Greetings Matter Modeling,
I'm getting an error when using atom_style full. 25 out of 30 atoms import properly. I recently started using atom_style full building up the model.
phill@phillcube:~/Desktop/Scripts/LAMMPS/newCIF$ mpirun --use-hwthread-cpus -np 8 lmp_mpi -in /home/phill/Desktop/Scripts/LAMMPS/newCIF/testing.lmp LAMMPS (7 Feb 2024 - Update 1) Reading data file ... triclinic box = (0 0 0) to (4.99 4.3214668 17.0615) with tilt (-2.495 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:219) 2 by 1 by 4 MPI processor grid reading atoms ... 25 atoms ERROR: Did not assign all atoms correctly (../read_data.cpp:1443) Last command: read_data CaCO3.lmp -------------------------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[57814,1],5] Exit code: 1 -------------------------------------------------------------------------- Here's my input file:
# CaCO3.lmp input file # Calcite - Ca C O3 30 atoms 3 atom types 0.000000000000 4.990000000000 xlo xhi 0.000000000000 4.321466764884 ylo yhi 0.000000000000 17.061500000000 zlo zhi -2.495000000000 0.000000000000 0.000000000000 xy xz yz Masses 1 40.07800000 # Ca 2 12.01100000 # C 3 15.99900000 # O Atoms # full 1 1 1 0.000000000000 0.000000000000 0.000000000000 2.0 2 1 2 0.000000000000 0.000000000000 4.265375000000 1.5 3 1 3 1.286422000000 0.000000000000 4.265375000000 -1.1667 4 1 3 -0.643211000000 1.114074131987 4.265375000000 -1.1667 5 1 3 1.851789000000 3.207392632897 4.265375000000 -1.1667 6 2 1 2.497495000000 1.439048432706 5.681479500000 2.0 7 2 2 2.497495000000 1.439048432706 9.946854500000 1.5 8 2 3 3.783917000000 1.439048432706 9.946854500000 -1.1667 9 2 3 1.206083000000 1.439048432706 1.416104500000 -1.1667 10 2 3 3.140706000000 0.324974300719 1.416104500000 -1.1667 11 3 1 -0.002495000000 2.882418332178 11.380020500000 2.0 12 3 2 -0.002495000000 2.882418332178 15.645395500000 1.5 13 3 3 1.283927000000 2.882418332178 15.645395500000 -1.1667 14 3 3 -0.645706000000 3.996492464165 15.645395500000 -1.1667 15 3 3 1.854284000000 2.553122564694 9.946854500000 -1.1667 16 4 1 0.000000000000 0.000000000000 8.530750000000 2.0 17 4 2 0.000000000000 0.000000000000 12.796125000000 1.5 18 4 3 0.643211000000 1.114074131987 12.796125000000 -1.1667 19 4 3 -0.643211000000 1.114074131987 4.265375000000 -1.1667 20 4 3 1.851789000000 0.329295767484 9.946854500000 -1.1667 21 5 1 2.495000000000 1.443369899471 14.212229500000 2.0 22 5 2 2.495000000000 1.443369899471 1.416104500000 1.5 23 5 3 3.138211000000 2.557444031459 1.416104500000 -1.1667 24 5 3 1.206083000000 1.439048432706 1.416104500000 -1.1667 25 5 3 3.703578000000 0.000000000000 12.796125000000 -1.1667 26 6 1 0.000000000000 2.878096865413 2.849270500000 2.0 27 6 2 0.000000000000 2.878096865413 7.114645500000 1.5 28 6 3 0.643211000000 3.992170997400 7.114645500000 -1.1667 29 6 3 -1.283927000000 2.882418332178 7.114645500000 -1.1667 30 6 3 3.140706000000 0.324974300719 1.416104500000 -1.1667 I'm conducting a phonon catalytic approach to calcination for post-combustion industrial lime production and regeneration of lime-based Direct Air Capture sorbents. The goal is to reduce bulk operational temperatures by several hundred Kelvin through selective heating of an individual vibrational mode's temperature (phonon catalysis).
Any idea why I'm getting this error?
