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--- cluster:213 [2022/03/17 17:23]
hmeij07
+++ cluster:213 [2023/01/31 19:19]
hmeij07
@@ Line 42: / Line 42: @@
 scp 10.10.102.253:/root/.ssh/authorized_keys /root/.ssh/
 /etc/ssh/sshd_config (PermitRootLogin)
+# Put the warewulf cluster key in authorized_keys
+# Put eth0 fingerprints in cottontail/greentail52 known hosts
+# add to relevant known_hosts_servername file
 # configure private subnets and ping file server
@@ Line 53: / Line 57: @@
 # make internet connection for yum
+# iptables
+dnf install -y iptables-services
+vi /etc/sysconfig/iptables
+# add 'local allow' ports  --dport 0:65535
+systemctl start iptables # and enable
+iptables -L
+systemctl stop firewalld
+systemctl disable firewalld
 # eth3 for ctt2 or eth1 for n100-101
 dnf install bind-utils
 dig google.com
+iptables -L # check!
 # Rocky8
@@ Line 67: / Line 83: @@
 dnf install gnuplot
 dnf install alpine # pico
+yum groupinstall "Server" # server for compute nodes "Server with GUI"
-# iptables
-dnf install -y iptables-services
-vi /etc/sysconfig/iptables
-# add 'local allow' ports  --dport 0:65535
-systemctl start iptables # and enable
-iptables -L
-systemctl stop firewalld
-systemctl disable firewalld
 # 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)
@@ Line 86: / Line 96: @@
 ## 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
 # fstab file mounts
+mkdir -p /zfshomes /home66 /home33 /mindstore /opt/ohpc/pub /opt/intel
 # cottontail2 = greentail52
 # n100-n101 = n79
-# postfix
-dnf install postfix
+# add to zenoss edit /etc/snmp/snmpd.conf, enable and start
-dnf install mailx
+rocommunity public
-systemctl enable postfix
+dontLogTCPWrappersConnects yes
-echo "relayhost = 192.168.102.251" >> /etc/postfix/main.cf
 # on head node /etc/chronyc.conf
-allow 192.1668.0.0/6
+allow 192.168.0.0/16
 # compute nodes /etc/chronyc.conf
 #pool 2.pool.ntp.org iburst
@@ Line 115: / Line 128: @@
 # check
 chronyc sources
+# on head node install from epel repo
+yum install slurm-openlava
+# error on conflicting libs, too bad!
@@ Line 129: / Line 147: @@
 yum install cmake -y
 yum install libjpeg libjpeg-devel libjpeg-turbo-devel -y
-# amber
+#easybuild
+yum install libibverbs libibverbs-devel
+# amber20 cmake readline error fix needs
+yum install ncurses-c++-libs-6.1-9.20180224.el8.x86_64.rpm \
+            ncurses-devel-6.1-9.20180224.el8.x86_64.rpm \
+            readline-devel-7.0-10.el8.x86_64.rpm
+# amber20
 yum -y install tcsh make \
                gcc gcc-gfortran gcc-c++ \
@@ Line 146: / Line 173: @@
 # 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
 # compute nodes only
@@ Line 163: / Line 197: @@
 # openjdk version "1.8.0_322"
 rpm -qa | grep ^java  # check
+yum install java-1.8.0-openjdk java-1.8.0-openjdk-devel \
+java-1.8.0-openjdk-headless javapackages-filesystem
 # python v 3.9
 yum install python39 python39-devel
+ln -s /usr/bin/python3.9 /usr/bin/python
 # fftw 3.3.5-11.el8
 yum install fftw fftw-devel
@@ Line 175: / Line 212: @@
 # dmtcp
 yum install dmtcp dmtcp-devel
+# check status of service munge
 yum clean all
@@ Line 180: / Line 219: @@
 systemctl disable iptables
 reboot
+# now make it an ohpc compute node
+  yum repolist
+  yum  install ohpc-base-compute
+  scp cottontail2:/etc/resolv.conf /etc/resolv.conf
+  yum  install ohpc-slurm-client
+  systemctl enable munge
+  systemctl start munge
+  scp cottontail2:/etc/munge/munge.key /etc/munge/munge.key
+  echo SLURMD_OPTIONS="--conf-server 192.168.102.250" > /etc/sysconfig/slurmd
+  yum  install --allowerasing lmod-ohpc
+  grep '/var' /etc/slurm/slurm.conf
+  mkdir /var/log/slurm
+  chown slurm:munge /var/log/slurm
+  mkdir /var/spool/slurm
+  chown slurm:munge /var/spool/slurm
+  scp cottontail2:/etc/slurm/slurm.conf /etc/slurm/slurm.conf
+  scp cottontail2:/etc/slurm/gres.conf /etc/slurm/gres.conf
+  scp cottontail2:/etc/profile.d/lmod.sh /etc/profile.d/
+# /var/[log|spool|run] need to be removed from
+/usr/libexec/warewulf/wwmkchroot/gold-template
+#test
+  /usr/sbin/slurmd -D
+# start via rc.local
+chmod +x /etc/rc.d/rc.local
+#timing issue with munge
+sleep 15
+/usr/sbin/slurmd
+# slurmd ???
+	libhwloc.so.15 => /opt/ohpc/pub/libs/hwloc/lib/libhwloc.so.15 (0x00007fd6e5684000)
@@ Line 188: / Line 263: @@
 My data center robot thingie and node n100's gpus\\
-**[[cluster:0|Back]]**\\
 \\
-{{:cluster:dcrobot.jpg?400 |}}\\
+{{:cluster:dcrobot.jpg?400|}}
 \\
-{{:cluster:n100.jpg?400 |}}\\
+{{:cluster:n100.jpg?400|}}\\
 \\
+==== Amber20 ====
+OpenHPC
+<code>
+# First **all the necessary packages ** (yum install...)
+  tar xvfj ../AmberTools21.tar.bz2
+  tar xvfj ../Amber20.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 $AMBER_PREFIX/amber20_src \
+    -DCMAKE_INSTALL_PREFIX=/share/apps/CENTOS8/ohpc/software/amber/20 \
+    -DCOMPILER=GNU  \
+    -DMPI=FALSE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
+    -DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
+>&1 | tee  cmake.log
+# Env
+[hmeij@n100 ~]$ module load cuda/11.6
+[hmeij@n100 ~]$ echo $CUDA_HOME
+/usr/local/cuda
+[hmeij@n100 ~]$ 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
+# [FIXED} cmake error on conda install, set to FALSE
+# OS native python, install on n[100-101]
+-- Python version 3.9 -- OK
+-- Found PythonLibs: /usr/lib64/libpython3.9.so (found version "3.9.6")
+-- Checking for Python package numpy -- not found
+-- Checking for Python package scipy -- not found
+-- Checking for Python package matplotlib -- not found
+-- Checking for Python package setuptools -- found
+[END FIXED]
+# mpi & cuda FALSE builds serial
+./run_cmake
+make install
+# lots and lots of warnings
+# then
+source /share/apps/CENTOS8/ohpc/software/amber/20/amber.sh
+# on n100 now, parallel, set miniconda flags to FALSE
+-MPI=TRUE
+./run_cmake
+make install
+# on n100 just change cuda flag
+-CUDA=TRUE
+./run_cmake
+make install
+#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>
+==== 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>
+**[[cluster:0|Back]]**

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