diff --git a/examples/ASPHERE/box/in.box b/examples/ASPHERE/box/in.box index 2ec09faf56..b2c517f8ab 100644 --- a/examples/ASPHERE/box/in.box +++ b/examples/ASPHERE/box/in.box @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule @@ -67,7 +67,7 @@ delete_atoms overlap 1.0 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/box/in.box.mp b/examples/ASPHERE/box/in.box.mp index 2953552595..fa81c74542 100644 --- a/examples/ASPHERE/box/in.box.mp +++ b/examples/ASPHERE/box/in.box.mp @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule @@ -67,7 +67,7 @@ delete_atoms overlap 1.0 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/dimer/in.dimer b/examples/ASPHERE/dimer/in.dimer index 9e514d83f1..224db9937d 100644 --- a/examples/ASPHERE/dimer/in.dimer +++ b/examples/ASPHERE/dimer/in.dimer @@ -61,7 +61,7 @@ delete_atoms overlap 0.5 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/dimer/in.dimer.mp b/examples/ASPHERE/dimer/in.dimer.mp index 2970df022b..a637acaf87 100644 --- a/examples/ASPHERE/dimer/in.dimer.mp +++ b/examples/ASPHERE/dimer/in.dimer.mp @@ -61,7 +61,7 @@ delete_atoms overlap 0.5 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid b/examples/ASPHERE/ellipsoid/in.ellipsoid index 241f010771..be5c386b12 100644 --- a/examples/ASPHERE/ellipsoid/in.ellipsoid +++ b/examples/ASPHERE/ellipsoid/in.ellipsoid @@ -26,7 +26,7 @@ pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1 pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1 0.0 pair_coeff 2 2 1.0 1.0 1 1 1 1 1 1 0.0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big nve/asphere @@ -72,7 +72,7 @@ delete_atoms overlap 1.6 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp index 52c30db0a9..66028f3e0a 100644 --- a/examples/ASPHERE/ellipsoid/in.ellipsoid.mp +++ b/examples/ASPHERE/ellipsoid/in.ellipsoid.mp @@ -26,7 +26,7 @@ pair_coeff 1 1 1.0 1.0 1 1 1 1 1 1 pair_coeff 1 2 1.0 1.0 1 1 1 1 1 1 0.0 pair_coeff 2 2 1.0 1.0 1 1 1 1 1 1 0.0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big nve/asphere @@ -72,7 +72,7 @@ delete_atoms overlap 1.6 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/line/in.line b/examples/ASPHERE/line/in.line index 815eacfa35..3d145161ba 100644 --- a/examples/ASPHERE/line/in.line +++ b/examples/ASPHERE/line/in.line @@ -8,7 +8,7 @@ read_data data.line velocity all create 1.44 320984 loop geom -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes neigh_modify exclude molecule/intra all diff --git a/examples/ASPHERE/line/in.line.srd b/examples/ASPHERE/line/in.line.srd index 6ec1998d31..a32bde0b76 100644 --- a/examples/ASPHERE/line/in.line.srd +++ b/examples/ASPHERE/line/in.line.srd @@ -34,7 +34,7 @@ reset_timestep 0 velocity small create 1.44 87287 loop geom -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes neigh_modify exclude molecule/intra big include big diff --git a/examples/ASPHERE/poly/in.poly b/examples/ASPHERE/poly/in.poly index 3496a774bb..169ec081ab 100644 --- a/examples/ASPHERE/poly/in.poly +++ b/examples/ASPHERE/poly/in.poly @@ -28,7 +28,7 @@ pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 4 4 0.0 1.0 0.0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big nve @@ -70,7 +70,7 @@ delete_atoms overlap 1.0 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/poly/in.poly.mp b/examples/ASPHERE/poly/in.poly.mp index 1c6a1faee3..9c14ba79a5 100644 --- a/examples/ASPHERE/poly/in.poly.mp +++ b/examples/ASPHERE/poly/in.poly.mp @@ -28,7 +28,7 @@ pair_coeff 2 2 1.0 2.0 2.24 pair_coeff 3 3 1.0 1.5 1.68 pair_coeff 4 4 0.0 1.0 0.0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big nve @@ -70,7 +70,7 @@ delete_atoms overlap 1.0 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/star/in.star b/examples/ASPHERE/star/in.star index 6711e7a0a7..c2c5059ddc 100644 --- a/examples/ASPHERE/star/in.star +++ b/examples/ASPHERE/star/in.star @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule @@ -67,7 +67,7 @@ delete_atoms overlap 0.5 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/star/in.star.mp b/examples/ASPHERE/star/in.star.mp index de5f23dfb6..43d19aa3c3 100644 --- a/examples/ASPHERE/star/in.star.mp +++ b/examples/ASPHERE/star/in.star.mp @@ -24,7 +24,7 @@ pair_coeff 1 2 0.0 0.0 variable prefactor equal ramp(0,60) fix soft all adapt 1 pair soft a * * v_prefactor -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes fix 1 big rigid molecule @@ -67,7 +67,7 @@ delete_atoms overlap 0.5 small big reset_timestep 0 -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes comm_modify mode multi group big vel yes diff --git a/examples/ASPHERE/tri/in.tri.srd b/examples/ASPHERE/tri/in.tri.srd index e7ef6ef59a..9bfc9d7b65 100644 --- a/examples/ASPHERE/tri/in.tri.srd +++ b/examples/ASPHERE/tri/in.tri.srd @@ -33,7 +33,7 @@ reset_timestep 0 velocity small create 1.44 87287 loop geom -neighbor 0.3 bin +neighbor 0.3 multi neigh_modify delay 0 every 1 check yes neigh_modify exclude molecule/intra big include big diff --git a/examples/USER/cgsdk/sds-monolayer/in.sds-hybrid b/examples/USER/cgsdk/sds-monolayer/in.sds-hybrid index 3a9fcc13a9..eb3eca9c96 100644 --- a/examples/USER/cgsdk/sds-monolayer/in.sds-hybrid +++ b/examples/USER/cgsdk/sds-monolayer/in.sds-hybrid @@ -37,10 +37,11 @@ atom_modify first charged kspace_style pppm/cg 0.00001 kspace_modify order 3 -comm_modify mode multi neighbor 2.0 multi neigh_modify delay 4 every 2 check yes +comm_modify mode multi + timestep 10.0 fix 1 all nvt temp 310.0 310.0 100.0