Compiling LSDALTON in Cray

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alvarovm
Posts: 2
Joined: 25 Oct 2018, 00:09
First name(s): Alvaro
Last name(s): Vazquez
Affiliation: Argonne
Country: United States

Compiling LSDALTON in Cray

Post by alvarovm » 25 Oct 2018, 22:40

Hi,
I am trying to install LSDALTON (gotten from gitlab Oct 23 2018) in a Cray computer (Theta @ ALCF.anl.gov).
I successfully configured the code with:
./setup --fc=ftn --cc=cc --cxx=CC --cray --mpi
but when I 'make' I get the follow error:

Code: Select all


[ 64%] Built target ls_openrsp_wrapper
Scanning dependencies of target linearslib
[color=#008000]
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/average_util.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/LocTypes.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/ChargeLoc.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/ChargePrec.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/kurtosis.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/davidson_settings.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/fock-eval.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/scfopt-typedef.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/statistics.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/diag.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/LSDALTON_RESPONSE_type.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/soeo-typedef.F90.o
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/arh_debug.F90.o[/color]
[ 64%] Building Fortran object CMakeFiles/linearslib.dir/src/linears/configurationType.F90.o
/lus/theta-fs0/projects/catalyst/avazquez/soft/dalton/lsdalton/src/linears/configurationType.F90(36): error #7002: Error in opening the compiled module file.  Check INCLUDE paths.   [OPENRSP_F]
use ls_openrsp_wrapper, only: openrsp_input_t
----^
/lus/theta-fs0/projects/catalyst/avazquez/soft/dalton/lsdalton/src/linears/configurationType.F90(152): error #6406: Conflicting attributes or multiple declaration of name.   [OPENRSP_INPUT_T]
   type(openrsp_input_t) ls_openrsp_input
--------^
/lus/theta-fs0/projects/catalyst/avazquez/soft/dalton/lsdalton/src/linears/configurationType.F90(36): error #6580: Name in only-list does not exist or is not accessible.   [OPENRSP_INPUT_T]
use ls_openrsp_wrapper, only: openrsp_input_t
------------------------------^
compilation aborted for /lus/theta-fs0/projects/catalyst/avazquez/soft/dalton/lsdalton/src/linears/configurationType.F90 (code 1)
CMakeFiles/linearslib.dir/build.make:61: recipe for target 'CMakeFiles/linearslib.dir/src/linears/configurationType.F90.o' failed
make[3]: *** [CMakeFiles/linearslib.dir/src/linears/configurationType.F90.o] Error 1
CMakeFiles/linearslib.dir/build.make:77: recipe for target 'CMakeFiles/linearslib.dir/src/linears/configurationType.F90.o.provides' failed
make[2]: *** [CMakeFiles/linearslib.dir/src/linears/configurationType.F90.o.provides] Error 2
CMakeFiles/Makefile2:1546: recipe for target 'CMakeFiles/linearslib.dir/all' failed
make[1]: *** [CMakeFiles/linearslib.dir/all] Error 2
Makefile:160: recipe for target 'all' failed
make: *** [all] Error 2
In principle ls_openrsp_wrapper is built, right?

Do you have any idea how to solve this?
Thanks
Alvaro

simensr
Posts: 182
Joined: 28 Aug 2013, 09:54
First name(s): Simen
Middle name(s): Sommerfelt
Last name(s): Reine
Affiliation: University of Oslo
Country: Norway

Re: Compiling LSDALTON in Cray

Post by simensr » 26 Oct 2018, 11:27

Dear Alvaro,

Thanks for your feedback.

This problem should now have been fixed with the latest merge. The following should solve it:

```
git pull
git submodule update --init --recursive
cd build
make
```

Great if you can let us know if this solves it.

Best regards,
Simen

simensr
Posts: 182
Joined: 28 Aug 2013, 09:54
First name(s): Simen
Middle name(s): Sommerfelt
Last name(s): Reine
Affiliation: University of Oslo
Country: Norway

Re: Compiling LSDALTON in Cray

Post by simensr » 26 Oct 2018, 11:33

PS:

1. you might want to add OpenMP (`--omp`) for better performance

2. we are now on the verge of making a new release (scheduled in November, ongoing work on branch `release/2018`)

3. please also note that it has been some time since we have tested the code using cray

Simen

alvarovm
Posts: 2
Joined: 25 Oct 2018, 00:09
First name(s): Alvaro
Last name(s): Vazquez
Affiliation: Argonne
Country: United States

Re: Compiling LSDALTON in Cray

Post by alvarovm » 31 Oct 2018, 19:19

Dear Simen,
Thanks! this solved the problem. Also, thanks for the `omp` advise.

I am looking forward for the new release.
All the best,
Alvaro

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