diff --git a/regtest/restart/coul_cut.inc b/regtest/restart/coul_cut.inc new file mode 100644 index 0000000000..62a1273053 --- /dev/null +++ b/regtest/restart/coul_cut.inc @@ -0,0 +1,2 @@ +pair_style coul/cut 2.5 +pair_coeff 1 1 diff --git a/regtest/restart/coul_debye.inc b/regtest/restart/coul_debye.inc new file mode 100644 index 0000000000..52c7e7288a --- /dev/null +++ b/regtest/restart/coul_debye.inc @@ -0,0 +1,2 @@ +pair_style coul/debye 2.5 +pair_coeff 1 1 2.5 diff --git a/regtest/restart/coul_diel.inc b/regtest/restart/coul_diel.inc new file mode 100644 index 0000000000..4a9d17e39f --- /dev/null +++ b/regtest/restart/coul_diel.inc @@ -0,0 +1,2 @@ +pair_style coul/diel 2.5 +pair_coeff 1 1 78. 1.375 0.112 diff --git a/regtest/restart/coul_long.inc b/regtest/restart/coul_long.inc new file mode 100644 index 0000000000..53ebe7f5c4 --- /dev/null +++ b/regtest/restart/coul_long.inc @@ -0,0 +1,3 @@ +pair_style coul/long 2.5 +pair_coeff 1 1 +kspace_style ewald 0.1 diff --git a/regtest/restart/in.restart2data b/regtest/restart/in.restart2data index ce5a9a1daf..cd1e1104e1 100644 --- a/regtest/restart/in.restart2data +++ b/regtest/restart/in.restart2data @@ -1,5 +1,5 @@ -variable pstyle index lj_cut lj_sdk +variable pstyle index coul_cut coul_diel coul_long gauss gauss_cut lj_cut lj_sdk label pstyle_non variable newtn index on diff --git a/regtest/restart/refoutput/coul_cut.ref-nosfx-01 b/regtest/restart/refoutput/coul_cut.ref-nosfx-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/coul_cut.ref-nosfx-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/coul_cut.ref-nosfx-02 b/regtest/restart/refoutput/coul_cut.ref-nosfx-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/coul_cut.ref-nosfx-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/coul_cut.ref-omp-01 b/regtest/restart/refoutput/coul_cut.ref-omp-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/coul_cut.ref-omp-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/coul_cut.ref-omp-02 b/regtest/restart/refoutput/coul_cut.ref-omp-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/coul_cut.ref-omp-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/coul_cut.ref-opt-01 b/regtest/restart/refoutput/coul_cut.ref-opt-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/coul_cut.ref-opt-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/coul_cut.ref-opt-02 b/regtest/restart/refoutput/coul_cut.ref-opt-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/coul_cut.ref-opt-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/coul_diel.ref-nosfx-01 b/regtest/restart/refoutput/coul_diel.ref-nosfx-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/coul_diel.ref-nosfx-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/coul_diel.ref-nosfx-02 b/regtest/restart/refoutput/coul_diel.ref-nosfx-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/coul_diel.ref-nosfx-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/coul_diel.ref-omp-01 b/regtest/restart/refoutput/coul_diel.ref-omp-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/coul_diel.ref-omp-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/coul_diel.ref-omp-02 b/regtest/restart/refoutput/coul_diel.ref-omp-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/coul_diel.ref-omp-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/coul_diel.ref-opt-01 b/regtest/restart/refoutput/coul_diel.ref-opt-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/coul_diel.ref-opt-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/coul_diel.ref-opt-02 b/regtest/restart/refoutput/coul_diel.ref-opt-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/coul_diel.ref-opt-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/coul_long.ref-nosfx-01 b/regtest/restart/refoutput/coul_long.ref-nosfx-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/coul_long.ref-nosfx-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/coul_long.ref-nosfx-02 b/regtest/restart/refoutput/coul_long.ref-nosfx-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/coul_long.ref-nosfx-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/coul_long.ref-omp-01 b/regtest/restart/refoutput/coul_long.ref-omp-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/coul_long.ref-omp-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/coul_long.ref-omp-02 b/regtest/restart/refoutput/coul_long.ref-omp-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/coul_long.ref-omp-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/coul_long.ref-opt-01 b/regtest/restart/refoutput/coul_long.ref-opt-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/coul_long.ref-opt-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/coul_long.ref-opt-02 b/regtest/restart/refoutput/coul_long.ref-opt-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/coul_long.ref-opt-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/gauss.ref-nosfx-01 b/regtest/restart/refoutput/gauss.ref-nosfx-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/gauss.ref-nosfx-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/gauss.ref-nosfx-02 b/regtest/restart/refoutput/gauss.ref-nosfx-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/gauss.ref-nosfx-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/gauss.ref-omp-01 b/regtest/restart/refoutput/gauss.ref-omp-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/gauss.ref-omp-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/gauss.ref-omp-02 b/regtest/restart/refoutput/gauss.ref-omp-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/gauss.ref-omp-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/gauss.ref-opt-01 b/regtest/restart/refoutput/gauss.ref-opt-01 new file mode 100644 index 0000000000..2a813a5c90 --- /dev/null +++ b/regtest/restart/refoutput/gauss.ref-opt-01 @@ -0,0 +1,28 @@ + +2 atoms +1 bonds + +1 atom types +1 bond types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-1.0000000000000000e+01 1.0000000000000000e+01 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 +2 1 1 -5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 1.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/regtest/restart/refoutput/gauss.ref-opt-02 b/regtest/restart/refoutput/gauss.ref-opt-02 new file mode 100644 index 0000000000..86f13f471c --- /dev/null +++ b/regtest/restart/refoutput/gauss.ref-opt-02 @@ -0,0 +1,47 @@ + +4 atoms +3 bonds +2 angles +1 dihedrals + +1 atom types +1 bond types +1 angle types +1 dihedral types + +-1.0000000000000000e+01 1.0000000000000000e+01 xlo xhi +-1.0000000000000000e+01 1.0000000000000000e+01 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 1 + +Atoms + +1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +2 1 1 -3.3333299999999999e-01 7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +3 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 +4 1 1 1.0000000000000000e+00 7.5000000000000000e-01 7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +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/restart/refoutput/gauss_cut.ref-nosfx-01 b/regtest/restart/refoutput/gauss_cut.ref-nosfx-01 index 1fea8228d4..2a813a5c90 100644 --- a/regtest/restart/refoutput/gauss_cut.ref-nosfx-01 +++ b/regtest/restart/refoutput/gauss_cut.ref-nosfx-01 @@ -13,9 +13,6 @@ Masses 1 1 -Pair Coeffs - - Atoms 1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 diff --git a/regtest/restart/refoutput/gauss_cut.ref-nosfx-02 b/regtest/restart/refoutput/gauss_cut.ref-nosfx-02 index 8061ea4d1d..86f13f471c 100644 --- a/regtest/restart/refoutput/gauss_cut.ref-nosfx-02 +++ b/regtest/restart/refoutput/gauss_cut.ref-nosfx-02 @@ -17,9 +17,6 @@ Masses 1 1 -Pair Coeffs - - Atoms 1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 diff --git a/regtest/restart/refoutput/gauss_cut.ref-omp-01 b/regtest/restart/refoutput/gauss_cut.ref-omp-01 index 1fea8228d4..2a813a5c90 100644 --- a/regtest/restart/refoutput/gauss_cut.ref-omp-01 +++ b/regtest/restart/refoutput/gauss_cut.ref-omp-01 @@ -13,9 +13,6 @@ Masses 1 1 -Pair Coeffs - - Atoms 1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 diff --git a/regtest/restart/refoutput/gauss_cut.ref-omp-02 b/regtest/restart/refoutput/gauss_cut.ref-omp-02 index 8061ea4d1d..86f13f471c 100644 --- a/regtest/restart/refoutput/gauss_cut.ref-omp-02 +++ b/regtest/restart/refoutput/gauss_cut.ref-omp-02 @@ -17,9 +17,6 @@ Masses 1 1 -Pair Coeffs - - Atoms 1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 diff --git a/regtest/restart/refoutput/gauss_cut.ref-opt-01 b/regtest/restart/refoutput/gauss_cut.ref-opt-01 index 1fea8228d4..2a813a5c90 100644 --- a/regtest/restart/refoutput/gauss_cut.ref-opt-01 +++ b/regtest/restart/refoutput/gauss_cut.ref-opt-01 @@ -13,9 +13,6 @@ Masses 1 1 -Pair Coeffs - - Atoms 1 1 1 5.0000000000000000e-01 0.0000000000000000e+00 0.0000000000000000e+00 -1.0000000000000000e+00 0 0 0 diff --git a/regtest/restart/refoutput/gauss_cut.ref-opt-02 b/regtest/restart/refoutput/gauss_cut.ref-opt-02 index 8061ea4d1d..86f13f471c 100644 --- a/regtest/restart/refoutput/gauss_cut.ref-opt-02 +++ b/regtest/restart/refoutput/gauss_cut.ref-opt-02 @@ -17,9 +17,6 @@ Masses 1 1 -Pair Coeffs - - Atoms 1 1 1 -3.3333299999999999e-01 -7.5000000000000000e-01 -7.5000000000000000e-01 0.0000000000000000e+00 0 0 0 diff --git a/regtest/restart/updateref.sh b/regtest/restart/updateref.sh index 5753b85f88..6723e4962a 100755 --- a/regtest/restart/updateref.sh +++ b/regtest/restart/updateref.sh @@ -4,7 +4,8 @@ for r in *.restart-*-* ; do \ t=`echo $r | sed -e 's/.restart-/.ref-/'` c=`echo $r | sed -e 's/.restart-/.coeff-/'` s=`echo $r | sed -e 's/.restart-/.data-/'` - test -f $s || echo "no data file $s found for restart $r" && continue + test -f $s || echo "no data file $s found for restart $r" + test -f $s || continue grep -v LAMMPS $s | sed -e 's/-0\.0000000000/0.0000000000 /g' > refoutput/${t} test -f $c && grep -v LAMMPS $c | sed -e 's/-0\.0000000000/0.0000000000 /g' >> refoutput/${t} done