Add fix style pimd/langevin

doc/src/Commands_fix.rst

@@ -171,6 +171,7 @@ OPT.
    * :doc:`pafi <fix_pafi>`
    * :doc:`pair <fix_pair>`
    * :doc:`phonon <fix_phonon>`
+   * :doc:`pimd/langevin <fix_pimd>`
    * :doc:`pimd/nvt <fix_pimd>`
    * :doc:`planeforce <fix_planeforce>`
    * :doc:`plumed <fix_plumed>`

doc/src/fix.rst

@@ -323,7 +323,8 @@ accelerated styles exist.
 * :doc:`pafi <fix_pafi>` - constrained force averages on hyper-planes to compute free energies (PAFI)
 * :doc:`pair <fix_pair>` - access per-atom info from pair styles
 * :doc:`phonon <fix_phonon>` - calculate dynamical matrix from MD simulations
-* :doc:`pimd/nvt <fix_pimd>` - Feynman path integral molecular dynamics with Nose-Hoover thermostat
+* :doc:`pimd/langevin <fix_pimd>` - Feynman path-integral molecular dynamics with stochastic thermostat
+* :doc:`pimd/nvt <fix_pimd>` - Feynman path-integral molecular dynamics with Nose-Hoover thermostat
 * :doc:`planeforce <fix_planeforce>` - constrain atoms to move in a plane
 * :doc:`plumed <fix_plumed>` - wrapper on PLUMED free energy library
 * :doc:`poems <fix_poems>` - constrain clusters of atoms to move as coupled rigid bodies

doc/utils/sphinx-config/false_positives.txt

@@ -1621,6 +1621,7 @@ Izumi
 Izvekov
 izz
 Izz
+Jacobian
 Jacobsen
 Jadhao
 Jadhav
@@ -2027,6 +2028,7 @@ Marchetti
 Marchi
 Mariella
 Marinica
+Markland
 Marrink
 Marroquin
 Marsaglia
@@ -3595,6 +3597,7 @@ THz
 Tigran
 Tij
 Tildesley
+Timan
 timeI
 timespan
 timestamp
@@ -4090,4 +4093,5 @@ zu
 zx
 zy
 Zybin
+Zykova
 zz

examples/PACKAGES/pimd/lj/in.lmp

@@ -0,0 +1,28 @@
+variable ibead uloop 99 pad
+
+units metal
+atom_style atomic
+atom_modify map yes
+boundary p p p
+pair_style lj/cut 9.5251
+read_data data.metalnpt${ibead}
+
+pair_coeff    * * 0.00965188 3.4
+pair_modify shift yes
+
+mass 1 39.948
+
+timestep 0.001
+
+velocity all create 0.0 ${ibead}
+
+fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
+
+thermo_style custom step temp f_1[*] vol press
+thermo 100
+thermo_modify norm no format line "%d %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f %.16f"
+
+dump dcd all custom 100 ${ibead}.xyz id type xu yu zu vx vy vz ix iy iz fx fy fz
+dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f"
+
+run 1000

examples/PACKAGES/pimd/lj/run.sh

@@ -0,0 +1 @@
+mpirun -np 4 $LMP -in in.lmp -p 4x1 -log log -screen screen

examples/PACKAGES/pimd/lj_reduced_units/data.lj01

@@ -0,0 +1,219 @@
+LAMMPS data file via write_data, version 8 Feb 2023, timestep = 2000
+
+200 atoms
+1 atom types
+
+-3.4945130603740377 3.4945130603740377 xlo xhi
+-3.4945130603740377 3.4945130603740377 ylo yhi
+-3.4945130603740377 3.4945130603740377 zlo zhi
+
+Masses
+
+1 1
+
+Pair Coeffs # lj/cut
+
+1 1 1
+
+Atoms # atomic
+
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