Molcas Forum

chemphys

Member

Registered: 2020-11-10

Posts: 27

Installing on Cray environment with cmake

Hello,
I have been using OpenMolcas on another system and it works great, but I am trying to set it up on a Cray system and am wondering if this is possible?

I have a cmake 3.5 version, but cmake fails and says I need a higher version:

-- The Fortran compiler identification is Cray 8.6
-- The C compiler identification is Cray 8.6
-- Cray Programming Environment 2.5.13 Fortran
-- Check for working Fortran compiler: /opt/cray/pe/craype/2.5.13/bin/ftn
-- Check for working Fortran compiler: /opt/cray/pe/craype/2.5.13/bin/ftn  -- works
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Checking whether /opt/cray/pe/craype/2.5.13/bin/ftn supports Fortran 90
-- Checking whether /opt/cray/pe/craype/2.5.13/bin/ftn supports Fortran 90 -- yes
-- Cray Programming Environment 2.5.13 C
-- Check for working C compiler: /opt/cray/pe/craype/2.5.13/bin/cc
-- Check for working C compiler: /opt/cray/pe/craype/2.5.13/bin/cc -- works
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
CMake Error at CMakeLists.txt:25 (cmake_minimum_required):
  CMake 3.12.0 or higher is required.  You are running version 3.5.2


-- Configuring incomplete, errors occurred!

Any other higher cmake version I have on the cray system is not compatible with the Cray environment and ends in error (cmake/gcc, cmake/intel).  Is there a different way to compile OpenMolcas in this environment?

-- The Fortran compiler identification is Cray 8.6
-- The C compiler identification is Cray 8.6
-- Cray Programming Environment 2.5.13 Fortran
-- Check for working Fortran compiler: /opt/cray/pe/craype/2.5.13/bin/ftn
-- Check for working Fortran compiler: /opt/cray/pe/craype/2.5.13/bin/ftn  -- works
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Checking whether /opt/cray/pe/craype/2.5.13/bin/ftn supports Fortran 90
-- Checking whether /opt/cray/pe/craype/2.5.13/bin/ftn supports Fortran 90 -- yes
-- Cray Programming Environment 2.5.13 C
-- Check for working C compiler: /opt/cray/pe/craype/2.5.13/bin/cc
-- Check for working C compiler: /opt/cray/pe/craype/2.5.13/bin/cc -- works
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Detecting C compile features
-- Detecting C compile features - done
-- Found PythonInterp: /usr/bin/python3 (found suitable version "3.4.6", minimum required is "3.0") 
Configuring compilers:
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: v20.10-238-g1ecd1be2
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
CMake Error at CMakeLists.txt:955 (message):
  unsupported C compiler: Cray


-- Configuring incomplete, errors occurred!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Installing on Cray environment with cmake

It's not supported, and it hasn't been tested as far as I know. It may be just a matter of adding a new compiler section, or there may be other things to fix.

valera

Administrator

Registered: 2015-11-03

Posts: 129

Re: Installing on Cray environment with cmake

chemphys, cmake in openmolcas has no support of anything beyond trivial. if you are interested, I can send you configuration file for Cray from Molcas (which worked a while ago), which might be helpful in installation (but you need to know how to tweak cmake).