update lammps test
Browse files- tests/lammps/in.lammps +14 -3
- tests/lammps/log.lammps +15 -4
tests/lammps/in.lammps
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@@ -1,15 +1,26 @@
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-
# global parameters
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units real
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atom_style atomic
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atom_modify map yes
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newton on
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read_data initial.data
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#
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pair_style mace
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-
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# ====================
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# Global settings
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# ====================
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units real
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atom_style atomic
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atom_modify map yes
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newton on
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# ====================
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# Structure
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# ====================
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read_data initial.data
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# ====================
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# Potential
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# ====================
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pair_style mace
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# the elements need to match the order in the data file
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pair_coeff * * ../../pretrained/2023-12-12-mace-128-L1_epoch-199.model-lammps.pt H Ni
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tests/lammps/log.lammps
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@@ -1,24 +1,35 @@
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LAMMPS (28 Mar 2023 - Development)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# global parameters
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units real
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atom_style atomic
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atom_modify map yes
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newton on
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read_data initial.data
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Reading data file ...
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orthogonal box = (0 0 0) to (7.04 7.04 7.04)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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33 atoms
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read_data CPU = 0.
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# pair style
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pair_style mace
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-
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LAMMPS (28 Mar 2023 - Development)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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+
# ====================
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+
# Global settings
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# ====================
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units real
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atom_style atomic
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atom_modify map yes
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newton on
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# ====================
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# Structure
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# ====================
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read_data initial.data
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Reading data file ...
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orthogonal box = (0 0 0) to (7.04 7.04 7.04)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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33 atoms
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read_data CPU = 0.006 seconds
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# ====================
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# Potential
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# ====================
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pair_style mace
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# the elements need to match the order in the data file
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pair_coeff * * ../../pretrained/2023-12-12-mace-128-L1_epoch-199.model-lammps.pt H Ni
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