…
mdkir /tmp/matlab matlab
su root
mount R2015b_glnxa64.iso /tmp/matlab
cp -r /tmp/matlab/* matlab/
unmount /tmp/matlab
cd matlab
mkdir -p /usr/local/matlab/mylic
cp ../crack/Matlab_R2015b_glnxa64.lic /usr/local/matlab/mylic/
cp installer_input.txt input.ini
#### vi input.ini
destinationFolder=/usr/local/matlab
fileInstallationKey=xxxxx-xxxxx-xxxxx-xxxxx-xxxxx
agreeToLicense=yes
outputFile=/tmp/matlab.log
mode=silent
activationPropertiesFile=/usr/local/matlab/mylic/active.ini
licensePath= /usr/local/matlab/mylic/Matlab_R2015b_glnxa64.lic
####
#### vi /usr/local/matlab/mylic/active.ini
isSilent=true
activateCommand=activateOffline
licenseFile=/usr/local/matlab/mylic/Matlab_R2015b_glnxa64.lic
####
cd ..
matlab/install -inputFile matlab/input.ini
cd crack
cp lib* /usr/local/matlab/bin/glnxa64/
/usr/local/matlab/bin/activate_matlab.sh -isSilent -propertiesFile /usr/local/matlab/mylic/active.ini
## On Tycloud (sugon CPU)
Add `HygonGenuine Family * Model * mkl.so mklcompat.so` to bin/glnxa64/lapack.spec and bin/glnxa64/blas.spec
## Set Environment Variable
export MATLABROOT=/usr/local/matlab
export PATH=$MATLABROOT/bin:$PATH
export LD_LIBRARY_PATH=$MATLABROOT/runtime/glnxa64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MATLABROOT/bin/glnxa64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MATLABROOT/sys/os/glnxa64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MATLABROOT/sys/java/jre/glnxa64/jre/lib/amd64/native_threads:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MATLABROOT/sys/java/jre/glnxa64/jre/lib/amd64/server:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MATLABROOT/sys/java/jre/glnxa64/jre/lib/amd64:$LD_LIBRARY_PATH
export XAPPLERSDIR=$MATLABROOT/X11/app-defaults
### load Environment Variable for matlab
### Load openmpi
. ~muyw/.soft/envs/env_ompi ompi.g7
mdir /home/muyw/.share
cd /home/muyw/.share
unzip Nanodcal2021A.zip
cd Nanodcal2021A/Nanodcal
matlab -nodisplay
mex -setup
nanodcal -install
#### Set Environment Variable
export NDHOME=/home/muyw/.share/Nanodcal2021A
export MATLABPATH=$NDHOME/Nanodcal:$NDHOME/Nanodcal/classes/toplevel:$MATLABPATH
#### Example
mpirun -np 16 matlab -nodisplay -r "nanodcal -parallel -doexit scf.input"
## package NanoDcal
cd /home/muyw/.share
mkdir mcr mcr.src
cd mcr.src
unzip /****/MatlabR2015B/toolbox/compiler/deploy/glnxa64/MCRInstaller.zip
./install -mode silent -agreeToLicense yes -destinationFolder /usr/local/matlab/MCR
cd /home/muyw/.share/Nanodcal2021A
matlab -nodisplay
mcc -m nanodcal -a Nanodcal/classes -a Nanodcal/nanodcalversion.txt -a Nanodcal/generaldata
### Set Environment Variable for matlab MCR
export MCRHOME=/usr/local/matlab/MCR/v90
export LD_LIBRARY_PATH=$MCRHOME/runtime/glnxa64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MCRHOME/bin/glnxa64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MCRHOME/sys/os/glnxa64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=$MCRHOME/sys/opengl/lib/glnxa64:$LD_LIBRARY_PATH
### Set Environment Variable
export NDHOME=/root/soft/NanoDcal
export PATH=$NDHOME:$PATH
### Example
export OMP_NUM_THREADS=4
mpirun -np 4 nanodcal -l ${NDHOME}/Nanodcal/license -parallel -doexit scf.input
chmod a+rx /home/muyw/.share
chmod a+rx /home/muyw/.share/Nanodcal2021A/nanodcal
### Server Node
su root
yum install -y nfs-utils rpcbind
systemctl enable rpcbind
systemctl enable nfs-server
systemctl start rpcbind
systemctl start nfs-server
## vi /etc/sysconfig/nfs
RQUOTAD_PORT=996
LOCKD_TCPPORT=33993
LOCKD_UDPPORT=33993
MOUNTD_PORT=976
STATED_PORT=40004
systemctl restart rpcbind
systemctl restart nfs
## 111 for rpcbind, 2049 for nfs,
firewall-cmd --permanent --add-port=111/tcp
firewall-cmd --permanent --add-port=111/udp
firewall-cmd --permanent --add-port=2049/tcp
firewall-cmd --permanent --add-port=2049/udp
firewall-cmd --permanent --add-port=996/tcp
firewall-cmd --permanent --add-port=996/udp
firewall-cmd --permanent --add-port=33993/tcp
firewall-cmd --permanent --add-port=33993/udp
firewall-cmd --permanent --add-port=976/tcp
firewall-cmd --permanent --add-port=976/udp
firewall-cmd --permanent --add-port=40004/tcp
firewall-cmd --permanent --add-port=40004/
#firewall-cmd --permanent --remove-port=40001/tcp
firewall-cmd --reload
firewall-cmd --list-all
## vi /etc/exports
/home/muyw/.share/ 192.168.8.201/24(ro,no_root_squash,no_all_squash,sync)
systemctl restart nfs-server
showmount -e 192.168.8.201
### Client Node
yum install nfs-utils
sudo -u muyw mkdir /home/muyw/.share/
sudo mount -t nfs 192.168.8.201:/home/muyw/.share /home/muyw/.share/
Add to rc.local:
mount -t nfs 192.168.8.201:/home/muyw/.share /home/muyw/.share/
## NFS down
### at server
sudo systemctl status nfs-server
sudo systemctl restart nfs-server
sudo showmount -e 192.168.8.201
### at client
sudo mount -l
sudo umount -f /home/muyw/.share/
sudo mount -t nfs 192.168.8.201:/home/muyw/.share /home/muyw/.share/
# Download latest Octave from <https://www.gnu.org/software/octave/>
tar -xvf octave-6.4.0.tar.gz
# Add gnuplot to PATH
./configure --prefix=/home/muyw/.soft/octave LDFLAGS="-L/home/ywmu/backup/Src/comlib/gcc7" --with-blas="lopenblas"
## if blas and lapack not found in configure:
sudo echo /home/ywmu/backup/Src/comlib/gcc7 > /etc/ld.so.conf.d/openblas.conf
sudo ldconfig
make
make install
Energy (Ha) | Task Time | |
---|---|---|
TM NCPP (old) | -309.750219872 | 00:01:54 |
TM NCPP (2023) | -309.750219872 | 00:01:16 |
ONCV NCPP (Pseudo Dojo 2023) | -326.086935641 | 00:01:13 |
Task Time | |
---|---|
TM NCPP (old) | 04:22:05a |
TM NCPP (2023) | 03:17:46 |
ONCV NCPP (Pseudo Dojo 2023) | 03:18:06 |
a: Slow Convergence for the first step.