- LAMMPS (28 Mar 2023 - Development)
- using 1 OpenMP thread(s) per MPI task
- Reading data file ...
- orthogonal box = (-6.3579264 -6.3579264 -6.3579264) to (6.3579264 6.3579264 6.3579264)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 192 atoms
- reading velocities ...
- 192 velocities
- read_data CPU = 0.001 seconds
- CUDA unavailable, setting device type to torch::kCPU.
- Loading MACE model from "2023-12-03-mace-128-L1_epoch-199.model-lammps.pt" ... finished.
- - The torch_float_dtype is: Double
- - The r_max is: 6.
- - The model has: 2 layers.
- - The MACE model atomic numbers are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 89 90 91 92 93 94.
- - The pair_coeff atomic numbers are: 8 1.
- - Mapping LAMMPS type 1 (O) to MACE type 8.
- - Mapping LAMMPS type 2 (H) to MACE type 1.
- Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
- Neighbor list info ...
- update: every = 1 steps, delay = 0 steps, check = yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 14
- ghost atom cutoff = 14
- binsize = 7, bins = 2 2 2
- 1 neighbor lists, perpetual/occasional/extra = 1 0 0
- (1) pair mace, perpetual
- attributes: full, newton on
- pair build: full/bin/atomonly
- stencil: full/bin/3d
- bin: standard
- Setting up Verlet run ...
- Unit style : metal
- Current step : 0
- Time step : 1
- Per MPI rank memory allocation (min/avg/max) = 4.061 | 4.061 | 4.061 Mbytes
- Step Temp Press TotEng Density PotEng KinEng
- 0 300 -45276.045 -917.85911 0.93118605 -925.26572 7.4066063
- [Lenovo-IdeaPad:17272:0:17272] Caught signal 11 (Segmentation fault: address not mapped to object at address (nil))
- ==== backtrace (tid: 17272) ====
- 0 0x000000000004d212 ucs_event_set_fd_get() ???:0
- 1 0x000000000004d3dd ucs_event_set_fd_get() ???:0
- 2 0x000000000003cae0 __sigaction() ???:0
- 3 0x0000000000582f7f LAMMPS_NS::PairMACE::compute() /home/massimo/Dottorato/lammps_with_mace/lammps/src/ML-MACE/pair_mace.cpp:95
- 4 0x00000000002681a6 LAMMPS_NS::Verlet::run() /home/massimo/Dottorato/lammps_with_mace/lammps/src/verlet.cpp:316
- 5 0x00000000001f7b18 LAMMPS_NS::Run::command() /home/massimo/Dottorato/lammps_with_mace/lammps/src/run.cpp:176
- 6 0x00000000000f3bd4 LAMMPS_NS::Input::execute_command() /home/massimo/Dottorato/lammps_with_mace/lammps/src/input.cpp:853
- 7 0x00000000000f48a7 LAMMPS_NS::Input::file() /home/massimo/Dottorato/lammps_with_mace/lammps/src/input.cpp:302
- 8 0x00000000000d21ad main() /home/massimo/Dottorato/lammps_with_mace/lammps/src/main.cpp:105
- 9 0x0000000000025c88 __libc_init_first() ???:0
- 10 0x0000000000025d4c __libc_start_main() ???:0
- 11 0x00000000000d2e25 _start() ???:0
- =================================
- --------------------------------------------------------------------------
- prterun noticed that process rank 0 with PID 17272 on node Lenovo-IdeaPad exited on
- signal 11 (Segmentation fault).
- --------------------------------------------------------------------------