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add simple general triclinic example files

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This commit is contained in:
Steve Plimpton
2024-04-08 17:29:23 -06:00
parent f1c2a22e2d
commit e6f4c49b70
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110
examples/triclinic/README Normal file
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* Various input scripts for systems with general triclinic boxes
versus orthogonal boxes
in.bcc.primitive = 1 atom for bcc lattice with primitive unit cell
in.fcc.primitive = 1 atom for fcc lattice with primitive unit cell
in.hex.primitive = 1 atom for 2d hex lattice with primitive unit cell
in.sq2.primitive = 1 atom for 2d sq2 lattice with primitive unit cell
in.bcc.orthog = 2 atoms for bcc lattice with orthogonal unit cell
in.fcc.orthog = 4 atoms for fcc lattice with orthogonal unit cell
in.hex.orthog = 2 atoms for 2d hex ;attice with orthogonal unit cell
in.sq2.orthog = 2 atoms for 2d sq2 lattice with orthogonal unit cell
energy and pressure should be same for primitive and orthogonal unit cells
in.data.general = read a data file in general triclinic format
* Run all the scripts on 1 proc
lmp_mpi < in.bcc.primitive
mv log.lammps log.compare.bcc.primitive.g++.1
mv tmp.data.bcc.primitive data.compare.bcc.primitive.g++.1
mv tmp.dump.bcc.primitive dump.compare.bcc.primitive.g++.1
lmp_mpi < in.fcc.primitive
mv log.lammps log.compare.fcc.primitive.g++.1
mv tmp.data.fcc.primitive data.compare.fcc.primitive.g++.1
mv tmp.dump.fcc.primitive dump.compare.fcc.primitive.g++.1
lmp_mpi < in.hex.primitive
mv log.lammps log.compare.hex.primitive.g++.1
mv tmp.data.hex.primitive data.compare.hex.primitive.g++.1
mv tmp.dump.hex.primitive dump.compare.hex.primitive.g++.1
lmp_mpi < in.sq2.primitive
mv log.lammps log.compare.sq2.primitive.g++.1
mv tmp.data.sq2.primitive data.compare.sq2.primitive.g++.1
mv tmp.dump.sq2.primitive dump.compare.sq2.primitive.g++.1
lmp_mpi < in.bcc.orthog
mv log.lammps log.compare.bcc.orthog.g++.1
mv tmp.data.bcc.orthog data.compare.bcc.orthog.g++.1
mv tmp.dump.bcc.orthog dump.compare.bcc.orthog.g++.1
lmp_mpi < in.fcc.orthog
mv log.lammps log.compare.fcc.orthog.g++.1
mv tmp.data.fcc.orthog data.compare.fcc.orthog.g++.1
mv tmp.dump.fcc.orthog dump.compare.fcc.orthog.g++.1
lmp_mpi < in.hex.orthog
mv log.lammps log.compare.hex.orthog.g++.1
mv tmp.data.hex.orthog data.compare.hex.orthog.g++.1
mv tmp.dump.hex.orthog dump.compare.hex.orthog.g++.1
lmp_mpi < in.sq2.orthog
mv log.lammps log.compare.sq2.orthog.g++.1
mv tmp.data.sq2.orthog data.compare.sq2.orthog.g++.1
mv tmp.dump.sq2.orthog dump.compare.sq2.orthog.g++.1
lmp_mpi < in.data.general
mv log.lammps log.compare.data.general.g++.1
mv tmp.data.general data.compare.general.g++.1
mv tmp.dump.general dump.compare.general.g++.1
* Run all the scripts on 4 procs
mpirun -np 4 lmp_mpi < in.bcc.primitive
mv log.lammps log.compare.bcc.primitive.g++.4
mv tmp.data.bcc.primitive data.compare.bcc.primitive.g++.4
mv tmp.dump.bcc.primitive dump.compare.bcc.primitive.g++.4
mpirun -np 4 lmp_mpi < in.fcc.primitive
mv log.lammps log.compare.fcc.primitive.g++.4
mv tmp.data.fcc.primitive data.compare.fcc.primitive.g++.4
mv tmp.dump.fcc.primitive dump.compare.fcc.primitive.g++.4
mpirun -np 4 lmp_mpi < in.hex.primitive
mv log.lammps log.compare.hex.primitive.g++.4
mv tmp.data.hex.primitive data.compare.hex.primitive.g++.4
mv tmp.dump.hex.primitive dump.compare.hex.primitive.g++.4
mpirun -np 4 lmp_mpi < in.sq2.primitive
mv log.lammps log.compare.sq2.primitive.g++.4
mv tmp.data.sq2.primitive data.compare.sq2.primitive.g++.4
mv tmp.dump.sq2.primitive dump.compare.sq2.primitive.g++.4
mpirun -np 4 lmp_mpi < in.bcc.orthog
mv log.lammps log.compare.bcc.orthog.g++.4
mv tmp.data.bcc.orthog data.compare.bcc.orthog.g++.4
mv tmp.dump.bcc.orthog dump.compare.bcc.orthog.g++.4
mpirun -np 4 lmp_mpi < in.fcc.orthog
mv log.lammps log.compare.fcc.orthog.g++.4
mv tmp.data.fcc.orthog data.compare.fcc.orthog.g++.4
mv tmp.dump.fcc.orthog dump.compare.fcc.orthog.g++.4
mpirun -np 4 lmp_mpi < in.hex.orthog
mv log.lammps log.compare.hex.orthog.g++.4
mv tmp.data.hex.orthog data.compare.hex.orthog.g++.4
mv tmp.dump.hex.orthog dump.compare.hex.orthog.g++.4
mpirun -np 4 lmp_mpi < in.sq2.orthog
mv log.lammps log.compare.sq2.orthog.g++.4
mv tmp.data.sq2.orthog data.compare.sq2.orthog.g++.4
mv tmp.dump.sq2.orthog dump.compare.sq2.orthog.g++.4
mpirun -np 4 lmp_mpi < in.data.general
mv log.lammps log.compare.data.general.g++.4
mv tmp.data.general data.compare.general.g++.4
mv tmp.dump.general dump.compare.general.g++.4

22
examples/triclinic/data.8Apr24.bcc.orthog.g++.1 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
2 atoms
1 atom types
0 1.2599210498948732 xlo xhi
0 1.2599210498948732 ylo yhi
0 1.2599210498948732 zlo zhi
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
2 1 0.6299605249474366 0.6299605249474366 0.6299605249474366 0 0 0
Velocities
1 0 0 0
2 0 0 0

22
examples/triclinic/data.8Apr24.bcc.orthog.g++.4 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
2 atoms
1 atom types
0 1.2599210498948732 xlo xhi
0 1.2599210498948732 ylo yhi
0 1.2599210498948732 zlo zhi
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
2 1 0.6299605249474366 0.6299605249474366 0.6299605249474366 0 0 0
Velocities
1 0 0 0
2 0 0 0

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examples/triclinic/data.8Apr24.bcc.primitive.g++.1 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
1 atoms
1 atom types
-0.6299605249474365 0.6299605249474365 0.6299605249474364 avec
0.6299605249474367 -0.6299605249474365 0.6299605249474365 bvec
0.6299605249474363 0.6299605249474365 -0.6299605249474363 cvec
0 0 0 abc origin
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
Velocities
1 0 0 0

21
examples/triclinic/data.8Apr24.bcc.primitive.g++.4 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
1 atoms
1 atom types
-0.6299605249474365 0.6299605249474365 0.6299605249474364 avec
0.6299605249474367 -0.6299605249474365 0.6299605249474365 bvec
0.6299605249474363 0.6299605249474365 -0.6299605249474363 cvec
0 0 0 abc origin
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
Velocities
1 0 0 0

26
examples/triclinic/data.8Apr24.fcc.orthog.g++.1 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
4 atoms
1 atom types
0 1.5377619196572583 xlo xhi
0 1.5377619196572583 ylo yhi
0 1.5377619196572583 zlo zhi
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
2 1 0.7688809598286291 0.7688809598286291 0 0 0 0
3 1 0.7688809598286291 0 0.7688809598286291 0 0 0
4 1 0 0.7688809598286291 0.7688809598286291 0 0 0
Velocities
1 0 0 0
2 0 0 0
3 0 0 0
4 0 0 0

26
examples/triclinic/data.8Apr24.fcc.orthog.g++.4 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
4 atoms
1 atom types
0 1.5377619196572583 xlo xhi
0 1.5377619196572583 ylo yhi
0 1.5377619196572583 zlo zhi
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
2 1 0 0.7688809598286291 0.7688809598286291 0 0 0
3 1 0.7688809598286291 0.7688809598286291 0 0 0 0
4 1 0.7688809598286291 0 0.7688809598286291 0 0 0
Velocities
1 0 0 0
2 0 0 0
3 0 0 0
4 0 0 0

21
examples/triclinic/data.8Apr24.fcc.primitive.g++.1 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
1 atoms
1 atom types
0.7688809598286291 0.7688809598286293 -6.036070983262366e-17 avec
-5.551115123125783e-17 0.7688809598286293 0.7688809598286293 bvec
0.768880959828629 0 0.768880959828629 cvec
0 0 0 abc origin
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
Velocities
1 0 0 0

21
examples/triclinic/data.8Apr24.fcc.primitive.g++.4 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
1 atoms
1 atom types
0.7688809598286291 0.7688809598286293 -6.036070983262366e-17 avec
-5.551115123125783e-17 0.7688809598286293 0.7688809598286293 bvec
0.768880959828629 0 0.768880959828629 cvec
0 0 0 abc origin
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
Velocities
1 0 0 0

23
examples/triclinic/data.8Apr24.general.g++.1 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
2 atoms
1 atom types
0.9999999999999998 -1 0 avec
0.9999999999999999 0.9999999999999999 0 bvec
0.9999999999999999 0.9999999999999999 1 cvec
0 0 0 abc origin
Masses
1 1
Atoms # atomic
1 1 0.2 -1.3877787807814457e-17 0.1 0 0 0
2 1 0.8 -1.1102230246251565e-16 0.3 0 0 0
Velocities
1 0 0 0
2 0 0 0

23
examples/triclinic/data.8Apr24.general.g++.4 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
2 atoms
1 atom types
0.9999999999999998 -1 0 avec
0.9999999999999999 0.9999999999999999 0 bvec
0.9999999999999999 0.9999999999999999 1 cvec
0 0 0 abc origin
Masses
1 1
Atoms # atomic
1 1 0.2 -1.3877787807814457e-17 0.1 0 0 0
2 1 0.8 -1.1102230246251565e-16 0.3 0 0 0
Velocities
1 0 0 0
2 0 0 0

22
examples/triclinic/data.8Apr24.hex.orthog.g++.1 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
2 atoms
1 atom types
0 1.074569931823542 xlo xhi
0 1.8612097182041991 ylo yhi
-0.537284965911771 0.537284965911771 zlo zhi
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
2 1 0.537284965911771 0.9306048591020996 0 0 0 0
Velocities
1 0 0 0
2 0 0 0

22
examples/triclinic/data.8Apr24.hex.orthog.g++.4 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
2 atoms
1 atom types
0 1.074569931823542 xlo xhi
0 1.8612097182041991 ylo yhi
-0.537284965911771 0.537284965911771 zlo zhi
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
2 1 0.537284965911771 0.9306048591020996 0 0 0 0
Velocities
1 0 0 0
2 0 0 0

21
examples/triclinic/data.8Apr24.hex.primitive.g++.1 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
1 atoms
1 atom types
1.0745699318262956 0 0 avec
0.5372849659131478 0.9306048590997147 0 bvec
0 0 1.0745699318262956 cvec
0 0 -0.5372849659131478 abc origin
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
Velocities
1 0 0 0

21
examples/triclinic/data.8Apr24.hex.primitive.g++.4 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
1 atoms
1 atom types
1.0745699318262956 0 0 avec
0.5372849659131478 0.9306048590997147 0 bvec
0 0 1.0745699318262956 cvec
0 0 -0.5372849659131478 abc origin
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
Velocities
1 0 0 0

22
examples/triclinic/data.8Apr24.sq2.orthog.g++.1 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
2 atoms
1 atom types
0 1.348399724926484 xlo xhi
0 1.348399724926484 ylo yhi
-0.674199862463242 0.674199862463242 zlo zhi
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
2 1 0.674199862463242 0.674199862463242 0 0 0 0
Velocities
1 0 0 0
2 0 0 0

22
examples/triclinic/data.8Apr24.sq2.orthog.g++.4 Normal file
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@ -0,0 +1,22 @@
LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
2 atoms
1 atom types
0 1.348399724926484 xlo xhi
0 1.348399724926484 ylo yhi
-0.674199862463242 0.674199862463242 zlo zhi
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
2 1 0.674199862463242 0.674199862463242 0 0 0 0
Velocities
1 0 0 0
2 0 0 0

21
examples/triclinic/data.8Apr24.sq2.primitive.g++.1 Normal file
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LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
1 atoms
1 atom types
0.6741998624632419 -0.674199862463242 0 avec
0.6741998624632419 0.674199862463242 0 bvec
0 0 1.348399724926484 cvec
0 0 -0.674199862463242 abc origin
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
Velocities
1 0 0 0

21
examples/triclinic/data.8Apr24.sq2.primitive.g++.4 Normal file
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@ -0,0 +1,21 @@
LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
1 atoms
1 atom types
0.6741998624632419 -0.674199862463242 0 avec
0.6741998624632419 0.674199862463242 0 bvec
0 0 1.348399724926484 cvec
0 0 -0.674199862463242 abc origin
Masses
1 1
Atoms # atomic
1 1 0 0 0 0 0 0
Velocities
1 0 0 0

13
examples/triclinic/data.general Normal file
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# simple general triclinic simulation box with 2 atoms
2 atoms
1 atom types
1 -1 0 avec
1 1 0 bvec
1 1 1 cvec
0 0 0 abc origin
Atoms
1 1 0.2 0.0 0.1
2 1 0.8 0.0 0.3

11
examples/triclinic/dump.8Apr24.bcc.orthog.g++.1 Normal file
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ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
2
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 1.2599210498948732e+00
0.0000000000000000e+00 1.2599210498948732e+00
0.0000000000000000e+00 1.2599210498948732e+00
ITEM: ATOMS id type x y z
1 1 0 0 0
2 1 0.629961 0.629961 0.629961

11
examples/triclinic/dump.8Apr24.bcc.orthog.g++.4 Normal file
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ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
2
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 1.2599210498948732e+00
0.0000000000000000e+00 1.2599210498948732e+00
0.0000000000000000e+00 1.2599210498948732e+00
ITEM: ATOMS id type x y z
1 1 0 0 0
2 1 0.629961 0.629961 0.629961

10
examples/triclinic/dump.8Apr24.bcc.primitive.g++.1 Normal file
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@ -0,0 +1,10 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
1
ITEM: BOX BOUNDS abc origin pp pp pp
-6.2996052494743648e-01 6.2996052494743648e-01 6.2996052494743637e-01 0.0000000000000000e+00
6.2996052494743671e-01 -6.2996052494743648e-01 6.2996052494743648e-01 0.0000000000000000e+00
6.2996052494743626e-01 6.2996052494743648e-01 -6.2996052494743626e-01 0.0000000000000000e+00
ITEM: ATOMS id type x y z
1 1 0 0 0

10
examples/triclinic/dump.8Apr24.bcc.primitive.g++.4 Normal file
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@ -0,0 +1,10 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
1
ITEM: BOX BOUNDS abc origin pp pp pp
-6.2996052494743648e-01 6.2996052494743648e-01 6.2996052494743637e-01 0.0000000000000000e+00
6.2996052494743671e-01 -6.2996052494743648e-01 6.2996052494743648e-01 0.0000000000000000e+00
6.2996052494743626e-01 6.2996052494743648e-01 -6.2996052494743626e-01 0.0000000000000000e+00
ITEM: ATOMS id type x y z
1 1 0 0 0

13
examples/triclinic/dump.8Apr24.fcc.orthog.g++.1 Normal file
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@ -0,0 +1,13 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
4
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 1.5377619196572583e+00
0.0000000000000000e+00 1.5377619196572583e+00
0.0000000000000000e+00 1.5377619196572583e+00
ITEM: ATOMS id type x y z
1 1 0 0 0
2 1 0.768881 0.768881 0
3 1 0.768881 0 0.768881
4 1 0 0.768881 0.768881

13
examples/triclinic/dump.8Apr24.fcc.orthog.g++.4 Normal file
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@ -0,0 +1,13 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
4
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 1.5377619196572583e+00
0.0000000000000000e+00 1.5377619196572583e+00
0.0000000000000000e+00 1.5377619196572583e+00
ITEM: ATOMS id type x y z
1 1 0 0 0
2 1 0 0.768881 0.768881
3 1 0.768881 0.768881 0
4 1 0.768881 0 0.768881

10
examples/triclinic/dump.8Apr24.fcc.primitive.g++.1 Normal file
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@ -0,0 +1,10 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
1
ITEM: BOX BOUNDS abc origin pp pp pp
7.6888095982862914e-01 7.6888095982862925e-01 -6.0360709832623663e-17 0.0000000000000000e+00
-5.5511151231257827e-17 7.6888095982862925e-01 7.6888095982862925e-01 0.0000000000000000e+00
7.6888095982862903e-01 0.0000000000000000e+00 7.6888095982862903e-01 0.0000000000000000e+00
ITEM: ATOMS id type x y z
1 1 0 0 0

10
examples/triclinic/dump.8Apr24.fcc.primitive.g++.4 Normal file
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@ -0,0 +1,10 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
1
ITEM: BOX BOUNDS abc origin pp pp pp
7.6888095982862914e-01 7.6888095982862925e-01 -6.0360709832623663e-17 0.0000000000000000e+00
-5.5511151231257827e-17 7.6888095982862925e-01 7.6888095982862925e-01 0.0000000000000000e+00
7.6888095982862903e-01 0.0000000000000000e+00 7.6888095982862903e-01 0.0000000000000000e+00
ITEM: ATOMS id type x y z
1 1 0 0 0

11
examples/triclinic/dump.8Apr24.general.g++.1 Normal file
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@ -0,0 +1,11 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
2
ITEM: BOX BOUNDS abc origin pp pp pp
9.9999999999999978e-01 -1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00
9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00
ITEM: ATOMS id type x y z
1 1 0.141421 0.141421 0.1
2 1 0.565685 0.565685 0.3

11
examples/triclinic/dump.8Apr24.general.g++.4 Normal file
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@ -0,0 +1,11 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
2
ITEM: BOX BOUNDS abc origin pp pp pp
9.9999999999999978e-01 -1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00
9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00
ITEM: ATOMS id type x y z
1 1 0.141421 0.141421 0.1
2 1 0.565685 0.565685 0.3

11
examples/triclinic/dump.8Apr24.hex.orthog.g++.1 Normal file
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@ -0,0 +1,11 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
2
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 1.0745699318235420e+00
0.0000000000000000e+00 1.8612097182041991e+00
-5.3728496591177100e-01 5.3728496591177100e-01
ITEM: ATOMS id type x y z
1 1 0 0 0
2 1 0.537285 0.930605 0

11
examples/triclinic/dump.8Apr24.hex.orthog.g++.4 Normal file
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@ -0,0 +1,11 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
2
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 1.0745699318235420e+00
0.0000000000000000e+00 1.8612097182041991e+00
-5.3728496591177100e-01 5.3728496591177100e-01
ITEM: ATOMS id type x y z
1 1 0 0 0
2 1 0.537285 0.930605 0

10
examples/triclinic/dump.8Apr24.hex.primitive.g++.1 Normal file
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@ -0,0 +1,10 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
1
ITEM: BOX BOUNDS abc origin pp pp pp
1.0745699318262956e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5.3728496591314778e-01 9.3060485909971469e-01 0.0000000000000000e+00 0.0000000000000000e+00
0.0000000000000000e+00 0.0000000000000000e+00 1.0745699318262956e+00 -5.3728496591314778e-01
ITEM: ATOMS id type x y z
1 1 0 0 0

10
examples/triclinic/dump.8Apr24.hex.primitive.g++.4 Normal file
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@ -0,0 +1,10 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
1
ITEM: BOX BOUNDS abc origin pp pp pp
1.0745699318262956e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5.3728496591314778e-01 9.3060485909971469e-01 0.0000000000000000e+00 0.0000000000000000e+00
0.0000000000000000e+00 0.0000000000000000e+00 1.0745699318262956e+00 -5.3728496591314778e-01
ITEM: ATOMS id type x y z
1 1 0 0 0

11
examples/triclinic/dump.8Apr24.sq2.orthog.g++.1 Normal file
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@ -0,0 +1,11 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
2
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 1.3483997249264841e+00
0.0000000000000000e+00 1.3483997249264841e+00
-6.7419986246324204e-01 6.7419986246324204e-01
ITEM: ATOMS id type x y z
1 1 0 0 0
2 1 0.6742 0.6742 0

11
examples/triclinic/dump.8Apr24.sq2.orthog.g++.4 Normal file
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@ -0,0 +1,11 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
2
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 1.3483997249264841e+00
0.0000000000000000e+00 1.3483997249264841e+00
-6.7419986246324204e-01 6.7419986246324204e-01
ITEM: ATOMS id type x y z
1 1 0 0 0
2 1 0.6742 0.6742 0

10
examples/triclinic/dump.8Apr24.sq2.primitive.g++.1 Normal file
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@ -0,0 +1,10 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
1
ITEM: BOX BOUNDS abc origin pp pp pp
6.7419986246324193e-01 -6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
6.7419986246324193e-01 6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
0.0000000000000000e+00 0.0000000000000000e+00 1.3483997249264841e+00 -6.7419986246324204e-01
ITEM: ATOMS id type x y z
1 1 0 0 0

10
examples/triclinic/dump.8Apr24.sq2.primitive.g++.4 Normal file
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@ -0,0 +1,10 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
1
ITEM: BOX BOUNDS abc origin pp pp pp
6.7419986246324193e-01 -6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
6.7419986246324193e-01 6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
0.0000000000000000e+00 0.0000000000000000e+00 1.3483997249264841e+00 -6.7419986246324204e-01
ITEM: ATOMS id type x y z
1 1 0 0 0

23
examples/triclinic/in.bcc.orthog Normal file
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# orthogonal box for bcc lattice unit cell
lattice bcc 1.0
region mybox block 0 1 0 1 0 1
create_box 1 mybox
create_atoms 1 box
mass * 1.0
write_data tmp.data.bcc.orthog
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz &
cvecx cvecy cvecz pxx pyy pzz vol
dump 1 all custom 100 tmp.dump.bcc.orthog id type x y z
run 0

25
examples/triclinic/in.bcc.primitive Normal file
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@ -0,0 +1,25 @@
# general triclinic box for bcc lattice primitive cell
lattice custom 1.0 a1 -0.5 0.5 0.5 a2 0.5 -0.5 0.5 a3 0.5 0.5 -0.5 &
basis 0.0 0.0 0.0 triclinic/general
create_box 1 NULL 0 1 0 1 0 1
create_atoms 1 box
mass * 1.0
write_data tmp.data.bcc.primitive triclinic/general
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz &
cvecx cvecy cvecz pxx pyy pzz vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.bcc.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0

21
examples/triclinic/in.data.general Normal file
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# read a general triclinic data file
read_data data.general
mass * 1.0
write_data tmp.data.general triclinic/general
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz &
cvecx cvecy cvecz pxx pyy pzz vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.general id type x y z
dump_modify 1 triclinic/general yes
run 0

23
examples/triclinic/in.fcc.orthog Normal file
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@ -0,0 +1,23 @@
# orthogonal box for fcc lattice unit cell
lattice fcc 1.1
region mybox block 0 1 0 1 0 1
create_box 1 mybox
create_atoms 1 box
mass * 1.0
write_data tmp.data.fcc.orthog
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz &
cvecx cvecy cvecz pxx pyy pzz vol
dump 1 all custom 100 tmp.dump.fcc.orthog id type x y z
run 0

25
examples/triclinic/in.fcc.primitive Normal file
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@ -0,0 +1,25 @@
# general triclinic box for fcc lattice primitive cell
lattice custom 1.1 a2 0.0 0.5 0.5 a3 0.5 0.0 0.5 a1 0.5 0.5 0.0 &
basis 0.0 0.0 0.0 triclinic/general
create_box 1 NULL 0 1 0 1 0 1
create_atoms 1 box
mass * 1.0
write_data tmp.data.fcc.primitive triclinic/general
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz &
cvecx cvecy cvecz pxx pyy pzz vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.fcc.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0

24
examples/triclinic/in.hex.orthog Normal file
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@ -0,0 +1,24 @@
# orthogonal box for 2d hex lattice unit cell
dimension 2
lattice hex 1.0
region mybox block 0 1 0 1 -0.5 0.5
create_box 1 mybox
create_atoms 1 box
mass * 1.0
write_data tmp.data.hex.orthog
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
dump 1 all custom 100 tmp.dump.hex.orthog id type x y z
run 0

26
examples/triclinic/in.hex.primitive Normal file
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@ -0,0 +1,26 @@
# general triclinic box for 2d hex lattice primitive cell
dimension 2
lattice custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0 &
a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
create_box 1 NULL 0 1 0 1 -0.5 0.5
create_atoms 1 box
mass * 1.0
write_data tmp.data.hex.primitive triclinic/general
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.hex.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0

24
examples/triclinic/in.sq2.orthog Normal file
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@ -0,0 +1,24 @@
# orthogonal box for 2d sq2 lattice unit cell
dimension 2
lattice sq2 1.1
region mybox block 0 1 0 1 -0.5 0.5
create_box 1 mybox
create_atoms 1 box
mass * 1.0
write_data tmp.data.sq2.orthog
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
dump 1 all custom 100 tmp.dump.sq2.orthog id type x y z
run 0

26
examples/triclinic/in.sq2.primitive Normal file
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@ -0,0 +1,26 @@
# general triclinic box for 2d sq2 lattice primitive cell
dimension 2
lattice custom 1.1 a1 0.5 -0.5 0.0 a2 0.5 0.5 0.0 a3 0.0 0.0 1.0 &
basis 0.0 0.0 0.0 triclinic/general
create_box 1 NULL 0 1 0 1 -0.5 0.5
create_atoms 1 box
mass * 1.0
write_data tmp.data.sq2.primitive triclinic/general
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.sq2.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0

74
examples/triclinic/log.8Apr24.bcc.orthog.g++.1 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
# orthogonal box for bcc lattice unit cell
lattice bcc 1.0
Lattice spacing in x,y,z = 1.259921 1.259921 1.259921
region mybox block 0 1 0 1 0 1
create_box 1 mybox
Created orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.bcc.orthog
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
dump 1 all custom 100 tmp.dump.bcc.orthog id type x y z
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 -3.8628258 1.259921 0 0 0 1.259921 0 0 0 1.259921 3.5116598 3.5116598 3.5116598 2
Loop time of 8.27e-07 on 1 procs for 0 steps with 2 atoms
120.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 8.27e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 33 ave 33 max 33 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 8
Ave neighs/atom = 4
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

75
examples/triclinic/log.8Apr24.bcc.orthog.g++.4 Normal file
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@ -0,0 +1,75 @@
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# orthogonal box for bcc lattice unit cell
lattice bcc 1.0
Lattice spacing in x,y,z = 1.259921 1.259921 1.259921
region mybox block 0 1 0 1 0 1
create_box 1 mybox
Created orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.bcc.orthog
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
dump 1 all custom 100 tmp.dump.bcc.orthog id type x y z
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.948 | 3.011 | 3.073 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 -3.8628258 1.259921 0 0 0 1.259921 0 0 0 1.259921 3.5116598 3.5116598 3.5116598 2
Loop time of 1.3815e-06 on 4 procs for 0 steps with 2 atoms
54.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.382e-06 | | |100.00
Nlocal: 0.5 ave 1 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 19.5 ave 20 max 19 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 2 ave 4 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 8
Ave neighs/atom = 4
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

76
examples/triclinic/log.8Apr24.bcc.primitive.g++.1 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
# general triclinic box for bcc lattice primitive cell
lattice custom 1.0 a1 -0.5 0.5 0.5 a2 0.5 -0.5 0.5 a3 0.5 0.5 -0.5 basis 0.0 0.0 0.0 triclinic/general
Lattice spacing in x,y,z = 1.8185394 1.5430818 0.89089872
create_box 1 NULL 0 1 0 1 0 1
Created triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.bcc.primitive triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.bcc.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 4 3 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/3d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.084 | 3.084 | 3.084 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 -3.8628258 -0.62996052 0.62996052 0.62996052 0.62996052 -0.62996052 0.62996052 0.62996052 0.62996052 -0.62996052 3.5116598 3.5116598 3.5116598 1
Loop time of 6.86e-07 on 1 procs for 0 steps with 1 atoms
145.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 6.86e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 63 ave 63 max 63 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4
Ave neighs/atom = 4
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

77
examples/triclinic/log.8Apr24.bcc.primitive.g++.4 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# general triclinic box for bcc lattice primitive cell
lattice custom 1.0 a1 -0.5 0.5 0.5 a2 0.5 -0.5 0.5 a3 0.5 0.5 -0.5 basis 0.0 0.0 0.0 triclinic/general
Lattice spacing in x,y,z = 1.8185394 1.5430818 0.89089872
create_box 1 NULL 0 1 0 1 0 1
Created triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
2 by 1 by 2 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in triclinic box = (0 0 0) to (1.0911236 1.0287212 0.89089872) with tilt (-0.36370788 -0.36370788 -0.51436061)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.bcc.primitive triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.bcc.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 4 3 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/3d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.973 | 3.005 | 3.098 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 -3.8628258 -0.62996052 0.62996052 0.62996052 0.62996052 -0.62996052 0.62996052 0.62996052 0.62996052 -0.62996052 3.5116598 3.5116598 3.5116598 1
Loop time of 2.1275e-06 on 4 procs for 0 steps with 1 atoms
70.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 2.127e-06 | | |100.00
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 35.75 ave 36 max 35 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 1 ave 4 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 4
Ave neighs/atom = 4
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

73
examples/triclinic/log.8Apr24.data.general.g++.1 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
# read a general triclinic data file
read_data data.general
Reading data file ...
triclinic box = (0 0 0) to (1.4142136 1.4142136 1) with tilt (-1.110223e-16 -1.110223e-16 1.4142136)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
1 by 1 by 1 MPI processor grid
reading atoms ...
2 atoms
read_data CPU = 0.001 seconds
mass * 1.0
write_data tmp.data.general triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.general id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.2
ghost atom cutoff = 1.2
binsize = 0.6, bins = 3 5 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/3d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.076 | 3.076 | 3.076 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 456.05603 1 -1 0 1 1 0 1 1 1 2555.5604 2555.5604 598.94037 2
Loop time of 7.31e-07 on 1 procs for 0 steps with 2 atoms
136.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 7.31e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 66 ave 66 max 66 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6 ave 6 max 6 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6
Ave neighs/atom = 3
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

74
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# read a general triclinic data file
read_data data.general
Reading data file ...
triclinic box = (0 0 0) to (1.4142136 1.4142136 1) with tilt (-1.110223e-16 -1.110223e-16 1.4142136)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
2 by 1 by 2 MPI processor grid
reading atoms ...
2 atoms
read_data CPU = 0.001 seconds
mass * 1.0
write_data tmp.data.general triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.general id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.2
ghost atom cutoff = 1.2
binsize = 0.6, bins = 3 5 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/3d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.966 | 2.997 | 3.091 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 456.05603 1 -1 0 1 1 0 1 1 1 2555.5604 2555.5604 598.94037 2
Loop time of 2.13e-06 on 4 procs for 0 steps with 2 atoms
70.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 2.13e-06 | | |100.00
Nlocal: 0.5 ave 2 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 47.5 ave 48 max 46 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 1.5 ave 6 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 6
Ave neighs/atom = 3
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

74
examples/triclinic/log.8Apr24.fcc.orthog.g++.1 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
# orthogonal box for fcc lattice unit cell
lattice fcc 1.1
Lattice spacing in x,y,z = 1.5377619 1.5377619 1.5377619
region mybox block 0 1 0 1 0 1
create_box 1 mybox
Created orthogonal box = (0 0 0) to (1.5377619 1.5377619 1.5377619)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (1.5377619 1.5377619 1.5377619)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.fcc.orthog
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
dump 1 all custom 100 tmp.dump.fcc.orthog id type x y z
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.2
ghost atom cutoff = 1.2
binsize = 0.6, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.059 | 3.059 | 3.059 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 -5.7354 1.5377619 0 0 0 1.5377619 0 0 0 1.5377619 6.70824 6.70824 6.70824 3.6363636
Loop time of 8.53e-07 on 1 procs for 0 steps with 4 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 8.53e-07 | | |100.00
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 58 ave 58 max 58 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 24
Ave neighs/atom = 6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

75
examples/triclinic/log.8Apr24.fcc.orthog.g++.4 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# orthogonal box for fcc lattice unit cell
lattice fcc 1.1
Lattice spacing in x,y,z = 1.5377619 1.5377619 1.5377619
region mybox block 0 1 0 1 0 1
create_box 1 mybox
Created orthogonal box = (0 0 0) to (1.5377619 1.5377619 1.5377619)
2 by 1 by 2 MPI processor grid
create_atoms 1 box
Created 4 atoms
using lattice units in orthogonal box = (0 0 0) to (1.5377619 1.5377619 1.5377619)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.fcc.orthog
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
dump 1 all custom 100 tmp.dump.fcc.orthog id type x y z
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.2
ghost atom cutoff = 1.2
binsize = 0.6, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.074 | 3.074 | 3.074 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 -5.7354 1.5377619 0 0 0 1.5377619 0 0 0 1.5377619 6.70824 6.70824 6.70824 3.6363636
Loop time of 3.291e-06 on 4 procs for 0 steps with 4 atoms
76.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.291e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 39 ave 39 max 39 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 6 ave 6 max 6 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 24
Ave neighs/atom = 6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

76
examples/triclinic/log.8Apr24.fcc.primitive.g++.1 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
# general triclinic box for fcc lattice primitive cell
lattice custom 1.1 a2 0.0 0.5 0.5 a3 0.5 0.0 0.5 a1 0.5 0.5 0.0 basis 0.0 0.0 0.0 triclinic/general
Lattice spacing in x,y,z = 2.1747238 1.2555773 0.88782726
create_box 1 NULL 0 1 0 1 0 1
Created triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.fcc.primitive triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.fcc.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.2
ghost atom cutoff = 1.2
binsize = 0.6, bins = 4 3 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/3d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.084 | 3.084 | 3.084 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 -5.7354 0.76888096 0.76888096 -6.036071e-17 -5.5511151e-17 0.76888096 0.76888096 0.76888096 0 0.76888096 6.70824 6.70824 6.70824 0.90909091
Loop time of 8.83e-07 on 1 procs for 0 steps with 1 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 8.83e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 63 ave 63 max 63 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6 ave 6 max 6 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6
Ave neighs/atom = 6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

77
examples/triclinic/log.8Apr24.fcc.primitive.g++.4 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# general triclinic box for fcc lattice primitive cell
lattice custom 1.1 a2 0.0 0.5 0.5 a3 0.5 0.0 0.5 a1 0.5 0.5 0.0 basis 0.0 0.0 0.0 triclinic/general
Lattice spacing in x,y,z = 2.1747238 1.2555773 0.88782726
create_box 1 NULL 0 1 0 1 0 1
Created triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in triclinic box = (0 0 0) to (1.0873619 0.94168301 0.88782726) with tilt (0.54368094 0.54368094 0.31389434)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.fcc.primitive triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.2
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy avecz bvecx bvecy bvecz cvecx cvecy cvecz pxx pyy pzz vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.fcc.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.2
ghost atom cutoff = 1.2
binsize = 0.6, bins = 4 3 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/3d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.973 | 3.005 | 3.098 Mbytes
Step PotEng Avecx Avecy Avecz Bvecx Bvecy Bvecz Cvecx Cvecy Cvecz Pxx Pyy Pzz Volume
0 -5.7354 0.76888096 0.76888096 -6.036071e-17 -5.5511151e-17 0.76888096 0.76888096 0.76888096 0 0.76888096 6.70824 6.70824 6.70824 0.90909091
Loop time of 1.7905e-06 on 4 procs for 0 steps with 1 atoms
55.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.791e-06 | | |100.00
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 35.75 ave 36 max 35 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 1.5 ave 6 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 6
Ave neighs/atom = 6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

76
examples/triclinic/log.8Apr24.hex.orthog.g++.1 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
# orthogonal box for 2d hex lattice unit cell
dimension 2
lattice hex 1.0
Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699
region mybox block 0 1 0 1 -0.5 0.5
create_box 1 mybox
Created orthogonal box = (0 0 -0.53728497) to (1.0745699 1.8612097 0.53728497)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 -0.53728497) to (1.0745699 1.8612097 0.53728497)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.hex.orthog
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
dump 1 all custom 100 tmp.dump.hex.orthog id type x y z
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 2 4 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.054 | 3.054 | 3.054 Mbytes
Step PotEng Avecx Avecy Bvecx Bvecy Pxx Pyy Volume
0 -2.7317286 1.0745699 0 0 1.8612097 6.9923141 6.9923141 2
Loop time of 9.26e-07 on 1 procs for 0 steps with 2 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.26e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 15 ave 15 max 15 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6 ave 6 max 6 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6
Ave neighs/atom = 3
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

77
examples/triclinic/log.8Apr24.hex.orthog.g++.4 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# orthogonal box for 2d hex lattice unit cell
dimension 2
lattice hex 1.0
Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699
region mybox block 0 1 0 1 -0.5 0.5
create_box 1 mybox
Created orthogonal box = (0 0 -0.53728497) to (1.0745699 1.8612097 0.53728497)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 -0.53728497) to (1.0745699 1.8612097 0.53728497)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.hex.orthog
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
dump 1 all custom 100 tmp.dump.hex.orthog id type x y z
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 2 4 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.945 | 2.945 | 2.945 Mbytes
Step PotEng Avecx Avecy Bvecx Bvecy Pxx Pyy Volume
0 -2.7317286 1.0745699 0 0 1.8612097 6.9923141 6.9923141 2
Loop time of 1.9155e-06 on 4 procs for 0 steps with 2 atoms
52.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.915e-06 | | |100.00
Nlocal: 0.5 ave 1 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 11.5 ave 12 max 11 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 1.5 ave 3 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 6
Ave neighs/atom = 3
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

78
examples/triclinic/log.8Apr24.hex.primitive.g++.1 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
# general triclinic box for 2d hex lattice primitive cell
dimension 2
lattice custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
Lattice spacing in x,y,z = 1.6118549 0.93060486 1.0745699
create_box 1 NULL 0 1 0 1 -0.5 0.5
Created triclinic box = (0 0 -0.53728497) to (1.0745699 0.93060486 0.53728497) with tilt (0.53728497 0 0)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in triclinic box = (0 0 -0.53728497) to (1.0745699 0.93060486 0.53728497) with tilt (0.53728497 0 0)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.hex.primitive triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.hex.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 3 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/2d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Step PotEng Avecx Avecy Bvecx Bvecy Pxx Pyy Volume
0 -2.7317286 1.0745699 0 0.53728497 0.93060486 6.9923141 6.9923141 1
Loop time of 1.03e-06 on 1 procs for 0 steps with 1 atoms
97.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.03e-06 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 15 ave 15 max 15 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3 ave 3 max 3 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3
Ave neighs/atom = 3
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

79
examples/triclinic/log.8Apr24.hex.primitive.g++.4 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# general triclinic box for 2d hex lattice primitive cell
dimension 2
lattice custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
Lattice spacing in x,y,z = 1.6118549 0.93060486 1.0745699
create_box 1 NULL 0 1 0 1 -0.5 0.5
Created triclinic box = (0 0 -0.53728497) to (1.0745699 0.93060486 0.53728497) with tilt (0.53728497 0 0)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:221)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in triclinic box = (0 0 -0.53728497) to (1.0745699 0.93060486 0.53728497) with tilt (0.53728497 0 0)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.hex.primitive triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.hex.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 3 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/2d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.953 | 2.953 | 2.953 Mbytes
Step PotEng Avecx Avecy Bvecx Bvecy Pxx Pyy Volume
0 -2.7317286 1.0745699 0 0.53728497 0.93060486 6.9923141 6.9923141 1
Loop time of 2.45225e-06 on 4 procs for 0 steps with 1 atoms
61.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 2.452e-06 | | |100.00
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 8.75 ave 9 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0.75 ave 3 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 3
Ave neighs/atom = 3
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

76
examples/triclinic/log.8Apr24.sq2.orthog.g++.1 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
# orthogonal box for 2d sq2 lattice unit cell
dimension 2
lattice sq2 1.1
Lattice spacing in x,y,z = 1.3483997 1.3483997 1.3483997
region mybox block 0 1 0 1 -0.5 0.5
create_box 1 mybox
Created orthogonal box = (0 0 -0.67419986) to (1.3483997 1.3483997 0.67419986)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 -0.67419986) to (1.3483997 1.3483997 0.67419986)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.sq2.orthog
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
dump 1 all custom 100 tmp.dump.sq2.orthog id type x y z
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.046 | 3.046 | 3.046 Mbytes
Step PotEng Avecx Avecy Bvecx Bvecy Pxx Pyy Volume
0 3.524488 1.3483997 0 0 1.3483997 58.400021 58.400021 1.8181818
Loop time of 9.37e-07 on 1 procs for 0 steps with 2 atoms
106.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.37e-07 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11 ave 11 max 11 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4
Ave neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

77
examples/triclinic/log.8Apr24.sq2.orthog.g++.4 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# orthogonal box for 2d sq2 lattice unit cell
dimension 2
lattice sq2 1.1
Lattice spacing in x,y,z = 1.3483997 1.3483997 1.3483997
region mybox block 0 1 0 1 -0.5 0.5
create_box 1 mybox
Created orthogonal box = (0 0 -0.67419986) to (1.3483997 1.3483997 0.67419986)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 2 atoms
using lattice units in orthogonal box = (0 0 -0.67419986) to (1.3483997 1.3483997 0.67419986)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.sq2.orthog
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
dump 1 all custom 100 tmp.dump.sq2.orthog id type x y z
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.937 | 2.937 | 2.937 Mbytes
Step PotEng Avecx Avecy Bvecx Bvecy Pxx Pyy Volume
0 3.524488 1.3483997 0 0 1.3483997 58.400021 58.400021 1.8181818
Loop time of 1.703e-06 on 4 procs for 0 steps with 2 atoms
29.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.703e-06 | | |100.00
Nlocal: 0.5 ave 1 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 7.5 ave 8 max 7 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 1 ave 2 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 4
Ave neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

77
examples/triclinic/log.8Apr24.sq2.primitive.g++.1 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
# general triclinic box for 2d sq2 lattice primitive cell
dimension 2
lattice custom 1.1 a1 0.5 -0.5 0.0 a2 0.5 0.5 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
Lattice spacing in x,y,z = 0.95346259 0.95346259 1.3483997
create_box 1 NULL 0 1 0 1 -0.5 0.5
Created triclinic box = (0 0 -0.67419986) to (0.95346259 0.95346259 0.67419986) with tilt (-1.110223e-16 0 0)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in triclinic box = (0 0 -0.67419986) to (0.95346259 0.95346259 0.67419986) with tilt (-1.110223e-16 0 0)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.sq2.primitive triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.sq2.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 2 2 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/2d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.937 | 2.937 | 2.937 Mbytes
Step PotEng Avecx Avecy Bvecx Bvecy Pxx Pyy Volume
0 3.524488 0.67419986 -0.67419986 0.67419986 0.67419986 58.400021 58.400021 0.90909091
Loop time of 8.38e-07 on 1 procs for 0 steps with 1 atoms
119.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 8.38e-07 | | |100.00
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 15 ave 15 max 15 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2
Ave neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

78
examples/triclinic/log.8Apr24.sq2.primitive.g++.4 Normal file
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LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# general triclinic box for 2d sq2 lattice primitive cell
dimension 2
lattice custom 1.1 a1 0.5 -0.5 0.0 a2 0.5 0.5 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
Lattice spacing in x,y,z = 0.95346259 0.95346259 1.3483997
create_box 1 NULL 0 1 0 1 -0.5 0.5
Created triclinic box = (0 0 -0.67419986) to (0.95346259 0.95346259 0.67419986) with tilt (-1.110223e-16 0 0)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 1 atoms
using lattice units in triclinic box = (0 0 -0.67419986) to (0.95346259 0.95346259 0.67419986) with tilt (-1.110223e-16 0 0)
create_atoms CPU = 0.000 seconds
mass * 1.0
write_data tmp.data.sq2.primitive triclinic/general
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
pair_style lj/cut 1.1
pair_coeff * * 1.0 1.0
neighbor 0.0 bin
thermo_style custom step pe avecx avecy bvecx bvecy pxx pyy vol
thermo_modify triclinic/general yes
dump 1 all custom 100 tmp.dump.sq2.primitive id type x y z
dump_modify 1 triclinic/general yes
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 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 = 1.1
ghost atom cutoff = 1.1
binsize = 0.55, bins = 2 2 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton/tri
stencil: half/bin/2d/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.953 | 2.953 | 2.953 Mbytes
Step PotEng Avecx Avecy Bvecx Bvecy Pxx Pyy Volume
0 3.524488 0.67419986 -0.67419986 0.67419986 0.67419986 58.400021 58.400021 0.90909091
Loop time of 1.91525e-06 on 4 procs for 0 steps with 1 atoms
52.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.915e-06 | | |100.00
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 8.75 ave 9 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0.5 ave 2 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 2
Ave neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00