From c997925584134dab89c5394323979e8866af51a7 Mon Sep 17 00:00:00 2001 From: jstewa Date: Thu, 24 Sep 2020 16:21:51 -0600 Subject: [PATCH] Commented out dump commands in input files, edited in.cascade_SiSi to read from /potentials/SiC.tersoff.zbl, and deleted Si.tersoff.zbl file --- .../misc/electron_stopping_fit/in.cascade_CuNb | 14 +++++++------- .../misc/electron_stopping_fit/in.cascade_SiSi | 16 ++++++++-------- 2 files changed, 15 insertions(+), 15 deletions(-) diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb b/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb index b98e37a107..3c5ebe45dd 100644 --- a/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb +++ b/examples/USER/misc/electron_stopping_fit/in.cascade_CuNb @@ -1,6 +1,6 @@ # *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Cu lattice with a single incident Nb atom - multiple species simulation +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Cu lattice with a single incident Nb atom - multiple species simulation # *** units metal @@ -8,7 +8,7 @@ boundary p p p lattice fcc 3.597 -region box block -15 15 -15 15 -15 15 +region box block -10 10 -10 10 -10 10 create_box 2 box create_atoms 1 box @@ -28,11 +28,11 @@ fix 1 all nve fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8 -thermo 20 +thermo 10 thermo_style custom step dt time temp pe ke f_3 thermo_modify lost warn flush yes -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes +#dump 0 all custom 25 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes -run 2000 +run 250 diff --git a/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi b/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi index ae74b4be0f..122f9ddc90 100644 --- a/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi +++ b/examples/USER/misc/electron_stopping_fit/in.cascade_SiSi @@ -1,6 +1,6 @@ # *** -# Example input for including electronic stopping effects using fix elec/drag -# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation +# Example input for including electronic stopping effects using fix electron/stopping/fit +# Si lattice with one primary knock-on atom (PKA) - single species simulation # *** units metal @@ -8,12 +8,12 @@ boundary p p p lattice diamond 5.431 -region box block -15 15 -15 15 -15 15 +region box block -10 10 -10 10 -10 10 create_box 1 box create_atoms 1 box pair_style tersoff/zbl -pair_coeff * * Si.tersoff.zbl Si +pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si mass 1 28.0855 @@ -26,11 +26,11 @@ fix 1 all nve fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0 fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8 -thermo 20 +thermo 10 thermo_style custom step dt time temp pe ke f_3 thermo_modify lost warn flush yes -dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz -dump_modify 0 first yes +#dump 0 all custom 25 dump.pka_* id type x y z vx vy vz fx fy fz +#dump_modify 0 first yes -run 2000 +run 250