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reduce timestep to fix sanity check commands in LAMMPS 23Jun2022 #19246

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merged 3 commits into from Nov 16, 2023
Merged

reduce timestep to fix sanity check commands in LAMMPS 23Jun2022 #19246

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57c235c
reduce timestep to fix sanity check commands in LAMMPS
Nov 16, 2023
09d51db
add required changes from https://github.com/easybuilders/easybuild-e…
Nov 16, 2023
a572fae
remove old patch file
Nov 16, 2023
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7 changes: 6 additions & 1 deletion easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb
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Expand Up @@ -24,7 +24,12 @@ source_urls = [GITHUB_LOWER_SOURCE]
sources = [
'stable_%(version)s_update1.tar.gz',
]
checksums = ['58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2']
patches = ['LAMMPS-23June2022_fix-timestep-balance-example.patch']
checksums = [
{'stable_23Jun2022_update1.tar.gz': '58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2'},
{'LAMMPS-23June2022_fix-timestep-balance-example.patch':
'0ad6c953f08b0d539b189b7aa7cef76774aebb9d633b07d5b6001ac0fcea3081'},
]

builddependencies = [
('CMake', '3.20.1'),
Expand Down
7 changes: 6 additions & 1 deletion easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos.eb
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Expand Up @@ -22,7 +22,12 @@ source_urls = [GITHUB_LOWER_SOURCE]
sources = [
'stable_%(version)s_update1.tar.gz',
]
checksums = ['58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2']
patches = ['LAMMPS-23June2022_fix-timestep-balance-example.patch']
checksums = [
{'stable_23Jun2022_update1.tar.gz': '58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2'},
{'LAMMPS-23June2022_fix-timestep-balance-example.patch':
'0ad6c953f08b0d539b189b7aa7cef76774aebb9d633b07d5b6001ac0fcea3081'},
]

builddependencies = [
('CMake', '3.20.1'),
Expand Down
7 changes: 6 additions & 1 deletion easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb
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Open in desktop
Expand Up @@ -24,7 +24,12 @@ source_urls = [GITHUB_LOWER_SOURCE]
sources = [
'stable_%(version)s_update1.tar.gz',
]
checksums = ['58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2']
patches = ['LAMMPS-23June2022_fix-timestep-balance-example.patch']
checksums = [
{'stable_23Jun2022_update1.tar.gz': '58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2'},
{'LAMMPS-23June2022_fix-timestep-balance-example.patch':
'0ad6c953f08b0d539b189b7aa7cef76774aebb9d633b07d5b6001ac0fcea3081'},
]

builddependencies = [
('CMake', '3.22.1'),
Expand Down
7 changes: 6 additions & 1 deletion easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb
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Expand Up @@ -20,7 +20,12 @@ toolchainopts = {'openmp': True, 'usempi': True}
# 'https://github.com/lammps/lammps/archive/'
source_urls = [GITHUB_LOWER_SOURCE]
sources = ['stable_%(version)s_update1.tar.gz']
checksums = ['58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2']
patches = ['LAMMPS-23June2022_fix-timestep-balance-example.patch']
checksums = [
{'stable_23Jun2022_update1.tar.gz': '58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2'},
{'LAMMPS-23June2022_fix-timestep-balance-example.patch':
'0ad6c953f08b0d539b189b7aa7cef76774aebb9d633b07d5b6001ac0fcea3081'},
]

builddependencies = [
('CMake', '3.22.1'),
Expand Down
7 changes: 6 additions & 1 deletion easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb
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Expand Up @@ -20,7 +20,12 @@ toolchainopts = {'openmp': True, 'usempi': True}
# 'https://github.com/lammps/lammps/archive/'
source_urls = [GITHUB_LOWER_SOURCE]
sources = ['stable_%(version)s_update4.tar.gz']
checksums = ['42541b4dbd0d339d16ddb377e76d192bc3d1d5712fdf9e2cdc838fc980d0a0cf']
patches = ['LAMMPS-23June2022_fix-timestep-balance-example.patch']
checksums = [
{'stable_23Jun2022_update4.tar.gz': '42541b4dbd0d339d16ddb377e76d192bc3d1d5712fdf9e2cdc838fc980d0a0cf'},
{'LAMMPS-23June2022_fix-timestep-balance-example.patch':
'0ad6c953f08b0d539b189b7aa7cef76774aebb9d633b07d5b6001ac0fcea3081'},
]

builddependencies = [
('CMake', '3.23.1'),
Expand Down
32 changes: 32 additions & 0 deletions easybuild/easyconfigs/l/LAMMPS/LAMMPS-23June2022_fix-timestep-balance-example.patch
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@@ -0,0 +1,32 @@
reduce timestep to fix sanity check commands,
see https://github.com/lammps/lammps/commit/9b88ba595d0f05e384cbe6c94cd42870ad15f3bc + https://github.com/lammps/lammps/pull/3950
diff -ru lammps-stable_23Jun2022_update1.orig/examples/balance/in.balance lammps-stable_23Jun2022_update1/examples/balance/in.balance
--- lammps-stable_23Jun2022_update1.orig/examples/balance/in.balance 2022-08-05 22:57:43.000000000 +0200
+++ lammps-stable_23Jun2022_update1/examples/balance/in.balance 2023-11-16 15:12:32.007322455 +0100
@@ -50,5 +50,6 @@

thermo_style custom step temp epair press f_10[3] f_10
thermo 100
+timestep 0.001

run 10000
diff -ru lammps-stable_23Jun2022_update1.orig/examples/balance/in.balance.bond.fast lammps-stable_23Jun2022_update1/examples/balance/in.balance.bond.fast
--- lammps-stable_23Jun2022_update1.orig/examples/balance/in.balance.bond.fast 2022-08-05 22:57:43.000000000 +0200
+++ lammps-stable_23Jun2022_update1/examples/balance/in.balance.bond.fast 2023-11-16 15:12:42.151429264 +0100
@@ -59,5 +59,6 @@

thermo_style custom step temp epair press f_10[3] f_10
thermo 100
+timestep 0.001

run 10000
diff -ru lammps-stable_23Jun2022_update1.orig/examples/balance/in.balance.bond.slow lammps-stable_23Jun2022_update1/examples/balance/in.balance.bond.slow
--- lammps-stable_23Jun2022_update1.orig/examples/balance/in.balance.bond.slow 2022-08-05 22:57:43.000000000 +0200
+++ lammps-stable_23Jun2022_update1/examples/balance/in.balance.bond.slow 2023-11-16 15:12:51.438706639 +0100
@@ -58,5 +58,6 @@

thermo_style custom step temp epair press f_10[3] f_10
thermo 100
+timestep 0.001

run 40000