diff --git a/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve b/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve index 08ef9fc219..f6ea882b2b 100644 --- a/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve +++ b/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve @@ -9,7 +9,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 100.0 0 0 +pair_style eff/cut 100.0 pair_coeff * * communicate single vel yes diff --git a/examples/USER/eff/Be-solid/in.Be-solid.spe b/examples/USER/eff/Be-solid/in.Be-solid.spe index c07e1a132e..f62af6816d 100644 --- a/examples/USER/eff/Be-solid/in.Be-solid.spe +++ b/examples/USER/eff/Be-solid/in.Be-solid.spe @@ -9,7 +9,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 31.6125 0 0 +pair_style eff/cut 31.6125 pair_coeff * * communicate single vel yes diff --git a/examples/USER/eff/ECP/SiC/bulk/in.SiC b/examples/USER/eff/ECP/SiC/bulk/in.SiC index 2ce74232a6..728446ef29 100644 --- a/examples/USER/eff/ECP/SiC/bulk/in.SiC +++ b/examples/USER/eff/ECP/SiC/bulk/in.SiC @@ -9,7 +9,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 20.0 limit_eradius pressure_with_evirials ecp 1 Si 2 C +pair_style eff/cut 20.0 limit/eradius pressure/evirials ecp 1 Si 2 C pair_coeff * * pair_coeff 1 s 0.320852 2.283269 0.814857 pair_coeff 2 p 22.721015 0.728733 1.103199 17.695345 6.693621 diff --git a/examples/USER/eff/H/in.h_atom.spe.ang b/examples/USER/eff/H/in.h_atom.spe.ang index 2b827720c2..ba9ea02515 100644 --- a/examples/USER/eff/H/in.h_atom.spe.ang +++ b/examples/USER/eff/H/in.h_atom.spe.ang @@ -9,7 +9,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 0.529177249 0 0 +pair_style eff/cut 0.529177249 pair_coeff * * communicate single vel yes diff --git a/examples/USER/eff/H/in.h_atom.spe.bohr b/examples/USER/eff/H/in.h_atom.spe.bohr index a925434ee4..7784b07caa 100644 --- a/examples/USER/eff/H/in.h_atom.spe.bohr +++ b/examples/USER/eff/H/in.h_atom.spe.bohr @@ -9,7 +9,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 1.0 0 0 +pair_style eff/cut 1.0 pair_coeff * * communicate single vel yes diff --git a/examples/USER/eff/H2/in.h2 b/examples/USER/eff/H2/in.h2 index ad3cfa20f9..84218e86f2 100644 --- a/examples/USER/eff/H2/in.h2 +++ b/examples/USER/eff/H2/in.h2 @@ -9,7 +9,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 6.447968 0 1 +pair_style eff/cut 6.447968 pressure/evirials pair_coeff * * communicate single vel yes diff --git a/examples/USER/eff/H_plasma/in.h2bulk.npt b/examples/USER/eff/H_plasma/in.h2bulk.npt index 7a40b46831..30f5ca0910 100644 --- a/examples/USER/eff/H_plasma/in.h2bulk.npt +++ b/examples/USER/eff/H_plasma/in.h2bulk.npt @@ -9,7 +9,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 30.627847 0 0 +pair_style eff/cut 30.627847 pair_coeff * * neigh_modify one 20000 page 200000 diff --git a/examples/USER/eff/H_plasma/in.h2bulk.nve b/examples/USER/eff/H_plasma/in.h2bulk.nve index 533b328096..74ce5afbc5 100644 --- a/examples/USER/eff/H_plasma/in.h2bulk.nve +++ b/examples/USER/eff/H_plasma/in.h2bulk.nve @@ -9,7 +9,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 30.627847 0 0 +pair_style eff/cut 30.627847 pair_coeff * * neigh_modify one 10000 page 100000 diff --git a/examples/USER/eff/H_plasma/in.h2bulk.nve.ang b/examples/USER/eff/H_plasma/in.h2bulk.nve.ang index ad2bc074ce..ecb0ac54c9 100644 --- a/examples/USER/eff/H_plasma/in.h2bulk.nve.ang +++ b/examples/USER/eff/H_plasma/in.h2bulk.nve.ang @@ -9,7 +9,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 16.207559818252903 1 1 +pair_style eff/cut 16.207559818252903 limit/eradius pressure/evirials pair_coeff * * neigh_modify one 10000 page 100000 diff --git a/examples/USER/eff/Li-dendritic/in.Li-dendritic.min b/examples/USER/eff/Li-dendritic/in.Li-dendritic.min index 2c9d986965..9162183208 100644 --- a/examples/USER/eff/Li-dendritic/in.Li-dendritic.min +++ b/examples/USER/eff/Li-dendritic/in.Li-dendritic.min @@ -10,7 +10,7 @@ atom_style electron #read_data data.${sname} read_restart ${sname}.min.restart2 -pair_style eff/cut 50.112 0 0 +pair_style eff/cut 50.112 pair_coeff * * communicate single vel yes diff --git a/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt b/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt index 8ae71f9a95..815678f65e 100644 --- a/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt +++ b/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt @@ -10,7 +10,7 @@ atom_style electron read_data data.${sname} #read_restart ${sname}.min.restart -pair_style eff/cut 50.112 0 0 +pair_style eff/cut 50.112 pair_coeff * * communicate single vel yes diff --git a/examples/USER/eff/Li-solid/in.Li.ang b/examples/USER/eff/Li-solid/in.Li.ang index 305d688bf6..f1a12710d7 100644 --- a/examples/USER/eff/Li-solid/in.Li.ang +++ b/examples/USER/eff/Li-solid/in.Li.ang @@ -8,10 +8,10 @@ dielectric 1.0 atom_style electron -#read_data data.${sname} -read_restart ${sname}.min.restart +read_data data.${sname} +#read_restart ${sname}.min.restart -pair_style eff/cut 11.049221 1 1 +pair_style eff/cut 11.049221 limit/eradius pressure/evirials pair_coeff * * communicate single vel yes diff --git a/examples/USER/eff/Li-solid/in.Li.bohr b/examples/USER/eff/Li-solid/in.Li.bohr index cd1fe5ec87..fc6af919ba 100644 --- a/examples/USER/eff/Li-solid/in.Li.bohr +++ b/examples/USER/eff/Li-solid/in.Li.bohr @@ -10,7 +10,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 20.88 1 1 +pair_style eff/cut 20.88 limit/eradius pressure/evirials pair_coeff * * communicate single vel yes diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang b/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang index 8477bb08a0..aa6760bc91 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.ang @@ -12,7 +12,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 529.177249 0 0 +pair_style eff/cut 529.177249 pair_coeff * * compute energies all pair eff/cut diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr b/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr index b36b859c70..6d087e81cc 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.bohr @@ -12,7 +12,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 1000.0 0 0 +pair_style eff/cut 1000.0 pair_coeff * * compute energies all pair eff/cut diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang index a41687bfae..9abcced9e6 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.ang @@ -12,7 +12,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 1000.0 1 1 +pair_style eff/cut 1000.0 limit/eradius pressure/evirials pair_coeff * * compute energies all pair eff/cut diff --git a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr index 7156fea7be..75f072c503 100644 --- a/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr +++ b/examples/USER/eff/fixed-core/CH4/in.CH4fc.spe.bohr @@ -12,7 +12,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 1000.0 1 1 +pair_style eff/cut 1000.0 limit/eradius pressure/evirials pair_coeff * * compute energies all pair eff/cut diff --git a/src/USER-EFF/pair_eff_cut.cpp b/src/USER-EFF/pair_eff_cut.cpp index 737b22c90c..6c728d0da0 100644 --- a/src/USER-EFF/pair_eff_cut.cpp +++ b/src/USER-EFF/pair_eff_cut.cpp @@ -807,11 +807,11 @@ void PairEffCut::settings(int narg, char **arg) int ecp_found = 0; while (iarg < narg) { - if (strcmp(arg[iarg],"limit_eradius") == 0) { + if (strcmp(arg[iarg],"limit/eradius") == 0) { limit_eradius_flag = 1; iarg += 1; } - else if (strcmp(arg[iarg],"pressure_with_evirials") == 0) { + else if (strcmp(arg[iarg],"pressure/evirials") == 0) { pressure_with_evirials_flag = 1; iarg += 1; }