From ae2d43031bfd2c7b345478091fe3a2b8879b68f0 Mon Sep 17 00:00:00 2001 From: Rene Halver Date: Mon, 23 Jul 2018 16:25:02 -0600 Subject: [PATCH] added pressure output, to compare results with global virial (with internal PPPM) --- examples/USER/scafacos/in.scafacos.cw.ewald | 2 +- examples/USER/scafacos/in.scafacos.cw.fmm | 2 +- examples/USER/scafacos/in.scafacos.cw.p2nfft | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/USER/scafacos/in.scafacos.cw.ewald b/examples/USER/scafacos/in.scafacos.cw.ewald index f8444dd01f..55ebd0e7b3 100644 --- a/examples/USER/scafacos/in.scafacos.cw.ewald +++ b/examples/USER/scafacos/in.scafacos.cw.ewald @@ -18,7 +18,7 @@ kspace_modify scafacos tolerance field timestep 0.005 -thermo_style custom step atoms cpu temp pe ke etotal ecoul +thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet diff --git a/examples/USER/scafacos/in.scafacos.cw.fmm b/examples/USER/scafacos/in.scafacos.cw.fmm index 24a2739581..c63e241d63 100644 --- a/examples/USER/scafacos/in.scafacos.cw.fmm +++ b/examples/USER/scafacos/in.scafacos.cw.fmm @@ -24,7 +24,7 @@ kspace_modify scafacos fmm_tuning 1 timestep 0.005 -thermo_style custom step atoms cpu temp pe ke etotal ecoul +thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet diff --git a/examples/USER/scafacos/in.scafacos.cw.p2nfft b/examples/USER/scafacos/in.scafacos.cw.p2nfft index 7a2391bc77..96be1b7d3c 100644 --- a/examples/USER/scafacos/in.scafacos.cw.p2nfft +++ b/examples/USER/scafacos/in.scafacos.cw.p2nfft @@ -18,7 +18,7 @@ kspace_modify scafacos tolerance field timestep 0.005 -thermo_style custom step atoms cpu temp pe ke etotal ecoul +thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet