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#!/bin/bash
# Test some cpptraj actions in parallel
. ../MasterTest.sh
CleanFiles para.in d1-12.dat a1-6-12.dat phi2.dat rmsd.dat avg.rst7 offset.dat test.nc
TESTNAME='Parallel tests'
Requires netcdf
INPUT="-i para.in"
Test1() {
cat > para.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc
distance D1-12 :1 :12 out d1-12.dat
angle A1-6-12 :1 :6 :12 out a1-6-12.dat
dihedral Phi2 :1@C :2@N :2@CA :2@C out phi2.dat
rms first @CA out rmsd.dat
average avg.rst7
EOF
RunCpptraj "Parallel tests."
DoTest d1-12.dat.save d1-12.dat
DoTest a1-6-12.dat.save a1-6-12.dat
DoTest phi2.dat.save phi2.dat
DoTest rmsd.dat.save rmsd.dat
DoTest avg.rst7.save avg.rst7
}
Test2() {
UNITNAME='Parallel test with trajectory offset'
CheckFor pnetcdf maxthreads 22
if [ $? -eq 0 ] ; then
cat > para.in <<EOF
noprogress
parm ../tz2.parm7
trajin ../tz2.nc 3 90 4
distance D1-12 :1 :12 out offset.dat
trajout test.nc
EOF
RunCpptraj "$UNITNAME"
DoTest offset.dat.save offset.dat
NcTest test.nc.save test.nc
fi
}
Test1
Test2
EndTest
exit 0
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