Molcas Forum

woland

Member

Registered: 2022-10-05

Posts: 1

Paralel OpenMolcas installation - problem with lapack

Hi to all!
I have little experience installing software on linux platforms, so if the question is trivial, please bear with us.

I am trying to install a parallel version of OpenMolcas on a server where I do not have administrator rights (for my own use).

In the target directory, I issued the following commands:

$ module load mpi/mpich-x86_64 
$ module load compilers/gcc-11.3.0 
$ FC=/lib64/mpich/bin/mpif77
$ CC=/lib64/mpich/bin/mpicc 

cmake3 -DMPI=ON -DGA=ON -DGA_BUILD=ON ~/downloads/OpenMolcas-master

The result is:

-- The Fortran compiler identification is GNU 11.3.0
-- The C compiler identification is GNU 4.8.5
-- Check for working Fortran compiler: /lib64/mpich/bin/mpif77
-- Check for working Fortran compiler: /lib64/mpich/bin/mpif77 - works
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Checking whether /lib64/mpich/bin/mpif77 supports Fortran 90
-- Checking whether /lib64/mpich/bin/mpif77 supports Fortran 90 - yes
-- Check for working C compiler: /lib64/mpich/bin/mpicc
-- Check for working C compiler: /lib64/mpich/bin/mpicc - works
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Detecting C compile features
-- Detecting C compile features - done
-- Found Python: /usr/bin/python3.6 (found version "3.6.8") found components: Interpreter 
Configuring compilers:
Detecting Molcas version info:
-- OPENMOLCAS_VERSION: o6cb19f1e89142c ?
Detecting system info:
-- OS: Linux-x86_64
-- ADDRMODE: 64
-- PLATFORM: LINUX64
Configuring with MPI parallellization:
-- Found MPI_C: /lib64/mpich/bin/mpicc (found version "3.0") 
-- Found MPI_Fortran: /lib64/mpich/bin/mpif77 (found version "3.0") 
-- Found MPI: TRUE (found version "3.0")  
-- MPI_C_INCLUDE_PATH: 
-- MPI_Fortran_INCLUDE_PATH: 
-- MPI_C_LIBRARIES: 
-- MPI_Fortran_LIBRARIES: 
-- MPIEXEC: /usr/lib64/mpich/bin/mpiexec
-- MPI_IMPLEMENTATION: mpich
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 internal LAPACK+BLAS libraries (SLOW!)
-- LINALG_LIBRARIES: lapack;blas
Configuring Libxc:
-- Configuring built-in Libxc
-- Libxc_INCLUDE_DIRS: /home/users/lwolanski/soft/openmolcas/External/Libxc_install/include
-- Libxc_LIBRARIES: xcf03;xc
Configuring built-in Global Arrays library:
-- GA_INCLUDE_PATH: /home/users/lwolanski/soft/openmolcas/External/GlobalArrays_install/include/ga
-- GA_LIBRARIES: ga;armci
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:    /usr/lib64/mpich/bin/mpiexec -n $MOLCAS_NPROCS  $program
-- RUNBINARYSER: $program
Build type: Release
-- C compiler: /lib64/mpich/bin/mpicc
-- C compiler flags:  -std=gnu99  -O2
-- Fortran compiler: /lib64/mpich/bin/mpif77
-- Fortran compiler flags:  -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fmax-stack-var-size=1048576 -O2
-- Definitions: _MOLCAS_;_I8_;_LINUX_;_MOLCAS_MPP_;_NEED_EXPLICIT_MPI_INTERFACE_;_GA_
-- Debug definitions: 
CMake Warning at CMakeLists.txt:2744 (message):
  RHODYN program requires HDF5 interface, disabled

-- pymolcas: added to targets
fatal: Not a git repository (or any parent up to mount point /home/users)
Stopping at filesystem boundary (GIT_DISCOVERY_ACROSS_FILESYSTEM not set).
Definitions: -D_MOLCAS_;-D_I8_;-D_LINUX_;-D_MOLCAS_MPP_;-D_NEED_EXPLICIT_MPI_INTERFACE_;-D_GA_
Configuring documentation
-- Sphinx compiler: no sphinx-build available, documentation disabled
Install directory: /opt/OpenMolcas
-- Configuring done
-- Generating done
-- Build files have been written to: /home/users/lwolanski/soft/openmolcas

At this step the result is generally positive. But... after

make

command there is an error:

Scanning dependencies of target lapack
[  0%] Building Fortran object CMakeFiles/lapack.dir/src/LinAlg_internal/la_constants_.F90.o
[  0%] Building Fortran object CMakeFiles/lapack.dir/src/LinAlg_internal/la_xisnan_.F90.o
[  0%] Building Fortran object CMakeFiles/lapack.dir/src/LinAlg_internal/lapack.f.o
/home/users/lwolanski/downloads/OpenMolcas-master/src/Include/lapack.fh:31:2:

   31 | #include "dgebak.f"
      |  1~~~~~~~~~~~
Fatal Error: dcombssq.f: No such file or directory
compilation terminated.
make[2]: *** [CMakeFiles/lapack.dir/src/LinAlg_internal/lapack.f.o] Error 1
make[1]: *** [CMakeFiles/lapack.dir/all] Error 2
make: *** [all] Error 2

What important - independent installation of lapack + blas doesn't make any problems.

So what am I doing wrong?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: Paralel OpenMolcas installation - problem with lapack

Do you have an up-to-date lapack? Run "git submodule update External/lapack"

vkj

Member

Registered: 2019-04-10

Posts: 25

Re: Paralel OpenMolcas installation - problem with lapack

Also if the server is an HPC server its highly unlikely that a math library including blas/lapack like MKL(Intel) or AOCL(Amd) dont exist. So for a usable molcas install u should load them through module files. and then run cmake with additional option of -DLINALG=MKL or -DLINALG=AOCL.

Additionally the GA_BUILD might not work. In this case I suggest you  to compile GA on ur own and export the install path as GAROOT.