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--- cluster:213 [2022/05/12 13:11] – hmeij07
+++ cluster:213 [2024/01/12 15:09] (current) – hmeij07
@@ Line 50: / Line 50: @@
 cd /etc/sysconfig/network-scripts/
 vi ifcfg-eth0 # 192.168.102.x
-vi ifcfg-eth1 # 10.10.102.x
+vi ifcfg-eth1 # 10.10.102.x   # 'uuidgen eth1' to get uuid
 vi ifcfg-eth3 # 129.133.52.x
+scp 192.168.102.112:/etc/rc.d/rc.local /etc/rc.d/  # check +x, edit ib0, start
 systemctl restart network
 ping -c 3 192.168.102.42
@@ Line 64: / Line 66: @@
 systemctl start iptables # and enable
 iptables -L
-systemctl stop firewalld
-systemctl disable firewalld
@@ Line 73: / Line 73: @@
 iptables -L # check!
-# Rocky8
-# https://docs.fedoraproject.org/en-US/epel/#Quickstart
-dnf config-manager --set-enabled powertools
-dnf install epel-release
-dnf install netcdf netcdf-devel
-dnf install yum-utils # yumdownloader
-dnf install ddd
-dnf install grace
-dnf install gnuplot
-dnf install alpine # pico
-yum groupinstall "Server" # server for compute nodes "Server with GUI"
 # other configs
 vi /etc/selinux/config # disabled, do not mistype, kernel will not boot!
 mv /home /usr/local/
+cd /;ln -s /usr/local/home
+cd /; ln -s /home /share
 vi /etc/passwd (exx, dockeruser $HOME)
-## edit passwd, shadow, group, hosts files ##
-## make -orig backups and stage in /home/tmp/global
-## cottontail2 = greentail52 sections
+#exx96
 mkdir /sanscratch /home/localscratch
 chmod ugo+rwx /sanscratch /home/localscratch
 chmod o+t /sanscratch /home/localscratch
+# exx96
 # link localscratch in 1.4T /home to /
-mkdir /home
-cd /home # local dir
+cd /home
 ln -s /zfshomes/apps
 ln -s /zfshomes/tmp
 ln -s /zfshomes/csmith06
-ln -s /zfshomes /share
+ls -l
+cat /sanscratch/tmp/fstab.tmp >> /etc/fstab; mkdir /astrostore; mount -a; df -h; cd /smithlab/;  ln -s /smithlab/home/opt/rhel08 opt; ls -l
 # fstab file mounts
+mkdir -p /zfshomes /home66 /home33 /mindstore /opt/ohpc/pub /opt/intel
+mkdir -p /smithlab/home;cd /smithlab;ln -s /smithlab/home/opt/rhel08 opt; ls -l
 # cottontail2 = greentail52
 # n100-n101 = n79
-# postfix
-dnf install postfix
-dnf install mailx
-systemctl enable postfix
-echo "relayhost = 192.168.102.251" >> /etc/postfix/main.cf
 # on head node /etc/chronyc.conf
@@ Line 122: / Line 112: @@
 Server 192.168.102.251
 # check
+systemctl restart chronyd
 chronyc sources
+# Rocky8
+# https://docs.fedoraproject.org/en-US/epel/#Quickstart
+dnf config-manager --set-enabled powertools -y
+dnf install epel-release -y
+dnf install netcdf netcdf-devel -y
+dnf install yum-utils # yumdownloader -y
+dnf install ddd grace gnuplot alpine -y # pico
+yum groupinstall "Server" # server for compute nodes "Server with GUI"
 # on head node install from epel repo
-yum install slurm-openlava
+### yum install slurm-openlava
 # error on conflicting libs, too bad!
@@ Line 133: / Line 134: @@
 yum install epel-release -y
 yum install flex bison -y
-yum install tcl tcl-devel dmtcp -y
+yum install tcl tcl-devel dmtcp dmtcp-devel -y
 yum install net-snmp net-snmp-libs net-tools net-snmp-utils -y
 yum install freeglut-devel libXi-devel libXmu-devel -y
@@ Line 168: / Line 169: @@
 # compute nodes old level 3
 systemctl set-default multi-user.target
+# postfix
+dnf install postfix
+dnf install mailx
+systemctl enable postfix
+echo "relayhost = 192.168.102.251" >> /etc/postfix/main.cf
+# edit /etc/snmp/snmpd.conf, enable and start
+rocommunity public
+dontLogTCPWrappersConnects yes
+# enable, start, add to zenoss
 # compute nodes only
@@ Line 198: / Line 213: @@
 # obabel chem file formats
 yum install openbabel openbabel-devel
-# dmtcp
-yum install dmtcp dmtcp-devel
-# check status of service munge
 yum clean all
 # eth3 onboot=no, private networks only
 systemctl disable iptables
-reboot
 # now make it an ohpc compute node
+# DO THIS on compute nodes BEFORE mounting ctt2:/opt
+# pulls in newer version, potentail problem later on
   yum repolist
-  yum  install ohpc-base-compute
+  rpm -ivh ohpc-release-2-1.el8.x86_64.rpm
+  yum install singularity-ohpc
+  yum  install ohpc-base-compute --nobest
+    yum  install ohpc-slurm-client
   scp cottontail2:/etc/resolv.conf /etc/resolv.conf
-  yum  install ohpc-slurm-client
+  # check status of service munge
+  rpm -ivh /sanscratch/tmp/rpms/munge-devel-0.5.13-2.el8.x86_64.rpm
   systemctl enable munge
   systemctl start munge
@@ Line 227: / Line 249: @@
   scp cottontail2:/etc/slurm/gres.conf /etc/slurm/gres.conf
   scp cottontail2:/etc/profile.d/lmod.sh /etc/profile.d/
+# /etc/bashrc add
+# ohpc lmod gcc mpicc
+export PATH=/usr/local/slurm/bin:$PATH
+export LD_LIBRARY_PATH=/usr/local/slurm/lib:$LD_LIBRARY_PATH
 # /var/[log|spool|run] need to be removed from
@@ Line 234: / Line 262: @@
   /usr/sbin/slurmd -D
-# start via rc.local
+# start via rc.local (already copied)
-chmod +x /etc/rc.d/rc.local
+#chmod +x /etc/rc.d/rc.local
 #timing issue with munge
-sleep 15
+#sleep 15
-/usr/sbin/slurmd
+#/usr/sbin/slurmd
+systemctl stop firewalld
+systemctl disable firewalld
+systemctl  disable dnf-makecache.timer
+systemctl stop dnf-makecache.timer
+ mv /etc/issue.d/cockpit.issue /root/etc_issue.d_cockpit.issue
+ mv /etc/motd.d/cockpit /root/etc_motd.d_cockpit
+## edit passwd, shadow, group, hosts files ##
+## make -orig backups and stage in /home/tmp/global
+## cottontail2 = greentail52 sections
+chown -R munge:munge /etc/munge /var/log/munge /var/lib/munge /var/run/munge
+chown -R slurm:munge /var/log/slurm /var/spool/slurm
 # slurmd ???
 	libhwloc.so.15 => /opt/ohpc/pub/libs/hwloc/lib/libhwloc.so.15 (0x00007fd6e5684000)
-# add to zenoss edit /etc/snmp/snmpd.conf, enable and start
+# crontab
-rocommunity public
-dontLogTCPWrappersConnects yes
+# ionice gaussian
+,15,30,45 * * * * /share/apps/scripts/ionice_lexes.sh  > /dev/null 2>&1
+# cpu temps
+* * * * /share/apps/scripts/lm_sensors.sh > /dev/null 2>&1
+on compute node /etc/security/limits.conf
+*                -       memlock         270039400
+# file date_ctt2.sh
+# ctt /etc/pdsh
+# ctt:/root/scripts
+# ctt2:/usr/local/bin/rslurm2022.sh
 </code>
@@ Line 266: / Line 328: @@
 <code>
+# First **all the necessary packages ** (yum install...)
   tar xvfj ../AmberTools21.tar.bz2
@@ Line 275: / Line 339: @@
 #  Assume this is Linux:
-# serial, do on heasd node, pull down miniconda, compile, install
+# serial, do on head node, with miniconda true, compile, install
   cmake $AMBER_PREFIX/amber20_src \
     -DCMAKE_INSTALL_PREFIX=/share/apps/CENTOS8/ohpc/software/amber/20 \
@@ Line 333: / Line 397: @@
 </code>
+==== Amber22 ====
+OpenHPC
+<code>
+# First **all the necessary packages ** (yum install...)
+  tar xvfj ../AmberTools22.tar.bz2
+  tar xvfj ../Amber22.tar.bz2
+  cd amber20_src/
+  cd build/
+  vi run_cmake
+#  Assume this is Linux:
+# serial, do on head node, with miniconda true, compile, install
+  cmake $AMBER_PREFIX/amber22_src \
+    -DCMAKE_INSTALL_PREFIX=/share/apps/CENTOS8/ohpc/software/amber/22 \
+    -DCOMPILER=GNU  \
+    -DMPI=FALSE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
+    -DDOWNLOAD_MINICONDA=TRUE \
+>&1 | tee  cmake.log
+./run_cmake
+make install
+# Note !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+The OpenMPI and MPICH system installations provided by CentOS
+(i.e., through yum install)
+are known to be somehow incompatible with Amber22.
+# OUCH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+# GO TO node n100
+# copy head node's amber22_src/ to n100:/usr/local/src/tmp/
+source /share/apps/CENTOS8/ohpc/software/amber/22/amber.sh
+echo $AMBERHOME
+# install latest openmpi version
+cd amber_src/Ambertools/src
+tar xvfj ../../../../openmpi-4.1.4.tar.bz2
+./configure_openmpi gnu # openhpc gcc/gfortran
+# on n100 now, parallel, set
+-MPI=TRUE
+-DDOWNLOAD_MINICONDA=FALSE
+./run_cmake
+make install
+# on n100 just change cuda flag
+[hmeij@n100 build]$ module load cuda/11.6
+[hmeij@n100 build]$ which gcc mpicc nvcc
+/opt/ohpc/pub/compiler/gcc/9.4.0/bin/gcc
+/share/apps/CENTOS8/ohpc/software/amber/22/bin/mpicc
+/usr/local/cuda/bin/nvcc
+[hmeij@n100 ~]$ echo $CUDA_HOME
+/usr/local/cuda
+-MPI=TRUE
+-CUDA=TRUE
+-DDOWNLOAD_MINICONDA=FALSE
+./run_cmake
+make install
+[hmeij@n100 ~]$ which nvcc mpicc gcc
+/usr/local/cuda/bin/nvcc
+/opt/ohpc/pub/mpi/openmpi4-gnu9/4.1.1/bin/mpicc
+/opt/ohpc/pub/compiler/gcc/9.4.0/bin/gcc
+#tests
+cd $AMBERHOME
+make test.serial
+export DO_PARALLEL="mpirun -np 6"
+make test.parallel
+export CUDA_VISIBLE_DEVICES=0
+make test.cuda.serial
+make test.cuda.parallel
+</code>
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