From 4a88f53d22ba09f5a614d8fd9a076f97941c05cb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer <akohlmey@gmail.com> Date: Mon, 18 Jun 2018 19:17:25 -0400 Subject: [PATCH] adjust input files for changed paths --- examples/SPIN/read_restart/in.spin.read_data | 9 +++--- examples/SPIN/read_restart/in.spin.restart | 29 ++++++------------- .../SPIN/read_restart/in.spin.write_restart | 7 ++--- 3 files changed, 16 insertions(+), 29 deletions(-) diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 1cb99e2c6e..ba667e0b43 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,4 +1,3 @@ -clear units metal dimension 3 boundary p p p @@ -6,17 +5,17 @@ boundary p p p atom_style spin # necessary for the serial algorithm (sametag) -atom_modify map array -read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data +atom_modify map array +read_data Norm_randXY_8x8x32.data mass 1 58.93 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 371e48a946..f4b528fe68 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -1,5 +1,4 @@ # start a spin-lattice simulation from a data file -clear units metal atom_style spin @@ -9,33 +8,24 @@ boundary p p p # necessary for the serial algorithm (sametag) atom_modify map array -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box +read_restart restart_fcc_cobalt.equil -read_dump ../examples/SPIN/read_restart/Norm_randXY_8x8x32.dump 0 x y z box yes - -create_atoms 1 box # setting mass, mag. moments, and interactions mass 1 58.93 -set group all spin 1.72 0.0 0.0 1.0 -set group single_spin spin/random 11 1.72 -velocity all create 200 4928459 rot yes dist gaussian - # define magneto-mechanical potentials and forces pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 0.0 21 +fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice yes timestep 0.0001 @@ -47,10 +37,10 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal @@ -59,5 +49,4 @@ thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 1000 - +run 100 diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart index 6848da0154..3acb33fbd8 100644 --- a/examples/SPIN/read_restart/in.spin.write_restart +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -1,6 +1,5 @@ # fcc cobalt in a 3d periodic box -clear units metal atom_style spin @@ -23,7 +22,7 @@ set group all spin/random 31 1.72 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 0.1 bin @@ -48,11 +47,11 @@ variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] thermo_style custom step time v_magnorm v_emag temp etotal -thermo 10 +thermo 100 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 10000 +run 5000 write_restart restart_fcc_cobalt.equil -- GitLab