From e6f4c49b7070f01add7f4449d8da72a7e188d612 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 8 Apr 2024 17:29:23 -0600 Subject: [PATCH] add simple general triclinic example files --- examples/triclinic/README | 110 ++++++++++++++++++ .../triclinic/data.8Apr24.bcc.orthog.g++.1 | 22 ++++ .../triclinic/data.8Apr24.bcc.orthog.g++.4 | 22 ++++ .../triclinic/data.8Apr24.bcc.primitive.g++.1 | 21 ++++ .../triclinic/data.8Apr24.bcc.primitive.g++.4 | 21 ++++ .../triclinic/data.8Apr24.fcc.orthog.g++.1 | 26 +++++ .../triclinic/data.8Apr24.fcc.orthog.g++.4 | 26 +++++ .../triclinic/data.8Apr24.fcc.primitive.g++.1 | 21 ++++ .../triclinic/data.8Apr24.fcc.primitive.g++.4 | 21 ++++ examples/triclinic/data.8Apr24.general.g++.1 | 23 ++++ examples/triclinic/data.8Apr24.general.g++.4 | 23 ++++ .../triclinic/data.8Apr24.hex.orthog.g++.1 | 22 ++++ .../triclinic/data.8Apr24.hex.orthog.g++.4 | 22 ++++ .../triclinic/data.8Apr24.hex.primitive.g++.1 | 21 ++++ .../triclinic/data.8Apr24.hex.primitive.g++.4 | 21 ++++ .../triclinic/data.8Apr24.sq2.orthog.g++.1 | 22 ++++ .../triclinic/data.8Apr24.sq2.orthog.g++.4 | 22 ++++ .../triclinic/data.8Apr24.sq2.primitive.g++.1 | 21 ++++ .../triclinic/data.8Apr24.sq2.primitive.g++.4 | 21 ++++ examples/triclinic/data.general | 13 +++ .../triclinic/dump.8Apr24.bcc.orthog.g++.1 | 11 ++ .../triclinic/dump.8Apr24.bcc.orthog.g++.4 | 11 ++ .../triclinic/dump.8Apr24.bcc.primitive.g++.1 | 10 ++ .../triclinic/dump.8Apr24.bcc.primitive.g++.4 | 10 ++ .../triclinic/dump.8Apr24.fcc.orthog.g++.1 | 13 +++ .../triclinic/dump.8Apr24.fcc.orthog.g++.4 | 13 +++ .../triclinic/dump.8Apr24.fcc.primitive.g++.1 | 10 ++ .../triclinic/dump.8Apr24.fcc.primitive.g++.4 | 10 ++ examples/triclinic/dump.8Apr24.general.g++.1 | 11 ++ examples/triclinic/dump.8Apr24.general.g++.4 | 11 ++ .../triclinic/dump.8Apr24.hex.orthog.g++.1 | 11 ++ .../triclinic/dump.8Apr24.hex.orthog.g++.4 | 11 ++ .../triclinic/dump.8Apr24.hex.primitive.g++.1 | 10 ++ .../triclinic/dump.8Apr24.hex.primitive.g++.4 | 10 ++ .../triclinic/dump.8Apr24.sq2.orthog.g++.1 | 11 ++ .../triclinic/dump.8Apr24.sq2.orthog.g++.4 | 11 ++ .../triclinic/dump.8Apr24.sq2.primitive.g++.1 | 10 ++ .../triclinic/dump.8Apr24.sq2.primitive.g++.4 | 10 ++ examples/triclinic/in.bcc.orthog | 23 ++++ examples/triclinic/in.bcc.primitive | 25 ++++ examples/triclinic/in.data.general | 21 ++++ examples/triclinic/in.fcc.orthog | 23 ++++ examples/triclinic/in.fcc.primitive | 25 ++++ examples/triclinic/in.hex.orthog | 24 ++++ examples/triclinic/in.hex.primitive | 26 +++++ examples/triclinic/in.sq2.orthog | 24 ++++ examples/triclinic/in.sq2.primitive | 26 +++++ .../triclinic/log.8Apr24.bcc.orthog.g++.1 | 74 ++++++++++++ .../triclinic/log.8Apr24.bcc.orthog.g++.4 | 75 ++++++++++++ .../triclinic/log.8Apr24.bcc.primitive.g++.1 | 76 ++++++++++++ .../triclinic/log.8Apr24.bcc.primitive.g++.4 | 77 ++++++++++++ .../triclinic/log.8Apr24.data.general.g++.1 | 73 ++++++++++++ .../triclinic/log.8Apr24.data.general.g++.4 | 74 ++++++++++++ .../triclinic/log.8Apr24.fcc.orthog.g++.1 | 74 ++++++++++++ .../triclinic/log.8Apr24.fcc.orthog.g++.4 | 75 ++++++++++++ .../triclinic/log.8Apr24.fcc.primitive.g++.1 | 76 ++++++++++++ .../triclinic/log.8Apr24.fcc.primitive.g++.4 | 77 ++++++++++++ .../triclinic/log.8Apr24.hex.orthog.g++.1 | 76 ++++++++++++ .../triclinic/log.8Apr24.hex.orthog.g++.4 | 77 ++++++++++++ .../triclinic/log.8Apr24.hex.primitive.g++.1 | 78 +++++++++++++ .../triclinic/log.8Apr24.hex.primitive.g++.4 | 79 +++++++++++++ .../triclinic/log.8Apr24.sq2.orthog.g++.1 | 76 ++++++++++++ .../triclinic/log.8Apr24.sq2.orthog.g++.4 | 77 ++++++++++++ .../triclinic/log.8Apr24.sq2.primitive.g++.1 | 77 ++++++++++++ .../triclinic/log.8Apr24.sq2.primitive.g++.4 | 78 +++++++++++++ 65 files changed, 2301 insertions(+) create mode 100644 examples/triclinic/README create mode 100644 examples/triclinic/data.8Apr24.bcc.orthog.g++.1 create mode 100644 examples/triclinic/data.8Apr24.bcc.orthog.g++.4 create mode 100644 examples/triclinic/data.8Apr24.bcc.primitive.g++.1 create mode 100644 examples/triclinic/data.8Apr24.bcc.primitive.g++.4 create mode 100644 examples/triclinic/data.8Apr24.fcc.orthog.g++.1 create mode 100644 examples/triclinic/data.8Apr24.fcc.orthog.g++.4 create mode 100644 examples/triclinic/data.8Apr24.fcc.primitive.g++.1 create mode 100644 examples/triclinic/data.8Apr24.fcc.primitive.g++.4 create mode 100644 examples/triclinic/data.8Apr24.general.g++.1 create mode 100644 examples/triclinic/data.8Apr24.general.g++.4 create mode 100644 examples/triclinic/data.8Apr24.hex.orthog.g++.1 create mode 100644 examples/triclinic/data.8Apr24.hex.orthog.g++.4 create mode 100644 examples/triclinic/data.8Apr24.hex.primitive.g++.1 create mode 100644 examples/triclinic/data.8Apr24.hex.primitive.g++.4 create mode 100644 examples/triclinic/data.8Apr24.sq2.orthog.g++.1 create mode 100644 examples/triclinic/data.8Apr24.sq2.orthog.g++.4 create mode 100644 examples/triclinic/data.8Apr24.sq2.primitive.g++.1 create mode 100644 examples/triclinic/data.8Apr24.sq2.primitive.g++.4 create mode 100644 examples/triclinic/data.general create mode 100644 examples/triclinic/dump.8Apr24.bcc.orthog.g++.1 create mode 100644 examples/triclinic/dump.8Apr24.bcc.orthog.g++.4 create mode 100644 examples/triclinic/dump.8Apr24.bcc.primitive.g++.1 create mode 100644 examples/triclinic/dump.8Apr24.bcc.primitive.g++.4 create mode 100644 examples/triclinic/dump.8Apr24.fcc.orthog.g++.1 create mode 100644 examples/triclinic/dump.8Apr24.fcc.orthog.g++.4 create mode 100644 examples/triclinic/dump.8Apr24.fcc.primitive.g++.1 create mode 100644 examples/triclinic/dump.8Apr24.fcc.primitive.g++.4 create mode 100644 examples/triclinic/dump.8Apr24.general.g++.1 create mode 100644 examples/triclinic/dump.8Apr24.general.g++.4 create mode 100644 examples/triclinic/dump.8Apr24.hex.orthog.g++.1 create mode 100644 examples/triclinic/dump.8Apr24.hex.orthog.g++.4 create mode 100644 examples/triclinic/dump.8Apr24.hex.primitive.g++.1 create mode 100644 examples/triclinic/dump.8Apr24.hex.primitive.g++.4 create mode 100644 examples/triclinic/dump.8Apr24.sq2.orthog.g++.1 create mode 100644 examples/triclinic/dump.8Apr24.sq2.orthog.g++.4 create mode 100644 examples/triclinic/dump.8Apr24.sq2.primitive.g++.1 create mode 100644 examples/triclinic/dump.8Apr24.sq2.primitive.g++.4 create mode 100644 examples/triclinic/in.bcc.orthog create mode 100644 examples/triclinic/in.bcc.primitive create mode 100644 examples/triclinic/in.data.general create mode 100644 examples/triclinic/in.fcc.orthog create mode 100644 examples/triclinic/in.fcc.primitive create mode 100644 examples/triclinic/in.hex.orthog create mode 100644 examples/triclinic/in.hex.primitive create mode 100644 examples/triclinic/in.sq2.orthog create mode 100644 examples/triclinic/in.sq2.primitive create mode 100644 examples/triclinic/log.8Apr24.bcc.orthog.g++.1 create mode 100644 examples/triclinic/log.8Apr24.bcc.orthog.g++.4 create mode 100644 examples/triclinic/log.8Apr24.bcc.primitive.g++.1 create mode 100644 examples/triclinic/log.8Apr24.bcc.primitive.g++.4 create mode 100644 examples/triclinic/log.8Apr24.data.general.g++.1 create mode 100644 examples/triclinic/log.8Apr24.data.general.g++.4 create mode 100644 examples/triclinic/log.8Apr24.fcc.orthog.g++.1 create mode 100644 examples/triclinic/log.8Apr24.fcc.orthog.g++.4 create mode 100644 examples/triclinic/log.8Apr24.fcc.primitive.g++.1 create mode 100644 examples/triclinic/log.8Apr24.fcc.primitive.g++.4 create mode 100644 examples/triclinic/log.8Apr24.hex.orthog.g++.1 create mode 100644 examples/triclinic/log.8Apr24.hex.orthog.g++.4 create mode 100644 examples/triclinic/log.8Apr24.hex.primitive.g++.1 create mode 100644 examples/triclinic/log.8Apr24.hex.primitive.g++.4 create mode 100644 examples/triclinic/log.8Apr24.sq2.orthog.g++.1 create mode 100644 examples/triclinic/log.8Apr24.sq2.orthog.g++.4 create mode 100644 examples/triclinic/log.8Apr24.sq2.primitive.g++.1 create mode 100644 examples/triclinic/log.8Apr24.sq2.primitive.g++.4 diff --git a/examples/triclinic/README b/examples/triclinic/README new file mode 100644 index 0000000000..c68bd709ac --- /dev/null +++ b/examples/triclinic/README @@ -0,0 +1,110 @@ +* 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 diff --git a/examples/triclinic/data.8Apr24.bcc.orthog.g++.1 b/examples/triclinic/data.8Apr24.bcc.orthog.g++.1 new file mode 100644 index 0000000000..d785b97148 --- /dev/null +++ b/examples/triclinic/data.8Apr24.bcc.orthog.g++.1 @@ -0,0 +1,22 @@ +LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj + +2 atoms +1 atom types + +0 1.2599210498948732 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 diff --git a/examples/triclinic/data.8Apr24.bcc.orthog.g++.4 b/examples/triclinic/data.8Apr24.bcc.orthog.g++.4 new file mode 100644 index 0000000000..d785b97148 --- /dev/null +++ b/examples/triclinic/data.8Apr24.bcc.orthog.g++.4 @@ -0,0 +1,22 @@ +LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj + +2 atoms +1 atom types + +0 1.2599210498948732 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 diff --git a/examples/triclinic/data.8Apr24.bcc.primitive.g++.1 b/examples/triclinic/data.8Apr24.bcc.primitive.g++.1 new file mode 100644 index 0000000000..d2f30610d4 --- /dev/null +++ b/examples/triclinic/data.8Apr24.bcc.primitive.g++.1 @@ -0,0 +1,21 @@ +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 diff --git a/examples/triclinic/data.8Apr24.bcc.primitive.g++.4 b/examples/triclinic/data.8Apr24.bcc.primitive.g++.4 new file mode 100644 index 0000000000..d2f30610d4 --- /dev/null +++ b/examples/triclinic/data.8Apr24.bcc.primitive.g++.4 @@ -0,0 +1,21 @@ +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 diff --git a/examples/triclinic/data.8Apr24.fcc.orthog.g++.1 b/examples/triclinic/data.8Apr24.fcc.orthog.g++.1 new file mode 100644 index 0000000000..4e1a9e286f --- /dev/null +++ b/examples/triclinic/data.8Apr24.fcc.orthog.g++.1 @@ -0,0 +1,26 @@ +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 diff --git a/examples/triclinic/data.8Apr24.fcc.orthog.g++.4 b/examples/triclinic/data.8Apr24.fcc.orthog.g++.4 new file mode 100644 index 0000000000..dbcdc3ddaa --- /dev/null +++ b/examples/triclinic/data.8Apr24.fcc.orthog.g++.4 @@ -0,0 +1,26 @@ +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 diff --git a/examples/triclinic/data.8Apr24.fcc.primitive.g++.1 b/examples/triclinic/data.8Apr24.fcc.primitive.g++.1 new file mode 100644 index 0000000000..99c74fb188 --- /dev/null +++ b/examples/triclinic/data.8Apr24.fcc.primitive.g++.1 @@ -0,0 +1,21 @@ +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 diff --git a/examples/triclinic/data.8Apr24.fcc.primitive.g++.4 b/examples/triclinic/data.8Apr24.fcc.primitive.g++.4 new file mode 100644 index 0000000000..99c74fb188 --- /dev/null +++ b/examples/triclinic/data.8Apr24.fcc.primitive.g++.4 @@ -0,0 +1,21 @@ +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 diff --git a/examples/triclinic/data.8Apr24.general.g++.1 b/examples/triclinic/data.8Apr24.general.g++.1 new file mode 100644 index 0000000000..1de194fb1c --- /dev/null +++ b/examples/triclinic/data.8Apr24.general.g++.1 @@ -0,0 +1,23 @@ +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 diff --git a/examples/triclinic/data.8Apr24.general.g++.4 b/examples/triclinic/data.8Apr24.general.g++.4 new file mode 100644 index 0000000000..1de194fb1c --- /dev/null +++ b/examples/triclinic/data.8Apr24.general.g++.4 @@ -0,0 +1,23 @@ +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 diff --git a/examples/triclinic/data.8Apr24.hex.orthog.g++.1 b/examples/triclinic/data.8Apr24.hex.orthog.g++.1 new file mode 100644 index 0000000000..503f636a88 --- /dev/null +++ b/examples/triclinic/data.8Apr24.hex.orthog.g++.1 @@ -0,0 +1,22 @@ +LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj + +2 atoms +1 atom types + +0 1.074569931823542 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 diff --git a/examples/triclinic/data.8Apr24.hex.orthog.g++.4 b/examples/triclinic/data.8Apr24.hex.orthog.g++.4 new file mode 100644 index 0000000000..503f636a88 --- /dev/null +++ b/examples/triclinic/data.8Apr24.hex.orthog.g++.4 @@ -0,0 +1,22 @@ +LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj + +2 atoms +1 atom types + +0 1.074569931823542 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 diff --git a/examples/triclinic/data.8Apr24.hex.primitive.g++.1 b/examples/triclinic/data.8Apr24.hex.primitive.g++.1 new file mode 100644 index 0000000000..5c1ee38bac --- /dev/null +++ b/examples/triclinic/data.8Apr24.hex.primitive.g++.1 @@ -0,0 +1,21 @@ +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 diff --git a/examples/triclinic/data.8Apr24.hex.primitive.g++.4 b/examples/triclinic/data.8Apr24.hex.primitive.g++.4 new file mode 100644 index 0000000000..5c1ee38bac --- /dev/null +++ b/examples/triclinic/data.8Apr24.hex.primitive.g++.4 @@ -0,0 +1,21 @@ +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 diff --git a/examples/triclinic/data.8Apr24.sq2.orthog.g++.1 b/examples/triclinic/data.8Apr24.sq2.orthog.g++.1 new file mode 100644 index 0000000000..732e6ed77f --- /dev/null +++ b/examples/triclinic/data.8Apr24.sq2.orthog.g++.1 @@ -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 diff --git a/examples/triclinic/data.8Apr24.sq2.orthog.g++.4 b/examples/triclinic/data.8Apr24.sq2.orthog.g++.4 new file mode 100644 index 0000000000..732e6ed77f --- /dev/null +++ b/examples/triclinic/data.8Apr24.sq2.orthog.g++.4 @@ -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 diff --git a/examples/triclinic/data.8Apr24.sq2.primitive.g++.1 b/examples/triclinic/data.8Apr24.sq2.primitive.g++.1 new file mode 100644 index 0000000000..5a679f612c --- /dev/null +++ b/examples/triclinic/data.8Apr24.sq2.primitive.g++.1 @@ -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 diff --git a/examples/triclinic/data.8Apr24.sq2.primitive.g++.4 b/examples/triclinic/data.8Apr24.sq2.primitive.g++.4 new file mode 100644 index 0000000000..5a679f612c --- /dev/null +++ b/examples/triclinic/data.8Apr24.sq2.primitive.g++.4 @@ -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 diff --git a/examples/triclinic/data.general b/examples/triclinic/data.general new file mode 100644 index 0000000000..3ae6cdd0b5 --- /dev/null +++ b/examples/triclinic/data.general @@ -0,0 +1,13 @@ +# 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 diff --git a/examples/triclinic/dump.8Apr24.bcc.orthog.g++.1 b/examples/triclinic/dump.8Apr24.bcc.orthog.g++.1 new file mode 100644 index 0000000000..3023d4f393 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.bcc.orthog.g++.1 @@ -0,0 +1,11 @@ +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 diff --git a/examples/triclinic/dump.8Apr24.bcc.orthog.g++.4 b/examples/triclinic/dump.8Apr24.bcc.orthog.g++.4 new file mode 100644 index 0000000000..3023d4f393 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.bcc.orthog.g++.4 @@ -0,0 +1,11 @@ +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 diff --git a/examples/triclinic/dump.8Apr24.bcc.primitive.g++.1 b/examples/triclinic/dump.8Apr24.bcc.primitive.g++.1 new file mode 100644 index 0000000000..f987a77a35 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.bcc.primitive.g++.1 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.bcc.primitive.g++.4 b/examples/triclinic/dump.8Apr24.bcc.primitive.g++.4 new file mode 100644 index 0000000000..f987a77a35 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.bcc.primitive.g++.4 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.fcc.orthog.g++.1 b/examples/triclinic/dump.8Apr24.fcc.orthog.g++.1 new file mode 100644 index 0000000000..9f5f64f547 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.fcc.orthog.g++.1 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.fcc.orthog.g++.4 b/examples/triclinic/dump.8Apr24.fcc.orthog.g++.4 new file mode 100644 index 0000000000..0952b45b15 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.fcc.orthog.g++.4 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.fcc.primitive.g++.1 b/examples/triclinic/dump.8Apr24.fcc.primitive.g++.1 new file mode 100644 index 0000000000..7ec2c11e1b --- /dev/null +++ b/examples/triclinic/dump.8Apr24.fcc.primitive.g++.1 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.fcc.primitive.g++.4 b/examples/triclinic/dump.8Apr24.fcc.primitive.g++.4 new file mode 100644 index 0000000000..7ec2c11e1b --- /dev/null +++ b/examples/triclinic/dump.8Apr24.fcc.primitive.g++.4 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.general.g++.1 b/examples/triclinic/dump.8Apr24.general.g++.1 new file mode 100644 index 0000000000..4e7a7d08e0 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.general.g++.1 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.general.g++.4 b/examples/triclinic/dump.8Apr24.general.g++.4 new file mode 100644 index 0000000000..4e7a7d08e0 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.general.g++.4 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.hex.orthog.g++.1 b/examples/triclinic/dump.8Apr24.hex.orthog.g++.1 new file mode 100644 index 0000000000..498573a753 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.hex.orthog.g++.1 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.hex.orthog.g++.4 b/examples/triclinic/dump.8Apr24.hex.orthog.g++.4 new file mode 100644 index 0000000000..498573a753 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.hex.orthog.g++.4 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.hex.primitive.g++.1 b/examples/triclinic/dump.8Apr24.hex.primitive.g++.1 new file mode 100644 index 0000000000..e4e1e88430 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.hex.primitive.g++.1 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.hex.primitive.g++.4 b/examples/triclinic/dump.8Apr24.hex.primitive.g++.4 new file mode 100644 index 0000000000..e4e1e88430 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.hex.primitive.g++.4 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.sq2.orthog.g++.1 b/examples/triclinic/dump.8Apr24.sq2.orthog.g++.1 new file mode 100644 index 0000000000..9735deffb2 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.sq2.orthog.g++.1 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.sq2.orthog.g++.4 b/examples/triclinic/dump.8Apr24.sq2.orthog.g++.4 new file mode 100644 index 0000000000..9735deffb2 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.sq2.orthog.g++.4 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.sq2.primitive.g++.1 b/examples/triclinic/dump.8Apr24.sq2.primitive.g++.1 new file mode 100644 index 0000000000..8f8487e237 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.sq2.primitive.g++.1 @@ -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 diff --git a/examples/triclinic/dump.8Apr24.sq2.primitive.g++.4 b/examples/triclinic/dump.8Apr24.sq2.primitive.g++.4 new file mode 100644 index 0000000000..8f8487e237 --- /dev/null +++ b/examples/triclinic/dump.8Apr24.sq2.primitive.g++.4 @@ -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 diff --git a/examples/triclinic/in.bcc.orthog b/examples/triclinic/in.bcc.orthog new file mode 100644 index 0000000000..b25241c700 --- /dev/null +++ b/examples/triclinic/in.bcc.orthog @@ -0,0 +1,23 @@ +# 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 diff --git a/examples/triclinic/in.bcc.primitive b/examples/triclinic/in.bcc.primitive new file mode 100644 index 0000000000..2c1a1f9b6f --- /dev/null +++ b/examples/triclinic/in.bcc.primitive @@ -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 diff --git a/examples/triclinic/in.data.general b/examples/triclinic/in.data.general new file mode 100644 index 0000000000..8e3d7bc287 --- /dev/null +++ b/examples/triclinic/in.data.general @@ -0,0 +1,21 @@ +# 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 diff --git a/examples/triclinic/in.fcc.orthog b/examples/triclinic/in.fcc.orthog new file mode 100644 index 0000000000..a33b6c4a81 --- /dev/null +++ b/examples/triclinic/in.fcc.orthog @@ -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 diff --git a/examples/triclinic/in.fcc.primitive b/examples/triclinic/in.fcc.primitive new file mode 100644 index 0000000000..2836d39eea --- /dev/null +++ b/examples/triclinic/in.fcc.primitive @@ -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 diff --git a/examples/triclinic/in.hex.orthog b/examples/triclinic/in.hex.orthog new file mode 100644 index 0000000000..41d70916d1 --- /dev/null +++ b/examples/triclinic/in.hex.orthog @@ -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 diff --git a/examples/triclinic/in.hex.primitive b/examples/triclinic/in.hex.primitive new file mode 100644 index 0000000000..f76ccbbdf2 --- /dev/null +++ b/examples/triclinic/in.hex.primitive @@ -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 diff --git a/examples/triclinic/in.sq2.orthog b/examples/triclinic/in.sq2.orthog new file mode 100644 index 0000000000..366703a6ee --- /dev/null +++ b/examples/triclinic/in.sq2.orthog @@ -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 diff --git a/examples/triclinic/in.sq2.primitive b/examples/triclinic/in.sq2.primitive new file mode 100644 index 0000000000..5333fd2b99 --- /dev/null +++ b/examples/triclinic/in.sq2.primitive @@ -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 diff --git a/examples/triclinic/log.8Apr24.bcc.orthog.g++.1 b/examples/triclinic/log.8Apr24.bcc.orthog.g++.1 new file mode 100644 index 0000000000..72bbc4505c --- /dev/null +++ b/examples/triclinic/log.8Apr24.bcc.orthog.g++.1 @@ -0,0 +1,74 @@ +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 diff --git a/examples/triclinic/log.8Apr24.bcc.orthog.g++.4 b/examples/triclinic/log.8Apr24.bcc.orthog.g++.4 new file mode 100644 index 0000000000..389d66f413 --- /dev/null +++ b/examples/triclinic/log.8Apr24.bcc.orthog.g++.4 @@ -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 diff --git a/examples/triclinic/log.8Apr24.bcc.primitive.g++.1 b/examples/triclinic/log.8Apr24.bcc.primitive.g++.1 new file mode 100644 index 0000000000..d1c8cca311 --- /dev/null +++ b/examples/triclinic/log.8Apr24.bcc.primitive.g++.1 @@ -0,0 +1,76 @@ +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 diff --git a/examples/triclinic/log.8Apr24.bcc.primitive.g++.4 b/examples/triclinic/log.8Apr24.bcc.primitive.g++.4 new file mode 100644 index 0000000000..f8e979976f --- /dev/null +++ b/examples/triclinic/log.8Apr24.bcc.primitive.g++.4 @@ -0,0 +1,77 @@ +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 diff --git a/examples/triclinic/log.8Apr24.data.general.g++.1 b/examples/triclinic/log.8Apr24.data.general.g++.1 new file mode 100644 index 0000000000..3874a8c77e --- /dev/null +++ b/examples/triclinic/log.8Apr24.data.general.g++.1 @@ -0,0 +1,73 @@ +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 diff --git a/examples/triclinic/log.8Apr24.data.general.g++.4 b/examples/triclinic/log.8Apr24.data.general.g++.4 new file mode 100644 index 0000000000..f03d1ffb58 --- /dev/null +++ b/examples/triclinic/log.8Apr24.data.general.g++.4 @@ -0,0 +1,74 @@ +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 diff --git a/examples/triclinic/log.8Apr24.fcc.orthog.g++.1 b/examples/triclinic/log.8Apr24.fcc.orthog.g++.1 new file mode 100644 index 0000000000..fc608c042a --- /dev/null +++ b/examples/triclinic/log.8Apr24.fcc.orthog.g++.1 @@ -0,0 +1,74 @@ +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 diff --git a/examples/triclinic/log.8Apr24.fcc.orthog.g++.4 b/examples/triclinic/log.8Apr24.fcc.orthog.g++.4 new file mode 100644 index 0000000000..f5464d238d --- /dev/null +++ b/examples/triclinic/log.8Apr24.fcc.orthog.g++.4 @@ -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 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 diff --git a/examples/triclinic/log.8Apr24.fcc.primitive.g++.1 b/examples/triclinic/log.8Apr24.fcc.primitive.g++.1 new file mode 100644 index 0000000000..21fccdca1f --- /dev/null +++ b/examples/triclinic/log.8Apr24.fcc.primitive.g++.1 @@ -0,0 +1,76 @@ +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 diff --git a/examples/triclinic/log.8Apr24.fcc.primitive.g++.4 b/examples/triclinic/log.8Apr24.fcc.primitive.g++.4 new file mode 100644 index 0000000000..651da16e79 --- /dev/null +++ b/examples/triclinic/log.8Apr24.fcc.primitive.g++.4 @@ -0,0 +1,77 @@ +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 diff --git a/examples/triclinic/log.8Apr24.hex.orthog.g++.1 b/examples/triclinic/log.8Apr24.hex.orthog.g++.1 new file mode 100644 index 0000000000..001f2300e4 --- /dev/null +++ b/examples/triclinic/log.8Apr24.hex.orthog.g++.1 @@ -0,0 +1,76 @@ +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 diff --git a/examples/triclinic/log.8Apr24.hex.orthog.g++.4 b/examples/triclinic/log.8Apr24.hex.orthog.g++.4 new file mode 100644 index 0000000000..880d532957 --- /dev/null +++ b/examples/triclinic/log.8Apr24.hex.orthog.g++.4 @@ -0,0 +1,77 @@ +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 diff --git a/examples/triclinic/log.8Apr24.hex.primitive.g++.1 b/examples/triclinic/log.8Apr24.hex.primitive.g++.1 new file mode 100644 index 0000000000..71f3fc6d13 --- /dev/null +++ b/examples/triclinic/log.8Apr24.hex.primitive.g++.1 @@ -0,0 +1,78 @@ +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 diff --git a/examples/triclinic/log.8Apr24.hex.primitive.g++.4 b/examples/triclinic/log.8Apr24.hex.primitive.g++.4 new file mode 100644 index 0000000000..b7703b2678 --- /dev/null +++ b/examples/triclinic/log.8Apr24.hex.primitive.g++.4 @@ -0,0 +1,79 @@ +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 diff --git a/examples/triclinic/log.8Apr24.sq2.orthog.g++.1 b/examples/triclinic/log.8Apr24.sq2.orthog.g++.1 new file mode 100644 index 0000000000..bae7c7eae1 --- /dev/null +++ b/examples/triclinic/log.8Apr24.sq2.orthog.g++.1 @@ -0,0 +1,76 @@ +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 diff --git a/examples/triclinic/log.8Apr24.sq2.orthog.g++.4 b/examples/triclinic/log.8Apr24.sq2.orthog.g++.4 new file mode 100644 index 0000000000..c54078ae97 --- /dev/null +++ b/examples/triclinic/log.8Apr24.sq2.orthog.g++.4 @@ -0,0 +1,77 @@ +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 diff --git a/examples/triclinic/log.8Apr24.sq2.primitive.g++.1 b/examples/triclinic/log.8Apr24.sq2.primitive.g++.1 new file mode 100644 index 0000000000..07195085ae --- /dev/null +++ b/examples/triclinic/log.8Apr24.sq2.primitive.g++.1 @@ -0,0 +1,77 @@ +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 diff --git a/examples/triclinic/log.8Apr24.sq2.primitive.g++.4 b/examples/triclinic/log.8Apr24.sq2.primitive.g++.4 new file mode 100644 index 0000000000..1f2c758d65 --- /dev/null +++ b/examples/triclinic/log.8Apr24.sq2.primitive.g++.4 @@ -0,0 +1,78 @@ +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