install_orca.sh

# 1. openmpi-2.1.5 /home/qasdfgtyuiop/program/openmpi/
cd ~
mkdir program
cd program/
wget https://download.open-mpi.org/release/open-mpi/v2.1/openmpi-2.1.5.tar.gz
tar -zxvf openmpi-2.1.5.tar.gz
rm openmpi-2.1.5.tar.gz
cd openmpi-2.1.5/
./configure --prefix="/home/qasdfgtyuiop/program/openmpi"
make # take a while
make install # take a while

# add Path
export PATH="/home/qasdfgtyuiop/program/openmpi/bin:/home/qasdfgtyuiop/program/orca:$PATH"
export LD_LIBRARY_PATH="/home/qasdfgtyuiop/program/openmpi/lib:/home/qasdfgtyuiop/program/orca:$LD_LIBRARY_PATH"

export PATH="/home/qasdfgtyuiop/program/orca:$PATH"
export LD_LIBRARY_PATH="/home/qasdfgtyuiop/program/orca:$LD_LIBRARY_PATH"

source ~/.bashrc
which mpirun # /home/qasdfgtyuiop/program/openmpi/bin/mpirun
mpiexec -V # mpiexec (OpenRTE) 2.1.5

# 2. orca
cd ~/program/
wget https://yyrcd-1256568788.cos.na-siliconvalley.myqcloud.com/yyrcd/2019-05-27-orca_4_1_2_linux_x86-64_shared_openmpi215.tar.xz
tar -xvf 2019-05-27-orca_4_1_2_linux_x86-64_shared_openmpi215.tar.xz
rm 2019-05-27-orca_4_1_2_linux_x86-64_shared_openmpi215.tar.xz
mv orca_4_1_2_linux_x86-64_shared_openmpi215/ orca/

# Path is already added.

input.inp
```
! B3LYP def2-SVP Opt PAL4
# My first ORCA calculation
*xyz 0 1
C         -0.02262        0.62651        0.40646
C          0.87523        1.83107        0.10319
H          0.37864        2.77041        0.42764
H          1.09034        1.89773       -0.98520
H          1.83652        1.74040        0.65269
C          0.67355       -0.67632       -0.00231
H          0.88264       -0.68531       -1.09388
H          0.03125       -1.54815        0.24584
H          1.63324       -0.78640        0.54641
C         -1.36659        0.76504       -0.31717
H         -0.21342        0.59579        1.50189
H         -1.88043        1.69623        0.00390
H         -2.02467       -0.09556       -0.07118
H         -1.21924        0.79932       -1.41828
*
```
/home/qasdfgtyuiop/program/orca/orca input.inp


# slurm
#!/bin/bash
#SBATCH -t 00:10:00
#SBATC -n 1
#SBATCH --ntasks-per-node=4
export PATH="/home/qasdfgtyuiop/program/orca:$PATH"
export LD_LIBRARY_PATH="/home/qasdfgtyuiop/program/orca:$LD_LIBRARY_PATH"

module load intel/2018  openmpi/3.1.2
/home/qasdfgtyuiop/program/orca/orca input.inp