ORCA

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Installing ORCA-5.0.4 on Rocky Linux 8 with OpenMPI

ORCA is a general-purpose quantum chemistry package that is free of charge for academic users. The Project and Download Website can be found at ORCA Forum. The current version is 5.0.4.

The current prerequisites that I have used were OpenMPI-4.1.1 and System GNU which is 8.5.

Unless I have missed something, the packages of ORCA-5.0.4 has been split into 3 different packages which you have to untar and combine together

  • orca_5_0_4_linux_x86-64_openmpi411_part1
  • orca_5_0_4_linux_x86-64_openmpi411_part2
  • orca_5_0_4_linux_x86-64_openmpi411_part3

How do I untar the packages?

The first thing is to untar all the packages separately first. Assuming you are untarring at the /usr/local/

$ tar -xf orca_5_0_4_linux_x86-64_openmpi411_part1.tar.xz
$ tar -xf orca_5_0_4_linux_x86-64_openmpi411_part2.tar.xz
$ tar -xf orca_5_0_4_linux_x86-64_openmpi411_part3.tar.xz

How do I do with all the untarred packages?

Copy all the untar files into /usr/local/orca-5.0.4. 

cp -rv ../orca_5_0_4_linux_x86-64_openmpi411_part1/* .
cp -rv ../orca_5_0_4_linux_x86-64_openmpi411_part2/* .
cp -rv ../orca_5_0_4_linux_x86-64_openmpi411_part3/* .

How to Compile OpenMPI-4.1.1?

Although the Compiling OpenMPI-4.1.5 for ROCEv2 with GNU-8.5 is of a higher version of OpenMPI, the principle and parameters can still be used.

How do I Put them Together?

If you are not using the Module Environment, you can consider installing. For more information do take a look at Installing Environment Modules on Rocky Linux 8.5. All you need to do is then is to load the additional module such as OpenMPI as a prerequisites. Alternatively, you can set the PATH, LD_LIBRARY_PATH of OpenMPI something like this.

export OPENMPI_HOME=/usr/local/openmpi-4.1.1
export PATH=$PATH:$OPENMPI_HOME/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$OPENMPI_HOME/lib:$OPENMPI_HOME/lib64
export MANPATH=$MANPATH:$OPENMPI_HOME/share
export PATH=$PATH:/usr/local/orca-5.0.4

If you are using without Module Environment, you may want to 

orca $INPUT > $OUTPUT

References:

  1. Installing ORCA
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Compiling ORCA-4.2.1 with OpenMPI-3.1.4

ORCA is a general-purpose quantum chemistry package that is free of charge for academic users. The Project and Download Website can be found at ORCA Forum

You have to register yourself before you can participate in the forum or download ORCA-4.2.1. The current latest version for ORCA is 5.0.3. The package you might want to consider is ORCA 4.2.1, Linux, x86-64, .tar.xz Archive

Prerequisites that I use.

Unpacking ORCA-4.2.1

% tar -xvf orca_4_2_1_linux_x86-64_openmpi314.tar.xz
.....
.....
orca_4_2_1_linux_x86-64_openmpi314/autoci_rhf_poly1_sigma
orca_4_2_1_linux_x86-64_openmpi314/orca_eprnmr_mpi
orca_4_2_1_linux_x86-64_openmpi314/autoci_uhf_poly1_sigma
orca_4_2_1_linux_x86-64_openmpi314/orca_casscf
orca_4_2_1_linux_x86-64_openmpi314/autoci_iprocisd_sigma_alpha_doublet_mpi
orca_4_2_1_linux_x86-64_openmpi314/autoci_rohf_cisd_product
orca_4_2_1_linux_x86-64_openmpi314/orca_gstep
orca_4_2_1_linux_x86-64_openmpi314/contrib/
orca_4_2_1_linux_x86-64_openmpi314/contrib/G2_MP2.cmp
orca_4_2_1_linux_x86-64_openmpi314/contrib/W2_2.cmp
orca_4_2_1_linux_x86-64_openmpi314/contrib/G2_MP2_SV.cmp
orca_4_2_1_linux_x86-64_openmpi314/contrib/G2_MP2_SVP.cmp
orca_4_2_1_linux_x86-64_openmpi314/orca4.2-eula.pdf
orca_4_2_1_linux_x86-64_openmpi314/Third_Party_Licenses_ORCA_4.2.pdf

Running ORCA. If your environment has Module Environment

% module load openmpi/3.1.4/gcc-6.5.0

If not, you have to pacify PATH and LD_LIBRARY_PATH, MANPATH

export PATH=$PATH:$OPENMPI_HOME/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$OPENMPI_HOME/lib:$OPENMPI_HOME/lib64
export MANPATH=$MANPATH:$OPENMPI_HOME/share

Typical Input file

Calling ORCA requires full pathing

/usr/local/orca_4_2_1_linux_x86-64_openmpi314/orca $INPUT > $OUTPUT "--bind-to core --verbose"

For Input File usage, you may want to take a look at the ORCA 4.2.1 Manual found when you unpack or you can look at it online at orca_manual_4_2_1.pdf (enea.it) .

For example…….

! B3LYP def2-SVP SP
%tddft
tda false
nroots 50
triplets true
end
%pal
nprocs 32
end

* xyz 0 1 fac_irppy3.xyz
  Ir        0.00000        0.00000        0.03016
   N       -1.05797        1.55546       -1.09121
   N        1.87606        0.13850       -1.09121
.....
.....