more updates for coul/*, gauss and gauss/cut

regtest/restart/coul_cut.inc

@@ -0,0 +1,2 @@
+pair_style coul/cut 2.5
+pair_coeff 1 1

regtest/restart/coul_debye.inc

@@ -0,0 +1,2 @@
+pair_style coul/debye 2.5
+pair_coeff 1 1 2.5

regtest/restart/coul_diel.inc

@@ -0,0 +1,2 @@
+pair_style coul/diel 2.5
+pair_coeff 1 1 78. 1.375 0.112

regtest/restart/coul_long.inc

@@ -0,0 +1,3 @@
+pair_style coul/long 2.5
+pair_coeff 1 1
+kspace_style ewald 0.1

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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