Molcas Forum

Nick

Member

Registered: 2020-05-25

Posts: 11

[SOLVED] GRID_IT installation

Hi,

I am attempting to install the GRID_IT submodule with OpenMolcas.

I've followed the instructions given in the manual, and in my directory/bin, grid_it.exe does exist. During the compilation, I've also checked that grid_it was enabled.

However, upon running a calculation, there is an error message "Requested module not available" in the section where &GRID_IT was supposed to be.

May I know how should I fix this?

Thank you,
Nick

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: [SOLVED] GRID_IT installation

That could be a missing grid_util.prgm grid_it.prgm in the data directory. Try rerunning "cmake .", "make" (and "make install" if you did).

Nick

Member

Registered: 2020-05-25

Posts: 11

Re: [SOLVED] GRID_IT installation

Indeed, the grid_util.prgm is missing. I've tried running "cmake .", "make" and "make install" again but it has still not been installed. However, grid_util_obj has been built during "make install". Is there another way to get grid_util.prgm installed?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: [SOLVED] GRID_IT installation

You could manually run:

cpp -P -Isrc/Driver src/grid_util/grid_it.prgm.src grid_it.prgm

and move the file with the rest. Did you get any warning message when running cmake? Try with a clean build directory.

Nick

Member

Registered: 2020-05-25

Posts: 11

Re: [SOLVED] GRID_IT installation

There were warning messages similar to the one below. I don't think this affects the grid_it installation though.

/scratch/hynl2/OpenMolcas/src/rassi/ntocalc.f(278): remark #8293: Recommended relationship between field width 'W', the number of fractional digits 'D' and the number of exponential digits 'E' in this edit descriptor is 'W>=D+E+5'.
        write (LU,'(5(2X,E10.4E2))')
--------------------------^
/scratch/hynl2/OpenMolcas/src/rassi/ntocalc.f(285): remark #8293: Recommended relationship between field width 'W', the number of fractional digits 'D' and the number of exponential digits 'E' in this edit descriptor is 'W>=D+E+5'.
        write (LU,'(5(2X,E10.4E2))')
--------------------------^
/scratch/hynl2/OpenMolcas/src/rassi/ntocalc.f(301): remark #8293: Recommended relationship between field width 'W', the number of fractional digits 'D' and the number of exponential digits 'E' in this edit descriptor is 'W>=D+E+5'.
        write (LU,'(10(2X,E10.4E2))')
---------------------------^
/scratch/hynl2/OpenMolcas/src/rassi/ntocalc.f(313): remark #8293: Recommended relationship between field width 'W', the number of fractional digits 'D' and the number of exponential digits 'E' in this edit descriptor is 'W>=D+E+5'.
        write (LU,'(10(2X,E10.4E2))')
---------------------------^
/scratch/hynl2/OpenMolcas/src/rassi/ntocalc.f(340): remark #8293: Recommended relationship between field width 'W', the number of fractional digits 'D' and the number of exponential digits 'E' in this edit descriptor is 'W>=D+E+5'.
         write (LU,'(5(2X,E10.4E2))')
---------------------------^
/scratch/hynl2/OpenMolcas/src/rassi/ntocalc.f(349): remark #8293: Recommended relationship between field width 'W', the number of fractional digits 'D' and the number of exponential digits 'E' in this edit descriptor is 'W>=D+E+5'.
         write (LU,'(5(2X,E10.4E2))')
---------------------------^
/scratch/hynl2/OpenMolcas/src/rassi/ntocalc.f(540): remark #8293: Recommended relationship between field width 'W', the number of fractional digits 'D' and the number of exponential digits 'E' in this edit descriptor is 'W>=D+E+5'.
       write(6,'(3E10.6E2,2I10)')Threshold,SquareSum(iPrintSym),
-------------------^

Checking the build/CMakeFiles/grid_util_obj.dir/src/grid_util/ directory, the only available files are

 charge_grid_it.f.o  fmove.f.o  grid_it.f.o  moeval.f.o  soadpt.f.o 

. grid_it.prgm.src is not found.

EDIT: I've found it in OpenMolcas/src/grid_util. However, this gives me the grid_it.prgm when I'm missing the grid_util.prgm.

Last edited by Nick (2020-05-26 10:32:21)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: [SOLVED] GRID_IT installation

My bad, I meant grid_it.prgm all along.

Nick

Member

Registered: 2020-05-25

Posts: 11

Re: [SOLVED] GRID_IT installation

grid_it.prgm has been installed, but the grid_it module is still not found during the calculations.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: [SOLVED] GRID_IT installation

Are you sure you are using the installed version of OpenMolcas? Check the log file, after the banner, is the directory in "Molcas:" the right one?

Nick

Member

Registered: 2020-05-25

Posts: 11

Re: [SOLVED] GRID_IT installation

Yes, the directory in "Molcas: " is the same as the directory defined for CMAKE_INSTALL_PREFIX.

EDIT: Thanks for your help, this program has been resolved after another re-installation (not sure what happened)

Last edited by Nick (2020-05-26 13:51:40)