#mp-558200 units metal atom_style charge dimension 3 boundary p s p neigh_modify every 1 delay 0 check yes lattice custom 7.136 origin 0.5 0.5 0.5 & a1 1 0.00000000 .00000000 & a2 0.00000000 0.97001 .00000000 & a3 .00000000 .00000000 0.97001 & basis 0.9519 0.7049 0.5513 & basis 0.7951 0.5481 0.9487 & basis 0.7049 0.0481 0.4487 & basis 0.5481 0.2049 0.0513 & basis 0.4519 0.7951 0.0513 & basis 0.2951 0.9519 0.4487 & basis 0.2049 0.4519 0.9487 & basis 0.0481 0.2951 0.5513 & basis 0 0.5 0.0512 & basis 0 0.5 0.4488 & basis 0.158 0.342 0.75 & basis 0.1585 0.8169 0.5808 & basis 0.1831 0.1585 0.4192 & basis 0.3169 0.6585 0.9192 & basis 0.3415 0.3169 0.0808 & basis 0.342 0.842 0.25 & basis 0.5 0 0.9488 & basis 0.5 0 0.5512 & basis 0.658 0.158 0.25 & basis 0.6585 0.6831 0.0808 & basis 0.6831 0.3415 0.9192 & basis 0.8169 0.8415 0.4192 & basis 0.8415 0.1831 0.5808 & basis 0.842 0.658 0.75 & region box block 0 250 0 105 -5 5 units box create_box 3 box mass 1 28.09 mass 2 16.0 mass 3 58.93 # atom regions region lo-fixed block 50 150 0 5 -5 5 units box region above-lo block INF INF INF 5 INF INF side out units box region hi-fixed block 0 100 100 105 -5 5 units box region below-hi block INF INF 100 INF INF INF side out units box region slab1 block 50 150 5 15 -5 5 units box region slab2 block 50 150 15 25 -5 5 units box region slab3 block 50 150 25 35 -5 5 units box region slab4 block 50 150 35 45 -5 5 units box region slab5 block 50 150 45 55 -5 5 units box region slab6 block 0 100 50 60 -5 5 units box region slab7 block 0 100 60 70 -5 5 units box region slab8 block 0 100 70 80 -5 5 units box region slab9 block 0 100 80 90 -5 5 units box region slab10 block 0 100 90 100 -5 5 units box region lo-asperity sphere 100 5 0 50 units box region hi-asperity sphere 50 100 0 50 units box region lo-half-sphere intersect 2 lo-asperity above-lo region hi-half-sphere intersect 2 hi-asperity below-hi region sensor1 intersect 2 lo-half-sphere slab1 region sensor2 intersect 2 lo-half-sphere slab2 region sensor3 intersect 2 lo-half-sphere slab3 region sensor4 intersect 2 lo-half-sphere slab4 region sensor5 intersect 2 lo-half-sphere slab5 region sensor6 intersect 2 hi-half-sphere slab6 region sensor7 intersect 2 hi-half-sphere slab7 region sensor8 intersect 2 hi-half-sphere slab8 region sensor9 intersect 2 hi-half-sphere slab9 region sensor10 intersect 2 hi-half-sphere slab10 region sio2 union 2 lo-half-sphere lo-fixed create_atoms 1 region sio2 & basis 1 1 & basis 2 1 & basis 3 1 & basis 4 1 & basis 5 1 & basis 6 1 & basis 7 1 & basis 8 1 & basis 9 2 & basis 10 2 & basis 11 2 & basis 12 2 & basis 13 2 & basis 14 2 & basis 15 2 & basis 16 2 & basis 17 2 & basis 18 2 & basis 19 2 & basis 20 2 & basis 21 2 & basis 22 2 & basis 23 2 & basis 24 2 lattice fcc 3.544 create_atoms 3 region hi-half-sphere create_atoms 3 region hi-fixed pair_style hybrid tersoff morse 7.0 eam/alloy lj/cut 5.0 pair_coeff * * eam/alloy Co.eam.alloy NULL NULL Co pair_coeff 2 3 morse 0.607 8.104 2.758 7.0 pair_coeff 1 3 lj/cut 0.029 3.17 pair_coeff * * tersoff SiO.tersoff Si O NULL group lo-fixed region lo-fixed group hi-fixed region hi-fixed group lo-half-sphere region lo-half-sphere group hi-half-sphere region hi-half-sphere group sensor1 region sensor1 group sensor2 region sensor2 group sensor3 region sensor3 group sensor4 region sensor4 group sensor5 region sensor5 group sensor6 region sensor6 group sensor7 region sensor7 group sensor8 region sensor8 group sensor9 region sensor9 group sensor10 region sensor10 group boundary union lo-fixed hi-fixed group mobile subtract all boundary group driven union mobile lo-fixed min_style cg minimize 1.0e-12 1.0e-12 1000 1000 compute asp mobile temp/partial 0 1 1 compute 1 sensor1 temp compute 2 sensor2 temp compute 3 sensor3 temp compute 4 sensor4 temp compute 5 sensor5 temp compute 6 sensor6 temp/partial 0 1 1 compute 7 sensor7 temp/partial 0 1 1 compute 8 sensor8 temp/partial 0 1 1 compute 9 sensor9 temp/partial 0 1 1 compute 10 sensor10 temp/partial 0 1 1 compute lo_asp lo-half-sphere temp compute hi_asp hi-half-sphere temp/partial 0 1 1 velocity mobile create 300 482748 temp asp # intial velocities fix 1 driven nve fix 2 lo-fixed setforce 0.0 0.0 0.0 fix 3 hi-fixed setforce 0.0 0.0 0.0 fix 4 sensor1 temp/rescale 100 300 300 0.1 1 fix 5 sensor10 temp/rescale 100 300 300 0.1 1 fix_modify 5 temp 10 timestep 0.002 thermo 100 dump 1 all atom 3000 dump1.cu75dR10 dump 2 all dcd 1000 dcd1.cu75dR10 dump 3 hi-fixed custom 3000 vel75dR101.txt id vx vy vz dump 4 all custom 100 W7.xyz id type x y z thermo_style custom step temp c_lo_asp c_1 c_2 c_3 c_4 c_5 c_6 c_7 c_8 c_9 c_10 c_hi_asp pe ke etotal vol f_2[1] f_2[2] f_2[3] f_3[1] f_3[2] f_3[3] thermo_modify format 1 %07d format 2 %7.3f format 3 %7.3f format 4 %7.3f format 5 %7.3f format 6 %7.3f format 7 %7.3f format 8 %7.3f format 9 %7.3f format 10 %7.3f format 11 %7.3f format 12 %7.3f format 13 %7.3f format 14 %7.3f format 15 %10.3f format 16 %10.3f format 17 %10.3f format 18 %10.3f format 19 %011.6f format 20 %011.6f format 21 %011.6f format 22 %011.6f format 23 %011.6f format 24 %011.6f run 5000 fix 6 hi-fixed move linear 0.1 0.0 0.0 units box #variable VX equal(exp(step/30000)-exp(-step/30000))/(exp(step/30000)+exp(-step/30000)) #fix 4 hi-fixed move variable NULL NULL NULL v_VX NULL NULL #fix* 4 hi-fixed move linear 0.1 0.0 0.0 units box run 1250000