From 2d765b7caa4a0fa948ea2e3fb126501024a9e7b7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 20 Nov 2011 20:14:42 -0500 Subject: [PATCH] first stab at a regression test library --- regtest/data/data.angle-01 | 28 +++++++++++ regtest/data/data.angle-02 | 37 ++++++++++++++ regtest/data/data.atomic-01 | 24 +++++++++ regtest/data/data.atomic-02 | 26 ++++++++++ regtest/data/data.bond-01 | 28 +++++++++++ regtest/data/data.bond-02 | 32 ++++++++++++ regtest/data/data.charge-01 | 24 +++++++++ regtest/data/data.charge-02 | 26 ++++++++++ regtest/data/data.full-01 | 28 +++++++++++ regtest/data/data.full-02 | 41 +++++++++++++++ regtest/data/data.molecular-01 | 28 +++++++++++ regtest/data/data.molecular-02 | 41 +++++++++++++++ regtest/pair/clean.sh | 4 ++ regtest/pair/common-1.inc | 47 ++++++++++++++++++ regtest/pair/compare.sh | 12 +++++ regtest/pair/in.charged | 26 ++++++++++ regtest/pair/in.overlay | 27 ++++++++++ regtest/pair/in.simple | 25 ++++++++++ regtest/pair/lj_cut-01.inc | 2 + regtest/pair/lj_cut-02.inc | 2 + regtest/pair/lj_cut-03.inc | 2 + regtest/pair/lj_cut-04.inc | 3 ++ regtest/pair/lj_cut-05.inc | 3 ++ regtest/pair/lj_cut-06.inc | 3 ++ regtest/pair/lj_cut_coul_cut-01.inc | 2 + regtest/pair/lj_cut_coul_cut-02.inc | 2 + regtest/pair/lj_cut_coul_cut-03.inc | 2 + regtest/pair/lj_cut_coul_cut-04.inc | 3 ++ regtest/pair/lj_cut_coul_cut-05.inc | 3 ++ regtest/pair/lj_cut_coul_cut-06.inc | 3 ++ regtest/pair/lj_cut_coul_cut-overlay-01.inc | 3 ++ regtest/pair/lj_cut_coul_cut-overlay-02.inc | 3 ++ regtest/pair/lj_cut_coul_cut-overlay-03.inc | 3 ++ regtest/pair/lj_cut_coul_cut-overlay-04.inc | 4 ++ regtest/pair/lj_cut_coul_cut-overlay-05.inc | 4 ++ regtest/pair/lj_cut_coul_cut-overlay-06.inc | 4 ++ regtest/pair/nosfx.inc | 2 + regtest/pair/omp-1-neigh.inc | 3 ++ regtest/pair/omp-1-no-neigh.inc | 3 ++ regtest/pair/omp-2-neigh.inc | 3 ++ regtest/pair/omp-2-no-neigh.inc | 3 ++ regtest/pair/omp-4-neigh.inc | 3 ++ regtest/pair/omp-4-no-neigh.inc | 3 ++ regtest/pair/omp.inc | 2 + regtest/pair/opt.inc | 3 ++ .../pair/refoutput/ref.charged-01-nosfx.gz | Bin 0 -> 19543 bytes .../refoutput/ref.charged-01-omp-1-neigh.gz | Bin 0 -> 19543 bytes .../ref.charged-01-omp-1-no-neigh.gz | Bin 0 -> 19543 bytes .../refoutput/ref.charged-01-omp-2-neigh.gz | Bin 0 -> 19543 bytes .../ref.charged-01-omp-2-no-neigh.gz | Bin 0 -> 19543 bytes .../refoutput/ref.charged-01-omp-4-neigh.gz | Bin 0 -> 19543 bytes .../ref.charged-01-omp-4-no-neigh.gz | Bin 0 -> 19543 bytes regtest/pair/refoutput/ref.charged-01-opt.gz | Bin 0 -> 19543 bytes .../pair/refoutput/ref.charged-02-nosfx.gz | Bin 0 -> 36090 bytes .../refoutput/ref.charged-02-omp-1-neigh.gz | Bin 0 -> 36090 bytes .../ref.charged-02-omp-1-no-neigh.gz | Bin 0 -> 36090 bytes .../refoutput/ref.charged-02-omp-2-neigh.gz | Bin 0 -> 36090 bytes .../ref.charged-02-omp-2-no-neigh.gz | Bin 0 -> 36090 bytes .../refoutput/ref.charged-02-omp-4-neigh.gz | Bin 0 -> 36090 bytes .../ref.charged-02-omp-4-no-neigh.gz | Bin 0 -> 36090 bytes regtest/pair/refoutput/ref.charged-02-opt.gz | Bin 0 -> 36090 bytes .../pair/refoutput/ref.overlay-01-nosfx.gz | Bin 0 -> 19543 bytes .../refoutput/ref.overlay-01-omp-1-neigh.gz | Bin 0 -> 19543 bytes .../ref.overlay-01-omp-1-no-neigh.gz | Bin 0 -> 19543 bytes .../refoutput/ref.overlay-01-omp-2-neigh.gz | Bin 0 -> 19543 bytes .../ref.overlay-01-omp-2-no-neigh.gz | Bin 0 -> 19543 bytes .../refoutput/ref.overlay-01-omp-4-neigh.gz | Bin 0 -> 19543 bytes .../ref.overlay-01-omp-4-no-neigh.gz | Bin 0 -> 19543 bytes regtest/pair/refoutput/ref.overlay-01-opt.gz | Bin 0 -> 19543 bytes .../pair/refoutput/ref.overlay-02-nosfx.gz | Bin 0 -> 36090 bytes .../refoutput/ref.overlay-02-omp-1-neigh.gz | Bin 0 -> 36090 bytes .../ref.overlay-02-omp-1-no-neigh.gz | Bin 0 -> 36090 bytes .../refoutput/ref.overlay-02-omp-2-neigh.gz | Bin 0 -> 36090 bytes .../ref.overlay-02-omp-2-no-neigh.gz | Bin 0 -> 36090 bytes .../refoutput/ref.overlay-02-omp-4-neigh.gz | Bin 0 -> 36090 bytes .../ref.overlay-02-omp-4-no-neigh.gz | Bin 0 -> 36090 bytes regtest/pair/refoutput/ref.overlay-02-opt.gz | Bin 0 -> 36090 bytes regtest/pair/refoutput/ref.simple-01-nosfx.gz | Bin 0 -> 13518 bytes .../refoutput/ref.simple-01-omp-1-neigh.gz | Bin 0 -> 13518 bytes .../refoutput/ref.simple-01-omp-1-no-neigh.gz | Bin 0 -> 13518 bytes .../refoutput/ref.simple-01-omp-2-neigh.gz | Bin 0 -> 13518 bytes .../refoutput/ref.simple-01-omp-2-no-neigh.gz | Bin 0 -> 13518 bytes .../refoutput/ref.simple-01-omp-4-neigh.gz | Bin 0 -> 13518 bytes .../refoutput/ref.simple-01-omp-4-no-neigh.gz | Bin 0 -> 13518 bytes regtest/pair/refoutput/ref.simple-01-opt.gz | Bin 0 -> 13518 bytes regtest/pair/refoutput/ref.simple-02-nosfx.gz | Bin 0 -> 20264 bytes .../refoutput/ref.simple-02-omp-1-neigh.gz | Bin 0 -> 20264 bytes .../refoutput/ref.simple-02-omp-1-no-neigh.gz | Bin 0 -> 20264 bytes .../refoutput/ref.simple-02-omp-2-neigh.gz | Bin 0 -> 20264 bytes .../refoutput/ref.simple-02-omp-2-no-neigh.gz | Bin 0 -> 20264 bytes .../refoutput/ref.simple-02-omp-4-neigh.gz | Bin 0 -> 20264 bytes .../refoutput/ref.simple-02-omp-4-no-neigh.gz | Bin 0 -> 20264 bytes regtest/pair/refoutput/ref.simple-02-opt.gz | Bin 0 -> 20264 bytes regtest/pair/runtests.sh | 40 +++++++++++++++ regtest/pair/updateref.sh | 6 +++ 95 files changed, 626 insertions(+) create mode 100644 regtest/data/data.angle-01 create mode 100644 regtest/data/data.angle-02 create mode 100644 regtest/data/data.atomic-01 create mode 100644 regtest/data/data.atomic-02 create mode 100644 regtest/data/data.bond-01 create mode 100644 regtest/data/data.bond-02 create mode 100644 regtest/data/data.charge-01 create mode 100644 regtest/data/data.charge-02 create mode 100644 regtest/data/data.full-01 create mode 100644 regtest/data/data.full-02 create mode 100644 regtest/data/data.molecular-01 create mode 100644 regtest/data/data.molecular-02 create mode 100755 regtest/pair/clean.sh create mode 100644 regtest/pair/common-1.inc create mode 100755 regtest/pair/compare.sh create mode 100644 regtest/pair/in.charged create mode 100644 regtest/pair/in.overlay create mode 100644 regtest/pair/in.simple create mode 100644 regtest/pair/lj_cut-01.inc create mode 100644 regtest/pair/lj_cut-02.inc create mode 100644 regtest/pair/lj_cut-03.inc create mode 100644 regtest/pair/lj_cut-04.inc create mode 100644 regtest/pair/lj_cut-05.inc create mode 100644 regtest/pair/lj_cut-06.inc create mode 100644 regtest/pair/lj_cut_coul_cut-01.inc create mode 100644 regtest/pair/lj_cut_coul_cut-02.inc create mode 100644 regtest/pair/lj_cut_coul_cut-03.inc create mode 100644 regtest/pair/lj_cut_coul_cut-04.inc create mode 100644 regtest/pair/lj_cut_coul_cut-05.inc create mode 100644 regtest/pair/lj_cut_coul_cut-06.inc create mode 100644 regtest/pair/lj_cut_coul_cut-overlay-01.inc create mode 100644 regtest/pair/lj_cut_coul_cut-overlay-02.inc create mode 100644 regtest/pair/lj_cut_coul_cut-overlay-03.inc create mode 100644 regtest/pair/lj_cut_coul_cut-overlay-04.inc create mode 100644 regtest/pair/lj_cut_coul_cut-overlay-05.inc create mode 100644 regtest/pair/lj_cut_coul_cut-overlay-06.inc create mode 100644 regtest/pair/nosfx.inc create mode 100644 regtest/pair/omp-1-neigh.inc create mode 100644 regtest/pair/omp-1-no-neigh.inc create mode 100644 regtest/pair/omp-2-neigh.inc create mode 100644 regtest/pair/omp-2-no-neigh.inc create mode 100644 regtest/pair/omp-4-neigh.inc create mode 100644 regtest/pair/omp-4-no-neigh.inc create mode 100644 regtest/pair/omp.inc create mode 100644 regtest/pair/opt.inc create mode 100644 regtest/pair/refoutput/ref.charged-01-nosfx.gz create mode 100644 regtest/pair/refoutput/ref.charged-01-omp-1-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-01-omp-1-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-01-omp-2-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-01-omp-2-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-01-omp-4-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-01-omp-4-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-01-opt.gz create mode 100644 regtest/pair/refoutput/ref.charged-02-nosfx.gz create mode 100644 regtest/pair/refoutput/ref.charged-02-omp-1-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-02-omp-1-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-02-omp-2-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-02-omp-2-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-02-omp-4-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-02-omp-4-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.charged-02-opt.gz create mode 100644 regtest/pair/refoutput/ref.overlay-01-nosfx.gz create mode 100644 regtest/pair/refoutput/ref.overlay-01-omp-1-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-01-omp-1-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-01-omp-2-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-01-omp-2-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-01-omp-4-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-01-omp-4-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-01-opt.gz create mode 100644 regtest/pair/refoutput/ref.overlay-02-nosfx.gz create mode 100644 regtest/pair/refoutput/ref.overlay-02-omp-1-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-02-omp-1-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-02-omp-2-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-02-omp-2-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-02-omp-4-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-02-omp-4-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.overlay-02-opt.gz create mode 100644 regtest/pair/refoutput/ref.simple-01-nosfx.gz create mode 100644 regtest/pair/refoutput/ref.simple-01-omp-1-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-01-omp-1-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-01-omp-2-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-01-omp-2-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-01-omp-4-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-01-omp-4-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-01-opt.gz create mode 100644 regtest/pair/refoutput/ref.simple-02-nosfx.gz create mode 100644 regtest/pair/refoutput/ref.simple-02-omp-1-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-02-omp-1-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-02-omp-2-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-02-omp-2-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-02-omp-4-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-02-omp-4-no-neigh.gz create mode 100644 regtest/pair/refoutput/ref.simple-02-opt.gz create mode 100755 regtest/pair/runtests.sh create mode 100755 regtest/pair/updateref.sh diff --git a/regtest/data/data.angle-01 b/regtest/data/data.angle-01 new file mode 100644 index 0000000000..25ff2da52f --- /dev/null +++ b/regtest/data/data.angle-01 @@ -0,0 +1,28 @@ +LAMMPS data file. CGCMM style. atom_style angle generated by VMD/TopoTools v1.2 on Sun Nov 20 15:31:09 EST 2011 + 2 atoms + 1 bonds + 0 angles + 0 dihedrals + 0 impropers + 1 atom types + 1 bond types + 0 angle types + 0 dihedral types + 0 improper types + -5.0000 5.00000 xlo xhi + -5.0000 5.00000 ylo yhi + -10.0000 10.00000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 1 0.000000 0.000000 -1.000000 # A UNK +2 1 1 0.000000 0.000000 1.000000 # A UNK + + Bonds + +1 1 1 2 + diff --git a/regtest/data/data.angle-02 b/regtest/data/data.angle-02 new file mode 100644 index 0000000000..a076fbff99 --- /dev/null +++ b/regtest/data/data.angle-02 @@ -0,0 +1,37 @@ +LAMMPS data file. CGCMM style. atom_style angle generated by VMD/TopoTools v1.2 on Sun Nov 20 17:28:39 EST 2011 + 4 atoms + 3 bonds + 2 angles + 0 dihedrals + 0 impropers + 1 atom types + 1 bond types + 1 angle types + 0 dihedral types + 0 improper types + -10.000000 10.000000 xlo xhi + -10.000000 10.000000 ylo yhi + -5.000000 5.000000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 1 -0.750000 -0.750000 0.000000 # A UNK +2 1 1 0.750000 -0.750000 0.000000 # A UNK +3 1 1 -0.750000 0.750000 0.000000 # A UNK +4 1 1 0.750000 0.750000 0.000000 # A UNK + + Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 + + Angles + +1 1 1 2 3 +2 1 2 3 4 + diff --git a/regtest/data/data.atomic-01 b/regtest/data/data.atomic-01 new file mode 100644 index 0000000000..2e59c7df85 --- /dev/null +++ b/regtest/data/data.atomic-01 @@ -0,0 +1,24 @@ +LAMMPS data file. CGCMM style. atom_style atomic generated by VMD/TopoTools v1.2 on Sun Nov 20 15:30:00 EST 2011 + 2 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + -5.0000 5.00000 xlo xhi + -5.0000 5.00000 ylo yhi + -10.0000 10.00000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 0.000000 0.000000 -1.000000 # A +2 1 0.000000 0.000000 1.000000 # A + diff --git a/regtest/data/data.atomic-02 b/regtest/data/data.atomic-02 new file mode 100644 index 0000000000..bea97ab926 --- /dev/null +++ b/regtest/data/data.atomic-02 @@ -0,0 +1,26 @@ +LAMMPS data file. CGCMM style. atom_style atomic generated by VMD/TopoTools v1.2 on Sun Nov 20 17:28:13 EST 2011 + 4 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + -10.000000 10.000000 xlo xhi + -10.000000 10.000000 ylo yhi + -5.000000 5.000000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 -0.750000 -0.750000 0.000000 # A +2 1 0.750000 -0.750000 0.000000 # A +3 1 -0.750000 0.750000 0.000000 # A +4 1 0.750000 0.750000 0.000000 # A + diff --git a/regtest/data/data.bond-01 b/regtest/data/data.bond-01 new file mode 100644 index 0000000000..46755790c9 --- /dev/null +++ b/regtest/data/data.bond-01 @@ -0,0 +1,28 @@ +LAMMPS data file. CGCMM style. atom_style bond generated by VMD/TopoTools v1.2 on Sun Nov 20 15:30:59 EST 2011 + 2 atoms + 1 bonds + 0 angles + 0 dihedrals + 0 impropers + 1 atom types + 1 bond types + 0 angle types + 0 dihedral types + 0 improper types + -5.0000 5.00000 xlo xhi + -5.0000 5.00000 ylo yhi + -10.0000 10.00000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 1 0.000000 0.000000 -1.000000 # A UNK +2 1 1 0.000000 0.000000 1.000000 # A UNK + + Bonds + +1 1 1 2 + diff --git a/regtest/data/data.bond-02 b/regtest/data/data.bond-02 new file mode 100644 index 0000000000..559d04f0cf --- /dev/null +++ b/regtest/data/data.bond-02 @@ -0,0 +1,32 @@ +LAMMPS data file. CGCMM style. atom_style bond generated by VMD/TopoTools v1.2 on Sun Nov 20 17:28:45 EST 2011 + 4 atoms + 3 bonds + 0 angles + 0 dihedrals + 0 impropers + 1 atom types + 1 bond types + 0 angle types + 0 dihedral types + 0 improper types + -10.000000 10.000000 xlo xhi + -10.000000 10.000000 ylo yhi + -5.000000 5.000000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 1 -0.750000 -0.750000 0.000000 # A UNK +2 1 1 0.750000 -0.750000 0.000000 # A UNK +3 1 1 -0.750000 0.750000 0.000000 # A UNK +4 1 1 0.750000 0.750000 0.000000 # A UNK + + Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 + diff --git a/regtest/data/data.charge-01 b/regtest/data/data.charge-01 new file mode 100644 index 0000000000..6082484933 --- /dev/null +++ b/regtest/data/data.charge-01 @@ -0,0 +1,24 @@ +LAMMPS data file. CGCMM style. atom_style charge generated by VMD/TopoTools v1.2 on Sun Nov 20 15:30:13 EST 2011 + 2 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + -5.0000 5.00000 xlo xhi + -5.0000 5.00000 ylo yhi + -10.0000 10.00000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 0.50000 0.000000 0.000000 -1.000000 # A +2 1 -0.50000 0.000000 0.000000 1.000000 # A + diff --git a/regtest/data/data.charge-02 b/regtest/data/data.charge-02 new file mode 100644 index 0000000000..2604d1cf61 --- /dev/null +++ b/regtest/data/data.charge-02 @@ -0,0 +1,26 @@ +LAMMPS data file. CGCMM style. atom_style charge generated by VMD/TopoTools v1.2 on Sun Nov 20 17:28:54 EST 2011 + 4 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + -10.000000 10.000000 xlo xhi + -10.000000 10.000000 ylo yhi + -5.000000 5.000000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 -0.333333 -0.750000 -0.750000 0.000000 # A +2 1 -0.333333 0.750000 -0.750000 0.000000 # A +3 1 -0.333333 -0.750000 0.750000 0.000000 # A +4 1 1.000000 0.750000 0.750000 0.000000 # A + diff --git a/regtest/data/data.full-01 b/regtest/data/data.full-01 new file mode 100644 index 0000000000..016324b417 --- /dev/null +++ b/regtest/data/data.full-01 @@ -0,0 +1,28 @@ +LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.2 on Sun Nov 20 15:31:17 EST 2011 + 2 atoms + 1 bonds + 0 angles + 0 dihedrals + 0 impropers + 1 atom types + 1 bond types + 0 angle types + 0 dihedral types + 0 improper types + -5.0000 5.00000 xlo xhi + -5.0000 5.00000 ylo yhi + -10.0000 10.00000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 1 0.50000 0.000000 0.000000 -1.000000 # A UNK +2 1 1 -0.50000 0.000000 0.000000 1.000000 # A UNK + + Bonds + +1 1 1 2 + diff --git a/regtest/data/data.full-02 b/regtest/data/data.full-02 new file mode 100644 index 0000000000..aacb545850 --- /dev/null +++ b/regtest/data/data.full-02 @@ -0,0 +1,41 @@ +LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.2 on Sun Nov 20 17:28:06 EST 2011 + 4 atoms + 3 bonds + 2 angles + 1 dihedrals + 0 impropers + 1 atom types + 1 bond types + 1 angle types + 1 dihedral types + 0 improper types + -10.000000 10.000000 xlo xhi + -10.000000 10.000000 ylo yhi + -5.000000 5.000000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 1 -0.333333 -0.750000 -0.750000 0.000000 # A UNK +2 1 1 -0.333333 0.750000 -0.750000 0.000000 # A UNK +3 1 1 -0.333333 -0.750000 0.750000 0.000000 # A UNK +4 1 1 1.000000 0.750000 0.750000 0.000000 # A UNK + + Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 + + Angles + +1 1 1 2 3 +2 1 2 3 4 + + Dihedrals + +1 1 1 2 3 4 + diff --git a/regtest/data/data.molecular-01 b/regtest/data/data.molecular-01 new file mode 100644 index 0000000000..3805327196 --- /dev/null +++ b/regtest/data/data.molecular-01 @@ -0,0 +1,28 @@ +LAMMPS data file. CGCMM style. atom_style molecular generated by VMD/TopoTools v1.2 on Sun Nov 20 15:31:24 EST 2011 + 2 atoms + 1 bonds + 0 angles + 0 dihedrals + 0 impropers + 1 atom types + 1 bond types + 0 angle types + 0 dihedral types + 0 improper types + -5.0000 5.00000 xlo xhi + -5.0000 5.00000 ylo yhi + -10.0000 10.00000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 1 0.000000 0.000000 -1.000000 # A UNK +2 1 1 0.000000 0.000000 1.000000 # A UNK + + Bonds + +1 1 1 2 + diff --git a/regtest/data/data.molecular-02 b/regtest/data/data.molecular-02 new file mode 100644 index 0000000000..2121a4c38b --- /dev/null +++ b/regtest/data/data.molecular-02 @@ -0,0 +1,41 @@ +LAMMPS data file. CGCMM style. atom_style molecular generated by VMD/TopoTools v1.2 on Sun Nov 20 17:27:47 EST 2011 + 4 atoms + 3 bonds + 2 angles + 1 dihedrals + 0 impropers + 1 atom types + 1 bond types + 1 angle types + 1 dihedral types + 0 improper types + -10.000000 10.000000 xlo xhi + -10.000000 10.000000 ylo yhi + -5.000000 5.000000 zlo zhi + + Masses + + 1 1.000000 # A + + Atoms + +1 1 1 -0.750000 -0.750000 0.000000 # A UNK +2 1 1 0.750000 -0.750000 0.000000 # A UNK +3 1 1 -0.750000 0.750000 0.000000 # A UNK +4 1 1 0.750000 0.750000 0.000000 # A UNK + + Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 + + Angles + +1 1 1 2 3 +2 1 2 3 4 + + Dihedrals + +1 1 1 2 3 4 + diff --git a/regtest/pair/clean.sh b/regtest/pair/clean.sh new file mode 100755 index 0000000000..82705176da --- /dev/null +++ b/regtest/pair/clean.sh @@ -0,0 +1,4 @@ +#!/bin/sh + +rm -f ref.* +rm -f log.* diff --git a/regtest/pair/common-1.inc b/regtest/pair/common-1.inc new file mode 100644 index 0000000000..81a7d7fff8 --- /dev/null +++ b/regtest/pair/common-1.inc @@ -0,0 +1,47 @@ + +variable newtn index on off +label newtn + +variable sfx index nosfx +variable tst index 01 + +clear + +include ${sfx}.inc + +units lj +atom_style ${astyle} +special_bonds lj/coul 1.0 1.0 1.0 +special_bonds ${sbonds} +newton ${newtn} + +read_data ../data/data.${astyle}-${tst} +include ${pstyle}.inc + +group left id 1 +group right id 2 + +velocity all ramp vz -0.1 0.1 z -5.0 5.0 units box + +neighbor 0.3 bin + +fix 1 all nve + +compute 1 left group/group right + +variable force atom fx*fx+fy*fy+fz*fz +compute 2 all pe/atom +compute 3 all reduce sum c_2 +compute 4 left reduce sum v_force +compute 5 right reduce sum v_force + +thermo 1 +thermo_style custom step etotal pe c_3 ke evdwl ecoul epair etail & + pxx pyy pzz pxy pxz pyz & + c_1[1] c_1[2] c_4 c_5 fmax fnorm +thermo_modify format float %-16.10f +run 10 post no + +next newtn +jump SELF newtn + diff --git a/regtest/pair/compare.sh b/regtest/pair/compare.sh new file mode 100755 index 0000000000..293781fa85 --- /dev/null +++ b/regtest/pair/compare.sh @@ -0,0 +1,12 @@ +#!/bin/sh + +for s in log.* ; do \ + t=`echo $s | sed -e 's/log./ref./'` + grep -v ^Loop $s | egrep -v '(OpenMP|MPI|serial)' | grep -v 'Memory usage' | sed -e 's/-0\.0000000000/0.0000000000 /g' > $t + if [ -f refoutput/${t}.gz ] + then + zdiff -u refoutput/${t}.gz $t && rm $t + else + echo no reference output for $s + fi +done diff --git a/regtest/pair/in.charged b/regtest/pair/in.charged new file mode 100644 index 0000000000..6854b18ec3 --- /dev/null +++ b/regtest/pair/in.charged @@ -0,0 +1,26 @@ + +variable pstyle index lj_cut_coul_cut-01 lj_cut_coul_cut-02 lj_cut_coul_cut-03 & + lj_cut_coul_cut-04 lj_cut_coul_cut-05 lj_cut_coul_cut-06 +label pstyle + +############################################################# + +variable astyle index charge full +label astyle + +variable sbonds index "lj/coul 1.0 1.0 1.0" "lj/coul 0.5 0.5 0.5" & + "lj/coul 0.0 0.0 0.0" "lj 0.0 0.0 0.0" "lj 0.5 0.5 0.5" & + "coul 0.0 0.0 0.0" "coul 0.5 0.5 0.5" +label sbonds + +include common-1.inc + +next sbonds +jump SELF sbonds + +next astyle +jump SELF astyle + +next pstyle +jump SELF pstyle + diff --git a/regtest/pair/in.overlay b/regtest/pair/in.overlay new file mode 100644 index 0000000000..060bc2de66 --- /dev/null +++ b/regtest/pair/in.overlay @@ -0,0 +1,27 @@ + +variable pstyle index lj_cut_coul_cut-overlay-01 lj_cut_coul_cut-overlay-02 & + lj_cut_coul_cut-overlay-03 lj_cut_coul_cut-overlay-04 & + lj_cut_coul_cut-overlay-05 lj_cut_coul_cut-overlay-06 +label pstyle + +############################################################# + +variable astyle index charge full +label astyle + +variable sbonds index "lj/coul 1.0 1.0 1.0" "lj/coul 0.5 0.5 0.5" & + "lj/coul 0.0 0.0 0.0" "lj 0.0 0.0 0.0" "lj 0.5 0.5 0.5" & + "coul 0.0 0.0 0.0" "coul 0.5 0.5 0.5" +label sbonds + +include common-1.inc + +next sbonds +jump SELF sbonds + +next astyle +jump SELF astyle + +next pstyle +jump SELF pstyle + diff --git a/regtest/pair/in.simple b/regtest/pair/in.simple new file mode 100644 index 0000000000..6c370d6e59 --- /dev/null +++ b/regtest/pair/in.simple @@ -0,0 +1,25 @@ + +variable pstyle index lj_cut-01 lj_cut-02 lj_cut-03 lj_cut-04 & + lj_cut-05 lj_cut-06 +label pstyle + +############################################################# + +variable astyle index atomic bond angle charge molecular full +label astyle + +variable sbonds index "lj 1.0 1.0 1.0" "lj 0.5 0.5 0.5" & + "lj 0.0 0.0 0.0" +label sbonds + +include common-1.inc + +next sbonds +jump SELF sbonds + +next astyle +jump SELF astyle + +next pstyle +jump SELF pstyle + diff --git a/regtest/pair/lj_cut-01.inc b/regtest/pair/lj_cut-01.inc new file mode 100644 index 0000000000..d8e4d6de9e --- /dev/null +++ b/regtest/pair/lj_cut-01.inc @@ -0,0 +1,2 @@ +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 diff --git a/regtest/pair/lj_cut-02.inc b/regtest/pair/lj_cut-02.inc new file mode 100644 index 0000000000..d74a392518 --- /dev/null +++ b/regtest/pair/lj_cut-02.inc @@ -0,0 +1,2 @@ +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 1.9 diff --git a/regtest/pair/lj_cut-03.inc b/regtest/pair/lj_cut-03.inc new file mode 100644 index 0000000000..30fe6f6fd6 --- /dev/null +++ b/regtest/pair/lj_cut-03.inc @@ -0,0 +1,2 @@ +pair_style lj/cut 1.9 +pair_coeff 1 1 1.0 1.0 4.0 diff --git a/regtest/pair/lj_cut-04.inc b/regtest/pair/lj_cut-04.inc new file mode 100644 index 0000000000..4abe72661e --- /dev/null +++ b/regtest/pair/lj_cut-04.inc @@ -0,0 +1,3 @@ +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes diff --git a/regtest/pair/lj_cut-05.inc b/regtest/pair/lj_cut-05.inc new file mode 100644 index 0000000000..e20a0f1954 --- /dev/null +++ b/regtest/pair/lj_cut-05.inc @@ -0,0 +1,3 @@ +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 1.9 +pair_modify shift yes diff --git a/regtest/pair/lj_cut-06.inc b/regtest/pair/lj_cut-06.inc new file mode 100644 index 0000000000..98cc1e1e51 --- /dev/null +++ b/regtest/pair/lj_cut-06.inc @@ -0,0 +1,3 @@ +pair_style lj/cut 1.9 +pair_coeff 1 1 1.0 1.0 4.0 +pair_modify shift yes diff --git a/regtest/pair/lj_cut_coul_cut-01.inc b/regtest/pair/lj_cut_coul_cut-01.inc new file mode 100644 index 0000000000..0a754745b0 --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-01.inc @@ -0,0 +1,2 @@ +pair_style lj/cut/coul/cut 2.5 +pair_coeff 1 1 1.0 1.0 diff --git a/regtest/pair/lj_cut_coul_cut-02.inc b/regtest/pair/lj_cut_coul_cut-02.inc new file mode 100644 index 0000000000..7cc6b13203 --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-02.inc @@ -0,0 +1,2 @@ +pair_style lj/cut/coul/cut 2.5 1.9 +pair_coeff 1 1 1.0 1.0 1.9 diff --git a/regtest/pair/lj_cut_coul_cut-03.inc b/regtest/pair/lj_cut_coul_cut-03.inc new file mode 100644 index 0000000000..892033e67e --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-03.inc @@ -0,0 +1,2 @@ +pair_style lj/cut/coul/cut 1.9 2.5 +pair_coeff 1 1 1.0 1.0 4.0 diff --git a/regtest/pair/lj_cut_coul_cut-04.inc b/regtest/pair/lj_cut_coul_cut-04.inc new file mode 100644 index 0000000000..e3a7d240ab --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-04.inc @@ -0,0 +1,3 @@ +pair_style lj/cut/coul/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes diff --git a/regtest/pair/lj_cut_coul_cut-05.inc b/regtest/pair/lj_cut_coul_cut-05.inc new file mode 100644 index 0000000000..1a58f7af0e --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-05.inc @@ -0,0 +1,3 @@ +pair_style lj/cut/coul/cut 2.5 1.9 +pair_coeff 1 1 1.0 1.0 1.9 +pair_modify shift yes diff --git a/regtest/pair/lj_cut_coul_cut-06.inc b/regtest/pair/lj_cut_coul_cut-06.inc new file mode 100644 index 0000000000..338c0b1c57 --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-06.inc @@ -0,0 +1,3 @@ +pair_style lj/cut/coul/cut 1.9 2.5 +pair_coeff 1 1 1.0 1.0 4.0 +pair_modify shift yes diff --git a/regtest/pair/lj_cut_coul_cut-overlay-01.inc b/regtest/pair/lj_cut_coul_cut-overlay-01.inc new file mode 100644 index 0000000000..2edbd9f2f6 --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-overlay-01.inc @@ -0,0 +1,3 @@ +pair_style hybrid/overlay lj/cut 2.5 coul/cut 2.5 +pair_coeff 1 1 lj/cut 1.0 1.0 +pair_coeff 1 1 coul/cut diff --git a/regtest/pair/lj_cut_coul_cut-overlay-02.inc b/regtest/pair/lj_cut_coul_cut-overlay-02.inc new file mode 100644 index 0000000000..48e1d568e4 --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-overlay-02.inc @@ -0,0 +1,3 @@ +pair_style hybrid/overlay lj/cut 2.5 coul/cut 1.9 +pair_coeff 1 1 lj/cut 1.0 1.0 1.9 +pair_coeff 1 1 coul/cut 1.9 diff --git a/regtest/pair/lj_cut_coul_cut-overlay-03.inc b/regtest/pair/lj_cut_coul_cut-overlay-03.inc new file mode 100644 index 0000000000..4cc4390b3f --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-overlay-03.inc @@ -0,0 +1,3 @@ +pair_style hybrid/overlay lj/cut 1.9 coul/cut 2.5 +pair_coeff 1 1 lj/cut 1.0 1.0 4.0 +pair_coeff 1 1 coul/cut diff --git a/regtest/pair/lj_cut_coul_cut-overlay-04.inc b/regtest/pair/lj_cut_coul_cut-overlay-04.inc new file mode 100644 index 0000000000..f3db40cae4 --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-overlay-04.inc @@ -0,0 +1,4 @@ +pair_style hybrid/overlay lj/cut 2.5 coul/cut 2.5 +pair_coeff 1 1 lj/cut 1.0 1.0 +pair_coeff 1 1 coul/cut +pair_modify shift yes diff --git a/regtest/pair/lj_cut_coul_cut-overlay-05.inc b/regtest/pair/lj_cut_coul_cut-overlay-05.inc new file mode 100644 index 0000000000..c8135d8b41 --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-overlay-05.inc @@ -0,0 +1,4 @@ +pair_style hybrid/overlay lj/cut 2.5 coul/cut 1.9 +pair_coeff 1 1 lj/cut 1.0 1.0 1.9 +pair_coeff 1 1 coul/cut 1.9 +pair_modify shift yes diff --git a/regtest/pair/lj_cut_coul_cut-overlay-06.inc b/regtest/pair/lj_cut_coul_cut-overlay-06.inc new file mode 100644 index 0000000000..9c2712d702 --- /dev/null +++ b/regtest/pair/lj_cut_coul_cut-overlay-06.inc @@ -0,0 +1,4 @@ +pair_style hybrid/overlay lj/cut 1.9 coul/cut 2.5 +pair_coeff 1 1 lj/cut 1.0 1.0 4.0 +pair_coeff 1 1 coul/cut +pair_modify shift yes diff --git a/regtest/pair/nosfx.inc b/regtest/pair/nosfx.inc new file mode 100644 index 0000000000..21cee6667a --- /dev/null +++ b/regtest/pair/nosfx.inc @@ -0,0 +1,2 @@ + +# no packages included diff --git a/regtest/pair/omp-1-neigh.inc b/regtest/pair/omp-1-neigh.inc new file mode 100644 index 0000000000..23e0ffd7b4 --- /dev/null +++ b/regtest/pair/omp-1-neigh.inc @@ -0,0 +1,3 @@ + +package omp 1 force/neigh +include omp.inc diff --git a/regtest/pair/omp-1-no-neigh.inc b/regtest/pair/omp-1-no-neigh.inc new file mode 100644 index 0000000000..4cffa5abbd --- /dev/null +++ b/regtest/pair/omp-1-no-neigh.inc @@ -0,0 +1,3 @@ + +package omp 1 force +include omp.inc diff --git a/regtest/pair/omp-2-neigh.inc b/regtest/pair/omp-2-neigh.inc new file mode 100644 index 0000000000..c303f7e544 --- /dev/null +++ b/regtest/pair/omp-2-neigh.inc @@ -0,0 +1,3 @@ + +package omp 2 force/neigh +include omp.inc diff --git a/regtest/pair/omp-2-no-neigh.inc b/regtest/pair/omp-2-no-neigh.inc new file mode 100644 index 0000000000..9a6878d902 --- /dev/null +++ b/regtest/pair/omp-2-no-neigh.inc @@ -0,0 +1,3 @@ + +package omp 2 force +include omp.inc diff --git a/regtest/pair/omp-4-neigh.inc b/regtest/pair/omp-4-neigh.inc new file mode 100644 index 0000000000..8efe6e53ab --- /dev/null +++ b/regtest/pair/omp-4-neigh.inc @@ -0,0 +1,3 @@ + +package omp 4 force/neigh +include omp.inc diff --git a/regtest/pair/omp-4-no-neigh.inc b/regtest/pair/omp-4-no-neigh.inc new file mode 100644 index 0000000000..d88cbf83ee --- /dev/null +++ b/regtest/pair/omp-4-no-neigh.inc @@ -0,0 +1,3 @@ + +package omp 4 force +include omp.inc diff --git a/regtest/pair/omp.inc b/regtest/pair/omp.inc new file mode 100644 index 0000000000..78d7fe62dc --- /dev/null +++ b/regtest/pair/omp.inc @@ -0,0 +1,2 @@ +suffix omp +suffix on diff --git a/regtest/pair/opt.inc b/regtest/pair/opt.inc new file mode 100644 index 0000000000..bad14bb653 --- /dev/null +++ b/regtest/pair/opt.inc @@ -0,0 +1,3 @@ + +suffix opt +suffix on diff --git 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