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#!/bin/bash #PBS -k o #PBS -N apoa #PBS -l nodes=1:ppn=4,walltime=12:00:00 #PBS -j oe cd /home/musolino/namd/apoa1 h4. Notes on compiling NAMD 2.6 # Run {{./config /usr/mpi/gcc/openmpi-1.4.1/bin/mpirun /share/apps/NAMD_2.7b2_Source/Linux-x86_64-OpenMPI/namd2 apoa1.namd |
Notes on compiling NAMD 2.6
- Run
./config Linux-amd64-MPI.postfix
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- to
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- create
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- an
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- installation.
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- The
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- new
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- Charm++
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- and
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- NAMD
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- 2.7
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- use
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- different
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- platform
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- names
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- (e.g.
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Linux-x86_64-OpenMPI
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- for
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- NAMD
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- 2.7,
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- but
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Linux-amd64-MPI
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- for
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- NAMD
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- 2.6.
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- This
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- causes
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- problems
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- when
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- looking
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- for
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- the
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- Charm++
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- installation,
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- so
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- edit
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Make.charm
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- in
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- NAMD
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- directory:
Code Block
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CHARMBASE = /share/apps/charm-6.2.0/mpi-linux-x86_64-mpicxx
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- Then
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- edit
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Makearch
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- in
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- the
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Linux-amd64-MPI.postfix
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- directory
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- as
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- follows,
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- by
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- changing
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- the
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CHARM=...
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- line:
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include .rootdir/Make.charm
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include .rootdir/arch/Linux-amd64-MPI.arch
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CHARM = $(CHARMBASE)
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NAMD_PLATFORM = $(NAMD_ARCH)-MPI
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include .rootdir/arch/$(NAMD_ARCH)$(NAMD_SUBARCH).base
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- Try
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make
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- in
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- the
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- installation
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- directory
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- .
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