From f507e30d3698a44103b6acc404d20aa484a977ea Mon Sep 17 00:00:00 2001 From: oywg11 Date: Sat, 3 Jun 2023 22:52:45 +0800 Subject: [PATCH] update input files of examples --- .../aip_water_2dm/COH.aip.water.2dm | 1 + .../gra_water.data | 0 .../in.gr_water | 22 +++++++++---------- .../in.gr_water.opt | 22 +++++++++---------- .../log.18May23.water.g++.1 | 0 .../log.18May23.water.g++.4 | 0 .../log.18May23.water.opt.g++.1 | 0 .../log.18May23.water.opt.g++.4 | 0 .../PACKAGES/interlayer/ilp_water_2dm/COH.ILP | 1 - 9 files changed, 23 insertions(+), 23 deletions(-) create mode 120000 examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/gra_water.data (100%) rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/in.gr_water (73%) rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/in.gr_water.opt (73%) rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/log.18May23.water.g++.1 (100%) rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/log.18May23.water.g++.4 (100%) rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/log.18May23.water.opt.g++.1 (100%) rename examples/PACKAGES/interlayer/{ilp_water_2dm => aip_water_2dm}/log.18May23.water.opt.g++.4 (100%) delete mode 120000 examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP diff --git a/examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm b/examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm new file mode 120000 index 0000000000..fe5cccfcd2 --- /dev/null +++ b/examples/PACKAGES/interlayer/aip_water_2dm/COH.aip.water.2dm @@ -0,0 +1 @@ +../../../../potentials/COH.aip.water.2dm \ No newline at end of file diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/gra_water.data b/examples/PACKAGES/interlayer/aip_water_2dm/gra_water.data similarity index 100% rename from examples/PACKAGES/interlayer/ilp_water_2dm/gra_water.data rename to examples/PACKAGES/interlayer/aip_water_2dm/gra_water.data diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water similarity index 73% rename from examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water rename to examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water index 9fccbf733b..9f8e717a7e 100644 --- a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water +++ b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water @@ -12,13 +12,13 @@ group gr molecule 1 group water molecule 2 ######################## Potential defition ############################## # Interlayer potential -pair_style hybrid/overlay ilp/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5 +pair_style hybrid/overlay aip/water/2dm 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5 #################################################################### pair_coeff 1 1 none -pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O +pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H -pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H -pair_coeff * * ilp/water/2dm COH.ILP C Ow Hw # C-water +pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H +pair_coeff * * aip/water/2dm COH.aip.water.2dm C Ow Hw # C-H2O # bond and angle bond_style harmonic bond_coeff 1 0.0 0.9572 @@ -32,7 +32,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000 #################################################################### # Calculate pair energy compute 1 all pair lj/cut/tip4p/long -compute 2 all pair ilp/water/2dm +compute 2 all pair aip/water/2dm compute wt water temp variable TIP4P equal c_1 variable EILP equal c_2 # total interlayer energy @@ -42,10 +42,10 @@ thermo_style custom step etotal pe ke v_TIP4P v_EILP v_temp_wt thermo 100 thermo_modify lost error -fix subf gr setforce 0.0 0.0 0.0 -fix 1 water shake 0.0001 20 100 b 1 a 1 +fix subf gr setforce 0.0 0.0 0.0 +fix 1 water shake 0.0001 20 100 b 1 a 1 -timestep 1e-3 -velocity water create 300.0 12345 dist gaussian mom yes rot yes -fix 2 water nve -run 1000 +timestep 1e-3 +velocity water create 300.0 12345 dist gaussian mom yes rot yes +fix 2 water nve +run 1000 diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt similarity index 73% rename from examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt rename to examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt index 1b38ab6e6e..8494bfcb3e 100644 --- a/examples/PACKAGES/interlayer/ilp_water_2dm/in.gr_water.opt +++ b/examples/PACKAGES/interlayer/aip_water_2dm/in.gr_water.opt @@ -12,13 +12,13 @@ group gr molecule 1 group water molecule 2 ######################## Potential defition ############################## # Interlayer potential -pair_style hybrid/overlay ilp/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5 +pair_style hybrid/overlay aip/water/2dm/opt 16.0 lj/cut/tip4p/long 2 3 1 1 0.1546 10 8.5 #################################################################### pair_coeff 1 1 none -pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O +pair_coeff 2 2 lj/cut/tip4p/long 8.0313e-3 3.1589 # O-O pair_coeff 2 3 lj/cut/tip4p/long 0.0 0.0 # O-H -pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H -pair_coeff * * ilp/water/2dm/opt COH.ILP C Ow Hw # C-water +pair_coeff 3 3 lj/cut/tip4p/long 0.0 0.0 # H-H +pair_coeff * * aip/water/2dm/opt COH.aip.water.2dm C Ow Hw # C-H2O # bond and angle bond_style harmonic bond_coeff 1 0.0 0.9572 @@ -32,7 +32,7 @@ neigh_modify every 1 delay 5 check yes page 1000000 one 100000 #################################################################### # Calculate pair energy compute 1 all pair lj/cut/tip4p/long -compute 2 all pair ilp/water/2dm/opt +compute 2 all pair aip/water/2dm/opt compute wt water temp variable TIP4P equal c_1 variable EILP equal c_2 # total interlayer energy @@ -42,10 +42,10 @@ thermo_style custom step etotal pe ke v_TIP4P v_EILP v_temp_wt thermo 100 thermo_modify lost error -fix subf gr setforce 0.0 0.0 0.0 -fix 1 water shake 0.0001 20 100 b 1 a 1 +fix subf gr setforce 0.0 0.0 0.0 +fix 1 water shake 0.0001 20 100 b 1 a 1 -timestep 1e-3 -velocity water create 300.0 12345 dist gaussian mom yes rot yes -fix 2 water nve -run 1000 +timestep 1e-3 +velocity water create 300.0 12345 dist gaussian mom yes rot yes +fix 2 water nve +run 1000 diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.1 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.1 similarity index 100% rename from examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.1 rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.1 diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.4 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.4 similarity index 100% rename from examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.g++.4 rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.g++.4 diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.1 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.1 similarity index 100% rename from examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.1 rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.1 diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.4 b/examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.4 similarity index 100% rename from examples/PACKAGES/interlayer/ilp_water_2dm/log.18May23.water.opt.g++.4 rename to examples/PACKAGES/interlayer/aip_water_2dm/log.18May23.water.opt.g++.4 diff --git a/examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP b/examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP deleted file mode 120000 index 526995dae4..0000000000 --- a/examples/PACKAGES/interlayer/ilp_water_2dm/COH.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/COH.ILP \ No newline at end of file