diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb index ccd6b3b79e28..8586d51a9bca 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb @@ -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'), diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos.eb index ccd13ed25c0e..b0e9ecf29dfa 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021a-kokkos.eb @@ -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'), diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb index aeba49e36ce5..52a83a2780b0 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb @@ -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'), diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb index e6f9a7d19403..02df689ed2a1 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2021b-kokkos.eb @@ -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'), diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb index afb1af60e3ab..49d6a09592cf 100644 --- a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23Jun2022-foss-2022a-kokkos.eb @@ -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'), diff --git a/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23June2022_fix-timestep-balance-example.patch b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23June2022_fix-timestep-balance-example.patch new file mode 100644 index 000000000000..d01f00767ce0 --- /dev/null +++ b/easybuild/easyconfigs/l/LAMMPS/LAMMPS-23June2022_fix-timestep-balance-example.patch @@ -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