From 4d43e30b42e86c8026a9cd8ea326ea9c114f355d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 23 Nov 2013 19:32:50 +0100
Subject: [PATCH] implement tests for harmonic/shift

---
 regtest/bond/ref/log.harmonic-shift-a-none    | 11 -----
 .../bond/ref/log.harmonic-shift-cut-a-none    | 11 -----
 regtest/bond/ref/log.harmonic-shift-cut-none  | 11 +++++
 regtest/bond/ref/log.harmonic-shift-none      | 11 +++++
 regtest/bond/runtests.sh                      | 42 ++++++++++++-------
 5 files changed, 49 insertions(+), 37 deletions(-)
 delete mode 100644 regtest/bond/ref/log.harmonic-shift-a-none
 delete mode 100644 regtest/bond/ref/log.harmonic-shift-cut-a-none
 create mode 100644 regtest/bond/ref/log.harmonic-shift-cut-none
 create mode 100644 regtest/bond/ref/log.harmonic-shift-none

diff --git a/regtest/bond/ref/log.harmonic-shift-a-none b/regtest/bond/ref/log.harmonic-shift-a-none
deleted file mode 100644
index cd91dd1fdf..0000000000
--- a/regtest/bond/ref/log.harmonic-shift-a-none
+++ /dev/null
@@ -1,11 +0,0 @@
-Step Temp E_pair E_mol TotEng Press 
-       0            0            0  0.040304848  0.040304848     183.5375 
-       1   0.22393239            0  0.036893575  0.040231075    175.82761 
---
-Step Temp E_pair E_mol TotEng Press 
-       0   0.22393239            0  0.036893575  0.040231075    175.82761 
-       1   0.81991975            0  0.027814603  0.040034728    153.28706 
---
-Step Temp E_pair E_mol TotEng Press 
-       1   0.22393239            0  0.036893575  0.040231075    175.82761 
-       2   0.81991975            0  0.027814603  0.040034728    153.28706 
diff --git a/regtest/bond/ref/log.harmonic-shift-cut-a-none b/regtest/bond/ref/log.harmonic-shift-cut-a-none
deleted file mode 100644
index cd91dd1fdf..0000000000
--- a/regtest/bond/ref/log.harmonic-shift-cut-a-none
+++ /dev/null
@@ -1,11 +0,0 @@
-Step Temp E_pair E_mol TotEng Press 
-       0            0            0  0.040304848  0.040304848     183.5375 
-       1   0.22393239            0  0.036893575  0.040231075    175.82761 
---
-Step Temp E_pair E_mol TotEng Press 
-       0   0.22393239            0  0.036893575  0.040231075    175.82761 
-       1   0.81991975            0  0.027814603  0.040034728    153.28706 
---
-Step Temp E_pair E_mol TotEng Press 
-       1   0.22393239            0  0.036893575  0.040231075    175.82761 
-       2   0.81991975            0  0.027814603  0.040034728    153.28706 
diff --git a/regtest/bond/ref/log.harmonic-shift-cut-none b/regtest/bond/ref/log.harmonic-shift-cut-none
new file mode 100644
index 0000000000..a8b0bcd388
--- /dev/null
+++ b/regtest/bond/ref/log.harmonic-shift-cut-none
@@ -0,0 +1,11 @@
+Step Temp E_pair E_mol TotEng Press 
+       0            0            0   -399.98185   -399.98185    82.670827 
+       1  0.046543578            0   -399.98255   -399.98185    81.107729 
+--
+Step Temp E_pair E_mol TotEng Press 
+       0  0.046543578            0   -180.16414   -180.16344    36.550781 
+       1  0.095879348            0   -180.16488   -180.16345     34.84325 
+--
+Step Temp E_pair E_mol TotEng Press 
+       1  0.046543578            0   -399.98255   -399.98185    81.107729 
+       2   0.17899078            0   -399.98454   -399.98187    76.471982 
diff --git a/regtest/bond/ref/log.harmonic-shift-none b/regtest/bond/ref/log.harmonic-shift-none
new file mode 100644
index 0000000000..a8b0bcd388
--- /dev/null
+++ b/regtest/bond/ref/log.harmonic-shift-none
@@ -0,0 +1,11 @@
+Step Temp E_pair E_mol TotEng Press 
+       0            0            0   -399.98185   -399.98185    82.670827 
+       1  0.046543578            0   -399.98255   -399.98185    81.107729 
+--
+Step Temp E_pair E_mol TotEng Press 
+       0  0.046543578            0   -180.16414   -180.16344    36.550781 
+       1  0.095879348            0   -180.16488   -180.16345     34.84325 
+--
+Step Temp E_pair E_mol TotEng Press 
+       1  0.046543578            0   -399.98255   -399.98185    81.107729 
+       2   0.17899078            0   -399.98454   -399.98187    76.471982 
diff --git a/regtest/bond/runtests.sh b/regtest/bond/runtests.sh
index 8c6afc87a6..384bc8f065 100755
--- a/regtest/bond/runtests.sh
+++ b/regtest/bond/runtests.sh
@@ -2,8 +2,21 @@
 
 export OMP_NUM_THREADS=2
 
+if [ $# -lt 1 ]
+then
+  cat <<EOF
+
+  usage: $0 <LAMMPS MPI binary>
+
+EOF
+exit 0
+fi
+
+exe="$1"
+
+
 runcheck () {
-exe=$1
+lmp=$1
 sty=$2
 coe=$3
 arg=$4
@@ -11,10 +24,10 @@ log=$5
 
 for n in 1 2 4 8
 do \
-    mpirun -np $n ${exe} -i in.bond_angle ${sty} ${coe} "${arg}" -log ${log}-${n} -echo none -screen none
+    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} > out
     diff -u ref/${log} out && rm out ${log}-${n} && echo OK ${log} ${n} || echo ERROR ${log} ${n}
-    mpirun -np $n ${exe} -i in.bond_angle ${sty} ${coe} "${arg}" -log ${log}-omp-${n} -echo none -screen none -suffix omp
+    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} > omp
     diff -u ref/${log} omp && rm omp ${log}-omp-${n} && echo OK ${log} omp ${n} || echo ERROR ${log} omp ${n}
 done
@@ -22,27 +35,26 @@ done
 
 rm -f *.data *.restart log.*
 
-runcheck lmp_g++ '-v bstyle harmonic'    '-v bcoeff' '1 100.0 1.01'            log.harmonic-none
-runcheck lmp_g++ '-v bstyle morse'       '-v bcoeff' '1 100.0 2.0 1.01'        log.morse-none
-runcheck lmp_g++ '-v bstyle nonlinear'   '-v bcoeff' '1 100.0 1.01 2.0'        log.nonlinear-none
+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 lmp_g++ '-v bstyle class2'      '-v bcoeff' '1 1.01 100.0 0.0 0.0'    log.class2a-none
-runcheck lmp_g++ '-v bstyle class2'      '-v bcoeff' '1 1.01 100.0 80.0 80.0'  log.class2b-none
+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 lmp_g++ '-v bstyle fene'        '-v bcoeff' '1 50.0 1.01 0.5 0.9'     log.fene-none
+runcheck ${exe} '-v bstyle fene'        '-v bcoeff' '1 50.0 1.01 0.5 0.9'     log.fene-none
 
 # hack to handle styles with a '/'
 mkdir -p fene
-runcheck lmp_g++ '-v bstyle fene/expand' '-v bcoeff' '1 50.0 1.01 0.5 0.9 0.0' log.fene-expand-a-none
-runcheck lmp_g++ '-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 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
 rm -r fene
 
 mkdir -p harmonic/shift
-#runcheck lmp_g++ '-v bstyle harmonic/shift' '-v bcoeff' '1 100.0 1.01 1.01'    log.harmonic-shift-a-none
-#runcheck lmp_g++ '-v bstyle harmonic/shift' '-v bcoeff' '1 100.0 1.01 2.0'     log.harmonic-shift-b-none
-#runcheck lmp_g++ '-v bstyle harmonic/shift/cut' '-v bcoeff' '1 100.0 1.01 1.01' log.harmonic-shift-cut-a-none
-#runcheck lmp_g++ '-v bstyle harmonic/shift/cut' '-v bcoeff' '1 100.0 1.01 2.0'  log.harmonic-shift-cut-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
+rm -r harmonic
 
 # XXX: need special case inputs for bond style quartic and table.