMake command "test_restrict".

    -- Configuring incomplete, errors occurred!

So I am still struggling.
At this point I wonder if you could indeed make that psi4 conda package with am8, which I can install much easier, because this is taking me longer than I thought (I started this thread on 14 June, but actually I asked a question about the same thing back on 17 July 2017 Libint max angular momentum error , so it’s actually been 2 days short of 1 full year since I first attempted installing Psi4. It does NOT need to be updated nightly, I just need it once, I will not be using any features that are presently in flux, I just need to calculate the integrals and dump them to an FCIDUMP!

I guess I would still learn need to learn how to compile it myself in order to work my way up to AM11, since it appears there’s reluctance to make these bigg(er) conda packages. So I would still be interested in how to get past the above error even if one day an easy conda package were made available to do am8 with psi4 using just one “conda install” command. Would the rest of the procedure still be the same even with am9 ?

Dear Lori,
Regarding the error I reported in my most recent reply, is it reproducible, or do you think it’s something only I am getting?
With best wishes!
Nike

Dear Lori,
I have completed the calculations up to 6-zeta in CFOUR and wish to continue to 7-zeta and 8-zeta, for which I would like to compile Psi4 with am=8. I am getting an error at Step 8 of the procedure in my 15 June reply, is it something you could help me with?
With best wishes!
Nike