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update PIMD example1

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This commit is contained in:
Axel Kohlmeyer
2023-01-26 18:27:58 -05:00
parent f145e855ec
commit 7f810ff59c
1 changed files with 7 additions and 7 deletions
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14
examples/PACKAGES/pimd/para-h2/in.scp
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@ -1,5 +1,5 @@
variable ibead uloop 32 pad variable ibead uloop 32 pad
variable out_freq string 1 variable out_freq string 100
variable job_name string H2 variable job_name string H2
units real units real
@ -13,17 +13,17 @@ read_data H2.data
pair_coeff 1 * pair.table PAIR_H2 pair_coeff 1 * pair.table PAIR_H2
timestep 0.001 timestep 0.001
thermo_style custom step temp pe etotal pzz thermo_style custom step temp pe etotal pzz
thermo ${out_freq} thermo ${out_freq}
velocity all create 1.0 1985 rot yes dist gaussian velocity all create 1.0 1985 rot yes dist gaussian
fix 1 all pimd method nmpimd fmass 1.0 temp 25.0 nhc 4 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