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add a couple of kspace tests using tiled communication

This commit is contained in:
Axel Kohlmeyer 2020-08-20 18:07:09 -04:00
parent 398e929400
commit a742db2369
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GPG Key ID: D9B44E93BF0C375A
3 changed files with 274 additions and 0 deletions
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94
unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml Normal file
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---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:30 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm/cg
pre_commands: ! ""
post_commands: ! |
set atom 22*23 charge 0.0
set atom 25*26 charge 0.0
set atom 28*29 charge 0.0
set type 5 charge 0.0
comm_style tiled
pair_modify compute no
kspace_style pppm/cg 1.0e-6
kspace_modify gewald 0.3
balance 0.0 rcb
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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...

90
unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:27:35 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm/stagger
pre_commands: ! ""
post_commands: ! |
comm_style tiled
pair_modify compute no
kspace_style pppm/stagger 1.0e-6
kspace_modify gewald 0.3
balance 0.0 rcb
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_forces: ! |2
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...

90
unittest/force-styles/tests/kspace-pppm_tiled.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:29 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm
pre_commands: ! ""
post_commands: ! |
comm_style tiled
pair_modify compute no
kspace_style pppm 1.0e-6
kspace_modify gewald 0.3
balance 0.0 rcb
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_forces: ! |2
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...