======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 5.0200000000000244E-003 -1.1868000000001544E-002 18.276206999999999 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 18.276 19.692 11.371 90.339 90.032 90.075 In UNIT-cell, number of atoms: 76 140 8 32 total: 256 Inverse Matrix is: -1.5451518564932817E-005 -1.4994878485340577E-004 -8.7947541894305550E-002 3.5816766924268704E-005 5.0781568989737458E-002 2.6112486823639560E-004 5.4715975948401822E-002 3.3017157426059282E-005 2.4326474866784228E-005 In SUPER-cell, number of atoms: 76 140 8 32 total: 256 POSCAR_STRCT atoms = 256 Accepted radius = 11 with 256 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/dee3c700-b257-4311-8b28-a08193a27aa1/Mo76Ru140Ta8W32/Dir_lammps ['Mo', 'Ru', 'Ta', 'W'] elements: ['Mo', 'Ru', 'Ta', 'W'] counts: [76, 140, 8, 32] solid atom IDs: 1:256 liquid atom IDs: 257:512 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 DeepMD environment loaded CONDA_PREFIX=/home/qhong7/anaconda3/envs/deepmd_lmp_gpu LD_LIBRARY_PATH=/data/qhong7/qhong7/lammps/lammps-deepmd-plugin/build:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/deepmd/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/torch/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/tensorflow:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparse/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusolver/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/curand/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvjitlink/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufft/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_cupti/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_runtime/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nccl/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvtx/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_nvrtc/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufile/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cudnn/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cublas/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvshmem/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparselt/lib:/home/qhong7/data/lammps/lammps-mace/build:/data/qhong7/qhong7/conda-envs/chgnet/lib: Pressure trial 1: scale=1.0 Pressure = -64575.3509 Pressure trial 2: scale=0.995 Pressure = -36574.0834 Pressure trial 3: scale=0.99 Pressure = -6205.669635 Pressure trial 4: scale=0.985 Pressure = 25127.22765 Pressure trial 5: scale=0.9874999999999999 Pressure = 9352.990564 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 DeepMD environment loaded CONDA_PREFIX=/home/qhong7/anaconda3/envs/deepmd_lmp_gpu LD_LIBRARY_PATH=/data/qhong7/qhong7/lammps/lammps-deepmd-plugin/build:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/deepmd/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/torch/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/tensorflow:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparse/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusolver/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/curand/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvjitlink/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufft/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_cupti/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_runtime/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nccl/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvtx/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cuda_nvrtc/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cufile/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cudnn/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cublas/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/nvshmem/lib:/home/qhong7/anaconda3/envs/deepmd_lmp_gpu/lib/python3.10/site-packages/nvidia/cusparselt/lib:/home/qhong7/data/lammps/lammps-mace/build:/data/qhong7/qhong7/conda-envs/chgnet/lib: Pressure trial 1: scale=0.9874999999999999 Pressure = 41246.0195 Pressure trial 2: scale=0.9974999999999999 Pressure = -24731.63301 Pressure trial 3: scale=0.9924999999999999 Pressure = 7682.91458 Pressure trial 4: scale=0.9949999999999999 Pressure = -8720.197304 Pressure trial 5: scale=0.9937499999999999 Pressure = -550.92352 Production: at most 8 blocks of 10000 steps, including the first