From a519ff2909f351e976cdb953d784659087b257c7 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 25 Jun 2020 13:02:02 -0600 Subject: [PATCH] Fix broken QTB examples --- examples/USER/qtb/alpha_quartz_qbmsst/alpha_quartz_qtb.mod | 2 +- examples/USER/qtb/alpha_quartz_qtb/alpha_quartz_qtb.in | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/USER/qtb/alpha_quartz_qbmsst/alpha_quartz_qtb.mod b/examples/USER/qtb/alpha_quartz_qbmsst/alpha_quartz_qtb.mod index e28624efeb..6a05437f09 100644 --- a/examples/USER/qtb/alpha_quartz_qbmsst/alpha_quartz_qtb.mod +++ b/examples/USER/qtb/alpha_quartz_qbmsst/alpha_quartz_qtb.mod @@ -53,7 +53,7 @@ include alpha_quartz_potential.mod ## This part equilibrates your crystal to a pressure of ${pressure}(unit pressure) and a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects variable p_damp equal ${delta_t}*1000 #Recommended pressure damping parameter in fix nph -fix scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp} #NPH does the time integration +fix scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp} ptemp ${temperature} #NPH does the time integration fix quartz_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100 #Change f_max (THz) if your Debye frequency is higher thermo_style custom step temp press etotal vol lx ly lz pxx pyy pzz pxy pyz pxz thermo 100 diff --git a/examples/USER/qtb/alpha_quartz_qtb/alpha_quartz_qtb.in b/examples/USER/qtb/alpha_quartz_qtb/alpha_quartz_qtb.in index 3ead319dc0..c1e2f90e5a 100644 --- a/examples/USER/qtb/alpha_quartz_qtb/alpha_quartz_qtb.in +++ b/examples/USER/qtb/alpha_quartz_qtb/alpha_quartz_qtb.in @@ -70,7 +70,7 @@ neigh_modify check yes every 1 delay 0 page 100000 one 2000 ## This part equilibrates your crystal to a pressure of ${pressure}(unit pressure) and a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects variable p_damp equal ${delta_t}*1000 #Recommended pressure damping parameter in fix nph -fix scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp} #NPH does the time integration +fix scapegoat_qtb all nph iso ${pressure} ${pressure} ${p_damp} ptemp ${temperature} #NPH does the time integration fix quartz_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 120.00 N_f 100 #Change f_max (THz) if your Debye frequency is higher thermo_style custom step temp press etotal vol lx ly lz pxx pyy pzz pxy pyz pxz thermo 100