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#1 2022-05-19 19:11:14

chemphys
Member
Registered: 2020-11-10
Posts: 27

Adding GRID_IT to Openmolcas

Hello,
I have downloaded grid_it from sourcecode.  I tried

git submodule update --init External/grid_it

but that failed, so then I downloaded grid_it from source:

git clone https://git.code.sf.net/p/gridit/code

and then moved this folder to Openmolcas/External.  I have not compiled it.

Then, I create the build directory, turn on Tools, and try to turn on grid_it:

cmake -DLINALG=MKL -DGRID_IT=ON -DTOOLS=ON ../../OpenMolcas/

I get the error:

-- The Fortran compiler identification is Intel 19.1.3.20200925
-- The C compiler identification is Intel 19.1.3.20200925
-- Cray Programming Environment 2.7.5 Fortran
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /opt/cray/pe/craype/2.7.5/bin/ftn - skipped
-- Checking whether /opt/cray/pe/craype/2.7.5/bin/ftn supports Fortran 90
-- Checking whether /opt/cray/pe/craype/2.7.5/bin/ftn supports Fortran 90 - yes
-- Cray Programming Environment 2.7.5 C
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /opt/cray/pe/craype/2.7.5/bin/cc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Found Python: /usr/bin/python3.6 (found version "3.6.12") found components: Interpreter 
Configuring compilers:
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: v22.02-292-g74a4f42df
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
Configuring HDF5 support:
-- Could NOT find HDF5 (missing: HDF5_LIBRARIES HDF5_INCLUDE_DIRS C) (found version "")
-- HDF5 not found, it will be deactivated
Configuring linear algebra libraries:
-- Using Intel Math Kernel Library (MKL)
-- MKLROOT = /opt/intel/compilers_and_libraries_2020.4.304/linux/mkl
-- MKL_INCLUDE_PATH = /opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/include
-- MKL_LIBRARY_PATH = /opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64
-- LINALG_LIBRARIES: /opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64/libmkl_intel_ilp64.so;/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64/libmkl_core.so;/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/lib/intel64/libmkl_sequential.so
Configuring Libxc:
-- Configuring built-in Libxc
-- Libxc_INCLUDE_DIRS: /OpenMolcas/build/External/Libxc_install/include
-- Libxc_LIBRARIES: xcf03;xc
Gromacs interface DISABLED
BLOCK interface DISABLED
CHEMPS2 interface DISABLED
MSYM support DISABLED
QCMaquis DMRG support DISABLED
NECI interface DISABLED
EFP interface DISABLED
GEN1INT support DISABLED
libwfa support DISABLED
NEVPT2 support DISABLED
MolGUI DISABLED
Configuring runtime environment settings:
-- DEFMOLCASMEM:  2048
-- DEFMOLCASDISK: 20000
-- RUNSCRIPT:    $program $input
-- RUNBINARY:    $program
-- RUNBINARYSER: $program
Build type: Release
-- C compiler: /opt/cray/pe/craype/2.7.5/bin/cc
-- C compiler flags:  -std=gnu99 -gcc-sys  -O2
-- Fortran compiler: /opt/cray/pe/craype/2.7.5/bin/ftn
-- Fortran compiler flags:   -fpp -i8 -heap-arrays  -O2 -fno-alias -traceback
-- Definitions: _MOLCAS_;_I8_;_LINUX_
-- Debug definitions: 
CMake Warning at CMakeLists.txt:2740 (message):
  RHODYN program requires HDF5 interface, disabled


Configuring tools:
-- CIsandbox: added to targets
-- Coord: ignored (no CMake support)
-- analyze_molcas: ignored (no CMake support)
-- dynamixtools: added to targets
-- extra_tests: ignored (no CMake support)
-- format_basis: ignored (no CMake support)
-- grid2cube: added to targets
-- gridit: ignored (no CMake support)
-- job2asc: added to targets
-- mort: added to targets
-- patch2tinker: ignored (no CMake support)
-- pymolcas: added to targets
-- rf2asc: added to targets
-- rysroots: ignored (no CMake support)
-- syntax: ignored (no CMake support)
-- verify: ignored (no CMake support)
Definitions: -D_MOLCAS_;-D_I8_;-D_LINUX_
Configuring documentation
-- Sphinx compiler: no sphinx-build available, documentation disabled
Install directory: /opt/OpenMolcas
-- Configuring done
-- Generating done
CMake Warning:
  Manually-specified variables were not used by the project:

    GRID_IT


-- Build files have been written to: 

It fails to create grid_it in the tools section.  Why is it not detecting grid_it in OpenMolcas/External/grid_it?  Do I need to do something special first to specify the path?  Thanks for any insight!

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#2 2022-05-20 08:46:33

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 865

Re: Adding GRID_IT to Openmolcas

grid_it is included in OpenMolcas since a few releases back, you don't need any external source or setting. Look in the bin directory after compilation.

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