diff --git a/examples/PACKAGES/pimd/para-h2/in.scp b/examples/PACKAGES/pimd/para-h2/in.scp index eac3f066b8..bee3a6e081 100644 --- a/examples/PACKAGES/pimd/para-h2/in.scp +++ b/examples/PACKAGES/pimd/para-h2/in.scp @@ -1,5 +1,5 @@ variable ibead uloop 32 pad -variable out_freq string 1 +variable out_freq string 100 variable job_name string H2 units real @@ -13,17 +13,17 @@ read_data H2.data pair_coeff 1 * pair.table PAIR_H2 -timestep 0.001 +timestep 0.001 -thermo_style custom step temp pe etotal pzz -thermo ${out_freq} +thermo_style custom step temp pe etotal pzz +thermo ${out_freq} velocity all create 1.0 1985 rot yes dist gaussian fix 1 all pimd method nmpimd fmass 1.0 temp 25.0 nhc 4 -dump dcd all dcd ${out_freq} dcd/${job_name}_${ibead}.dcd +#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd -restart ${out_freq} restart/${job_name}_${ibead}.restart1 restart/${job_name}_${ibead}.restart2 +#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2 -run 100000 +run 10000