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lammps/regtest/bond/runtests.sh
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runtests.sh
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#!/bin/sh
export OMP_NUM_THREADS=2
if [ $# -lt 1 ]
then
cat <<EOF
usage: $0 <LAMMPS MPI binary>
EOF
exit 0
fi
exe="$1"
runcheck () {
lmp=$1
sty=$2
coe=$3
arg=$4
log=$5
for n in 1 2 4 8
do \
mpirun -x OMP_NUM_THREADS -np $n ${lmp} -i in.bond_angle ${sty} ${coe} "${arg}" -log ${log}-${n} -echo none -screen none
grep -A2 ^Step ${log}-${n} | sed 's,-0.000000, 0.000000,g' > out
diff -u ref/${log} out && rm out ${log}-${n} && echo OK ${log} ${n} || echo ERROR ${log} ${n}
mpirun -x OMP_NUM_THREADS -np $n ${lmp} -i in.bond_angle ${sty} ${coe} "${arg}" -log ${log}-omp-${n} -echo none -screen none -suffix omp
grep -A2 ^Step ${log}-omp-${n} | sed 's,-0.000000, 0.000000,g' > omp
diff -u ref/${log} omp && rm omp ${log}-omp-${n} && echo OK ${log} omp ${n} || echo ERROR ${log} omp ${n}
done
}
rm -f *.data *.restart log.*
# hack to handle styles with a '/'
mkdir -p fene
mkdir -p harmonic/shift
mkdir -p none_cosine/shift
mkdir -p none_fourier
runcheck ${exe} '-v astyle harmonic' '-v acoeff' '1 100.0 91.0' log.none-harmonic
# first term of charmm angle is harmonic
runcheck ${exe} '-v astyle charmm' '-v acoeff' '1 100.0 91.0 0.0 1.7' log.none-charmm-a
runcheck ${exe} '-v astyle charmm' '-v acoeff' '1 100.0 91.0 40.0 1.7' log.none-charmm-b
# first term of quartic angle is harmonic with k being 1/2k
runcheck ${exe} '-v astyle quartic' '-v acoeff' '1 91.0 100.0 0.0 0.0' log.none-quartic-a
runcheck ${exe} '-v astyle quartic' '-v acoeff' '1 91.0 100.0 -10.0 5.0' log.none-quartic-b
runcheck ${exe} '-v astyle cosine' '-v acoeff' '1 10.0' log.none-cosine
runcheck ${exe} '-v astyle cosine/squared' '-v acoeff' '1 200.0 101.0' log.none-cosine-squared
runcheck ${exe} '-v astyle cosine/delta' '-v acoeff' '1 200.0 101.0' log.none-cosine-delta
runcheck ${exe} '-v astyle cosine/shift' '-v acoeff' '1 200.0 101.0' log.none-cosine-shift
runcheck ${exe} '-v astyle cosine/shift/exp' '-v acoeff' '1 100.0 101.0 2.0' log.none-cosine-shift-exp
runcheck ${exe} '-v astyle cosine/periodic' '-v acoeff' '1 20.0 -1 4' log.none-cosine-periodic
runcheck ${exe} '-v astyle fourier' '-v acoeff' '1 50.0 2.0 1.0 .5' log.none-fourier
runcheck ${exe} '-v astyle fourier/simple' '-v acoeff' '1 10.0 1.0 2.0' log.none-fourier-simple
# XXX: need special case input for angle styles class2 sdk table
runcheck ${exe} '-v bstyle harmonic' '-v bcoeff' '1 100.0 1.01' log.harmonic-none
runcheck ${exe} '-v bstyle morse' '-v bcoeff' '1 100.0 2.0 1.01' log.morse-none
runcheck ${exe} '-v bstyle nonlinear' '-v bcoeff' '1 100.0 1.01 2.0' log.nonlinear-none
# first term of class2 is harmonic
runcheck ${exe} '-v bstyle class2' '-v bcoeff' '1 1.01 100.0 0.0 0.0' log.class2a-none
runcheck ${exe} '-v bstyle class2' '-v bcoeff' '1 1.01 100.0 80.0 80.0' log.class2b-none
runcheck ${exe} '-v bstyle fene' '-v bcoeff' '1 50.0 1.01 0.5 0.9' log.fene-none
runcheck ${exe} '-v bstyle fene/expand' '-v bcoeff' '1 50.0 1.01 0.5 0.9 0.0' log.fene-expand-a-none
runcheck ${exe} '-v bstyle fene/expand' '-v bcoeff' '1 50.0 1.01 0.5 0.9 0.1' log.fene-expand-b-none
runcheck ${exe} '-v bstyle harmonic/shift' '-v bcoeff' '1 100.0 1.01 2.5' log.harmonic-shift-none
runcheck ${exe} '-v bstyle harmonic/shift/cut' '-v bcoeff' '1 100.0 1.01 2.5' log.harmonic-shift-cut-none
# XXX: need special case inputs for bond style quartic and table.
# cleanup
rm -r none_cosine
rm -r none_fourier
rm -r fene
rm -r harmonic
rm -f *.data *.restart
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