# orca

## install

```shell
    1  ls
    2  cd /root/
    3  ls
    4  apt update
    5  tar -xf openmpi-4.1.6.tar.bz2
    6  apt install bzip2 -y
    7  tar -xf openmpi-4.1.6.tar.bz2
    8  mkdir -p /sob/openmpi416
    9  ./configure --prefix=/sob/openmpi416 --disable-builtin-atomics
   10  cd openmpi-4.1.6
   11  ./configure --prefix=/sob/openmpi416 --disable-builtin-atomics
   12  sudo apt install linux-headers-$(uname -r) build-essential
   13  apt install linux-headers-$(uname -r) build-essential
   14  apt update
   15  sudo add-apt-repository ppa:ubuntu-toolchain-r/test
   16  add-apt-repository ppa:ubuntu-toolchain-r/test
   17  apt install build-essential -y
   18  add-apt-repository ppa:ubuntu-toolchain-r/test
   19  sudo apt-get update
   20  sudo apt-get install gcc-12 g++-12 -y
   21  apt-get install gcc-12 g++-12 -y
   22  update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-12 12
   23  update-alternatives --install /usr/bin/g++ g++ /usr/bin/g++-12 12
   24  update-alternatives --config gcc
   25  gcc --version
   26  g++ --version
   27  ./configure --prefix=/sob/openmpi416 --disable-builtin-atomics
   28  make all install -j
   29  make clean
   30  make
   31  make install
   32  vim ~/.bashrc
   33  vi ~/.bashrc
   34  nano  ~/.bashrc
   35  apt install -y vim
   36  vim ~/.bashrc
   37  source ~/.bashrc
   38  mpiexec -V
   39  cd ~
   40  ls
   41  tar -xf orca_6_0_0_linux_x86-64_avx2_shared_openmpi416.tar
   42  tar -xf orca_6_0_0_linux_x86-64_avx2_shared_openmpi416.tar.xz
   43  ls
   44  cd orca_6_0_0_shared_openmpi416_avx2/
   45  ls
   46  cd ..
   47  ls
   48  cd orca_6_0_0_shared_openmpi416_avx2/
   49  pwd
   50  vim ~/.bashrc
   51  source ~/.bashrc
   52  /sob/orca600/orca test.inp > test.out
   53  /root/orca_6_0_0_shared_openmpi416_avx2/orca test.inp > /root/test.out
   54  ls
   55  rm -rf test.out
   56  cd ..
   57  ls
   58  vim test.inp
   59  /root/orca_6_0_0_shared_openmpi416_avx2/orca test.out > test.out
   60  /root/orca_6_0_0_shared_openmpi416_avx2/orca test.inp > test.out
   61  vim ~/.bashrc
   62  source ~/.bashrc
   63  /root/orca_6_0_0_shared_openmpi416_avx2/orca test.inp > test.out
   64  apt-get update
   65  apt-get install -y openssh-client
   66  /root/orca_6_0_0_shared_openmpi416_avx2/orca test.inp > test.out
   67  cat test.out
   68  history > history.txt
```

## [grid](https://www.moldiscovery.com/software/grid/)




## [gamess](https://www.msg.chem.iastate.edu/gamess/)




## [Firefly](http://classic.chem.msu.su/gran/gamess/index.html)