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