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--- cluster:213 [2022/07/25 13:19]
hmeij07 [Amber20]
+++ cluster:213 [2022/07/25 15:33]
hmeij07 [Amber22]
@@ Line 266: / Line 266: @@
 <code>
+# First **all the necessary packages ** (yum install...)
   tar xvfj ../AmberTools21.tar.bz2
@@ Line 339: / Line 341: @@
 <code>
+# First **all the necessary packages ** (yum install...)
   tar xvfj ../AmberTools22.tar.bz2
@@ Line 355: / Line 359: @@
     -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
@@ Line 369: / Line 398: @@
 /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
@@ Line 385: / Line 406: @@
 # then
-source /share/apps/CENTOS8/ohpc/software/amber/20/amber.sh
 # on n100 now, parallel, set miniconda flags to FALSE
@@ Line 407: / Line 428: @@
 </code>
-**[[cluster:0|Back]]**
 **[[cluster:0|Back]]**

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