rename fix pimd to fix pimd/nvt (with backward compatibility)

doc/src/Commands_fix.rst

@@ -168,7 +168,7 @@ OPT.
    * :doc:`pafi <fix_pafi>`
    * :doc:`pair <fix_pair>`
    * :doc:`phonon <fix_phonon>`
-   * :doc:`pimd <fix_pimd>`
+   * :doc:`pimd/nvt <fix_pimd>`
    * :doc:`planeforce <fix_planeforce>`
    * :doc:`plumed <fix_plumed>`
    * :doc:`poems <fix_poems>`

doc/src/fix.rst

@@ -320,7 +320,7 @@ 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 <fix_pimd>` - Feynman path integral molecular dynamics
+* :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/src/fix_pimd.rst

@@ -1,6 +1,6 @@
-.. index:: fix pimd
+.. index:: fix pimd/nvt
 
-fix pimd command
+fix pimd/nvt command
 ================
 
 Syntax
@@ -8,10 +8,10 @@ Syntax
 
 .. parsed-literal::
 
-   fix ID group-ID pimd keyword value ...
+   fix ID group-ID pimd/nvt keyword value ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
-* pimd = style name of this fix command
+* pimd/nvt = style name of this fix command
 * zero or more keyword/value pairs may be appended
 * keyword = *method* or *fmass* or *sp* or *temp* or *nhc*
 
@@ -28,11 +28,15 @@ Examples
 
 .. code-block:: LAMMPS
 
-   fix 1 all pimd method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4
+   fix 1 all pimd/nvt method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4
 
 Description
 """""""""""
 
+.. versionchanged:: TBD
+
+Fix pimd was renamed to fix pimd/nvt.
+
 This command performs quantum molecular dynamics simulations based on
 the Feynman path integral to include effects of tunneling and
 zero-point motion.  In this formalism, the isomorphism of a quantum
@@ -67,7 +71,7 @@ number of NH thermostats would be 3 x N x P x Nc.
 
 .. note::
 
-   This fix implements a complete velocity-verlet integrator
+   Fix pimd/nvt implements a complete velocity-verlet integrator
    combined with NH massive chain thermostat, so no other time
    integration fix should be used.
 
@@ -76,31 +80,33 @@ value of *pimd* is standard PIMD.  A value of *nmpimd* is for
 normal-mode PIMD.  A value of *cmd* is for centroid molecular dynamics
 (CMD).  The difference between the styles is as follows.
 
-In standard PIMD, the value used for a bead's fictitious mass is
+   In standard PIMD, the value used for a bead's fictitious mass is
-arbitrary.  A common choice is to use Mi = m/P, which results in the
+   arbitrary.  A common choice is to use Mi = m/P, which results in the
-mass of the entire ring-polymer being equal to the real quantum
+   mass of the entire ring-polymer being equal to the real quantum
-particle.  But it can be difficult to efficiently integrate the
+   particle.  But it can be difficult to efficiently integrate the
-equations of motion for the stiff harmonic interactions in the ring
+   equations of motion for the stiff harmonic interactions in the ring
-polymers.
+   polymers.
 
-A useful way to resolve this issue is to integrate the equations of
+   A useful way to resolve this issue is to integrate the equations of
-motion in a normal mode representation, using Normal Mode
+   motion in a normal mode representation, using Normal Mode
-Path-Integral Molecular Dynamics (NMPIMD) :ref:`(Cao1) <Cao1>`.  In NMPIMD,
+   Path-Integral Molecular Dynamics (NMPIMD) :ref:`(Cao1) <Cao1>`.  In
-the NH chains are attached to each normal mode of the ring-polymer and
+   NMPIMD, the NH chains are attached to each normal mode of the
-the fictitious mass of each mode is chosen as Mk = the eigenvalue of
+   ring-polymer and the fictitious mass of each mode is chosen as Mk =
-the Kth normal mode for k > 0. The k = 0 mode, referred to as the
+   the eigenvalue of the Kth normal mode for k > 0. The k = 0 mode,
-zero-frequency mode or centroid, corresponds to overall translation of
+   referred to as the zero-frequency mode or centroid, corresponds to
-the ring-polymer and is assigned the mass of the real particle.
+   overall translation of the ring-polymer and is assigned the mass of
+   the real particle.
 
-Motion of the centroid can be effectively uncoupled from the other
+   Motion of the centroid can be effectively uncoupled from the other
-normal modes by scaling the fictitious masses to achieve a partial
+   normal modes by scaling the fictitious masses to achieve a partial
-adiabatic separation.  This is called a Centroid Molecular Dynamics
+   adiabatic separation.  This is called a Centroid Molecular Dynamics
-(CMD) approximation :ref:`(Cao2) <Cao2>`.  The time-evolution (and resulting
+   (CMD) approximation :ref:`(Cao2) <Cao2>`.  The time-evolution (and
-dynamics) of the quantum particles can be used to obtain centroid time
+   resulting dynamics) of the quantum particles can be used to obtain
-correlation functions, which can be further used to obtain the true
+   centroid time correlation functions, which can be further used to
-quantum correlation function for the original system.  The CMD method
+   obtain the true quantum correlation function for the original system.
-also uses normal modes to evolve the system, except only the k > 0
+   The CMD method also uses normal modes to evolve the system, except
-modes are thermostatted, not the centroid degrees of freedom.
+   only the k > 0 modes are thermostatted, not the centroid degrees of
+   freedom.
 
 The keyword *fmass* sets a further scaling factor for the fictitious
 masses of beads, which can be used for the Partial Adiabatic CMD
@@ -152,47 +158,47 @@ related tasks for each of the partitions, e.g.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This fix writes the state of the Nose/Hoover thermostat over all
+Fix pimd/nvt writes the state of the Nose/Hoover thermostat over all
 quasi-beads to :doc:`binary restart files <restart>`.  See the
 :doc:`read_restart <read_restart>` command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
 operation of the fix continues in an uninterrupted fashion.
 
 None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+are relevant to fix pimd/nvt.
 
-This fix computes a global 3-vector, which can be accessed by various
+Fix pimd/nvt computes a global 3-vector, which can be accessed by
-:doc:`output commands <Howto_output>`.  The three quantities in the
+various :doc:`output commands <Howto_output>`.  The three quantities in
-global vector are
+the global vector are:
 
-#. the total spring energy of the quasi-beads,
+   #. the total spring energy of the quasi-beads,
-#. the current temperature of the classical system of ring polymers,
+   #. the current temperature of the classical system of ring polymers,
-#. the current value of the scalar virial estimator for the kinetic
+   #. the current value of the scalar virial estimator for the kinetic
-   energy of the quantum system :ref:`(Herman) <Herman>`.
+      energy of the quantum system :ref:`(Herman) <Herman>`.
 
-The vector values calculated by this fix are "extensive", except for the
+The vector values calculated by fix pimd/nvt are "extensive", except for the
 temperature, which is "intensive".
 
-No parameter of this fix can be used with the *start/stop* keywords of
+No parameter of fix pimd/nvt can be used with the *start/stop* keywords
-the :doc:`run <run>` command.  This fix is not invoked during
+of the :doc:`run <run>` command.  Fix pimd/nvt is not invoked during
 :doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
 
-This fix is part of the REPLICA package.  It is only enabled if
+This fix is part of the REPLICA package.  It is only enabled if LAMMPS
-LAMMPS was built with that package.  See the
+was built with that package.  See the :doc:`Build package
-:doc:`Build package <Build_package>` page for more info.
+<Build_package>` page for more info.
 
-Fix pid cannot be used with :doc:`lj units <units>`.
+Fix pimd/nvt cannot be used with :doc:`lj units <units>`.
 
 A PIMD simulation can be initialized with a single data file read via
 the :doc:`read_data <read_data>` command.  However, this means all
 quasi-beads in a ring polymer will have identical positions and
-velocities, resulting in identical trajectories for all quasi-beads.
+velocities, resulting in identical trajectories for all quasi-beads.  To
-To avoid this, users can simply initialize velocities with different
+avoid this, users can simply initialize velocities with different random
-random number seeds assigned to each partition, as defined by the
+number seeds assigned to each partition, as defined by the uloop
-uloop variable, e.g.
+variable, e.g.
 
 .. code-block:: LAMMPS
 
@@ -201,8 +207,8 @@ uloop variable, e.g.
 Default
 """""""
 
-The keyword defaults are method = pimd, fmass = 1.0, sp = 1.0, temp = 300.0,
+The keyword defaults for fix pimd/nvt are method = pimd, fmass = 1.0, sp
-and nhc = 2.
+= 1.0, temp = 300.0, and nhc = 2.
 
 ----------
 

doc/utils/check-styles.py

@@ -256,7 +256,7 @@ for command_type, entries in index.items():
 print("Total number of style index entries:", total_index)
 
 skip_angle = ('sdk')
-skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species')
+skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species', 'pimd')
 skip_pair = ('meam/c','lj/sf','reax/c','lj/sdk','lj/sdk/coul/long','lj/sdk/coul/msm')
 skip_compute = ('pressure/cylinder')
 
@@ -286,7 +286,7 @@ if counter:
 counter = 0
 
 counter += check_style_index("compute", compute, index["compute"], skip=['pressure/cylinder'])
-counter += check_style_index("fix", fix, index["fix"], skip=['python','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species'])
+counter += check_style_index("fix", fix, index["fix"], skip=['python','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species','pimd'])
 counter += check_style_index("angle_style", angle, index["angle_style"], skip=['sdk'])
 counter += check_style_index("bond_style", bond, index["bond_style"])
 counter += check_style_index("dihedral_style", dihedral, index["dihedral_style"])

examples/PACKAGES/pimd/para-h2/in.scp

@@ -17,7 +17,7 @@ timestep        0.001
 
 velocity all create 1.0 1985 rot yes dist gaussian
 
-fix 1 all pimd method nmpimd fmass 1.0 temp 25.0 nhc 4
+fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4
 
 thermo_style    custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
 thermo_modify   colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial

examples/PACKAGES/pimd/prot-hairpin/in.scp

@@ -17,7 +17,7 @@ read_data system.data
 #read_restart    system_${ibead}.rest1
 special_bonds   charmm
 
-fix 1 all pimd method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
+fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
 
 thermo          10
 thermo_style    custom step temp pe etotal f_1[1] f_1[2] f_1[3]

src/.gitignore

@@ -1533,6 +1533,8 @@
 /fix_mol_swap.h
 /fix_pimd.cpp
 /fix_pimd.h
+/fix_pimd_nvt.cpp
+/fix_pimd_nvt.h
 /fix_qbmsst.cpp
 /fix_qbmsst.h
 /fix_qtb.cpp

src/Purge.list

@@ -51,6 +51,9 @@ lmpinstalledpkgs.h
 lmpgitversion.h
 mliap_model_python_couple.cpp
 mliap_model_python_couple.h
+# renamed on 23 February 2023
+fix_pimd.cpp
+fix_pimd.h
 # removed on 20 January 2023
 atom_vec_mesont.cpp
 atom_vec_mesont.h

src/REPLICA/fix_pimd_nvt.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Package      FixPIMD
+   Package      FixPIMDNVT
    Purpose      Quantum Path Integral Algorithm for Quantum Chemistry
    Copyright    Voth Group @ University of Chicago
    Authors      Chris Knight & Yuxing Peng (yuxing at uchicago.edu)
@@ -21,7 +21,7 @@
    Version      1.0
 ------------------------------------------------------------------------- */
 
-#include "fix_pimd.h"
+#include "fix_pimd_nvt.h"
 
 #include "atom.h"
 #include "comm.h"
@@ -44,7 +44,7 @@ enum { PIMD, NMPIMD, CMD };
 
 /* ---------------------------------------------------------------------- */
 
-FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
+FixPIMDNVT::FixPIMDNVT(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   max_nsend = 0;
   tag_send = nullptr;
@@ -85,27 +85,27 @@ FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
       else if (strcmp(arg[i + 1], "cmd") == 0)
         method = CMD;
       else
-        error->universe_all(FLERR, fmt::format("Unknown method parameter {} for fix pimd",
+        error->universe_all(
-                                               arg[i + 1]));
+            FLERR, fmt::format("Unknown method parameter {} for fix pimd/nvt", arg[i + 1]));
     } else if (strcmp(arg[i], "fmass") == 0) {
       fmass = utils::numeric(FLERR, arg[i + 1], false, lmp);
       if ((fmass < 0.0) || (fmass > np))
-        error->universe_all(FLERR, fmt::format("Invalid fmass value {} for fix pimd", fmass));
+        error->universe_all(FLERR, fmt::format("Invalid fmass value {} for fix pimd/nvt", fmass));
     } else if (strcmp(arg[i], "sp") == 0) {
       sp = utils::numeric(FLERR, arg[i + 1], false, lmp);
-      if (sp < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd");
+      if (sp < 0.0) error->universe_all(FLERR, "Invalid sp value for fix pimd/nvt");
     } else if (strcmp(arg[i], "temp") == 0) {
       nhc_temp = utils::numeric(FLERR, arg[i + 1], false, lmp);
-      if (nhc_temp < 0.0) error->universe_all(FLERR, "Invalid temp value for fix pimd");
+      if (nhc_temp < 0.0) error->universe_all(FLERR, "Invalid temp value for fix pimd/nvt");
     } else if (strcmp(arg[i], "nhc") == 0) {
       nhc_nchain = utils::inumeric(FLERR, arg[i + 1], false, lmp);
-      if (nhc_nchain < 2) error->universe_all(FLERR, "Invalid nhc value for fix pimd");
+      if (nhc_nchain < 2) error->universe_all(FLERR, "Invalid nhc value for fix pimd/nvt");
     } else
-      error->universe_all(FLERR, fmt::format("Unknown keyword {} for fix pimd", arg[i]));
+      error->universe_all(FLERR, fmt::format("Unknown keyword {} for fix pimd/nvt", arg[i]));
   }
 
   if (strcmp(update->unit_style, "lj") == 0)
-    error->all(FLERR, "Fix pimd does not support lj units");
+    error->all(FLERR, "Fix pimd/nvt does not support lj units");
 
   /* Initiation */
 
@@ -138,7 +138,7 @@ FixPIMD::FixPIMD(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
 /* ---------------------------------------------------------------------- */
 
-FixPIMD::~FixPIMD()
+FixPIMDNVT::~FixPIMDNVT()
 {
   delete[] mass;
   atom->delete_callback(id, Atom::GROW);
@@ -170,7 +170,7 @@ FixPIMD::~FixPIMD()
 
 /* ---------------------------------------------------------------------- */
 
-int FixPIMD::setmask()
+int FixPIMDNVT::setmask()
 {
   int mask = 0;
   mask |= POST_FORCE;
@@ -181,13 +181,13 @@ int FixPIMD::setmask()
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::init()
+void FixPIMDNVT::init()
 {
   if (atom->map_style == Atom::MAP_NONE)
-    error->all(FLERR, "Fix pimd requires an atom map, see atom_modify");
+    error->universe_all(FLERR, "Fix pimd/nvt requires an atom map, see atom_modify");
 
   if (universe->me == 0 && universe->uscreen)
-    fprintf(universe->uscreen, "Fix pimd initializing Path-Integral ...\n");
+    fprintf(universe->uscreen, "Fix pimd/nvt initializing Path-Integral ...\n");
 
   // prepare the constants
 
@@ -222,7 +222,7 @@ void FixPIMD::init()
   fbond = -_fbond * force->mvv2e;
 
   if (universe->me == 0)
-    printf("Fix pimd -P/(beta^2 * hbar^2) = %20.7lE (kcal/mol/A^2)\n\n", fbond);
+    utils::logmesg(lmp, "Fix pimd/nvt -P/(beta^2 * hbar^2) = {:20.7e} (kcal/mol/A^2)\n\n", fbond);
 
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
@@ -241,7 +241,7 @@ void FixPIMD::init()
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::setup(int vflag)
+void FixPIMDNVT::setup(int vflag)
 {
   if (universe->me == 0 && universe->uscreen)
     fprintf(universe->uscreen, "Setting up Path-Integral ...\n");
@@ -251,7 +251,7 @@ void FixPIMD::setup(int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::initial_integrate(int /*vflag*/)
+void FixPIMDNVT::initial_integrate(int /*vflag*/)
 {
   nhc_update_v();
   nhc_update_x();
@@ -259,14 +259,14 @@ void FixPIMD::initial_integrate(int /*vflag*/)
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::final_integrate()
+void FixPIMDNVT::final_integrate()
 {
   nhc_update_v();
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::post_force(int /*flag*/)
+void FixPIMDNVT::post_force(int /*flag*/)
 {
   for (int i = 0; i < atom->nlocal; i++)
     for (int j = 0; j < 3; j++) atom->f[i][j] /= np;
@@ -293,7 +293,7 @@ void FixPIMD::post_force(int /*flag*/)
    Nose-Hoover Chains
 ------------------------------------------------------------------------- */
 
-void FixPIMD::nhc_init()
+void FixPIMDNVT::nhc_init()
 {
   double tau = 1.0 / omega_np;
   double KT = force->boltz * nhc_temp;
@@ -309,7 +309,7 @@ void FixPIMD::nhc_init()
       nhc_eta_dotdot[i][ichain] = 0.0;
       nhc_eta_mass[i][ichain] = mass0;
       if ((method == CMD || method == NMPIMD) && universe->iworld == 0)
-        ; // do nothing
+        ;    // do nothing
       else
         nhc_eta_mass[i][ichain] *= fmass;
     }
@@ -334,7 +334,7 @@ void FixPIMD::nhc_init()
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::nhc_update_x()
+void FixPIMDNVT::nhc_update_x()
 {
   int n = atom->nlocal;
   double **x = atom->x;
@@ -359,7 +359,7 @@ void FixPIMD::nhc_update_x()
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::nhc_update_v()
+void FixPIMDNVT::nhc_update_v()
 {
   int n = atom->nlocal;
   int *type = atom->type;
@@ -447,14 +447,14 @@ void FixPIMD::nhc_update_v()
    Normal Mode PIMD
 ------------------------------------------------------------------------- */
 
-void FixPIMD::nmpimd_init()
+void FixPIMDNVT::nmpimd_init()
 {
   memory->create(M_x2xp, np, np, "fix_feynman:M_x2xp");
   memory->create(M_xp2x, np, np, "fix_feynman:M_xp2x");
   memory->create(M_f2fp, np, np, "fix_feynman:M_f2fp");
   memory->create(M_fp2f, np, np, "fix_feynman:M_fp2f");
 
-  lam = (double *) memory->smalloc(sizeof(double) * np, "FixPIMD::lam");
+  lam = (double *) memory->smalloc(sizeof(double) * np, "pimd_nvt:lam");
 
   // Set up  eigenvalues
 
@@ -505,7 +505,7 @@ void FixPIMD::nmpimd_init()
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::nmpimd_fill(double **ptr)
+void FixPIMDNVT::nmpimd_fill(double **ptr)
 {
   comm_ptr = ptr;
   comm->forward_comm(this);
@@ -513,7 +513,7 @@ void FixPIMD::nmpimd_fill(double **ptr)
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::nmpimd_transform(double **src, double **des, double *vector)
+void FixPIMDNVT::nmpimd_transform(double **src, double **des, double *vector)
 {
   int n = atom->nlocal;
   int m = 0;
@@ -528,7 +528,7 @@ void FixPIMD::nmpimd_transform(double **src, double **des, double *vector)
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::spring_force()
+void FixPIMDNVT::spring_force()
 {
   spring_energy = 0.0;
 
@@ -576,7 +576,7 @@ void FixPIMD::spring_force()
    Comm operations
 ------------------------------------------------------------------------- */
 
-void FixPIMD::comm_init()
+void FixPIMDNVT::comm_init()
 {
   if (size_plan) {
     delete[] plan_send;
@@ -634,17 +634,17 @@ void FixPIMD::comm_init()
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::comm_exec(double **ptr)
+void FixPIMDNVT::comm_exec(double **ptr)
 {
   int nlocal = atom->nlocal;
 
   if (nlocal > max_nlocal) {
     max_nlocal = nlocal + 200;
     int size = sizeof(double) * max_nlocal * 3;
-    buf_recv = (double *) memory->srealloc(buf_recv, size, "FixPIMD:x_recv");
+    buf_recv = (double *) memory->srealloc(buf_recv, size, "FixPIMDNVT:x_recv");
 
     for (int i = 0; i < np; i++)
-      buf_beads[i] = (double *) memory->srealloc(buf_beads[i], size, "FixPIMD:x_beads[i]");
+      buf_beads[i] = (double *) memory->srealloc(buf_beads[i], size, "FixPIMDNVT:x_beads[i]");
   }
 
   // copy local positions
@@ -666,9 +666,9 @@ void FixPIMD::comm_exec(double **ptr)
     if (nsend > max_nsend) {
       max_nsend = nsend + 200;
       tag_send =
-          (tagint *) memory->srealloc(tag_send, sizeof(tagint) * max_nsend, "FixPIMD:tag_send");
+          (tagint *) memory->srealloc(tag_send, sizeof(tagint) * max_nsend, "FixPIMDNVT:tag_send");
-      buf_send =
+      buf_send = (double *) memory->srealloc(buf_send, sizeof(double) * max_nsend * 3,
-          (double *) memory->srealloc(buf_send, sizeof(double) * max_nsend * 3, "FixPIMD:x_send");
+                                             "FixPIMDNVT:x_send");
     }
 
     // send tags
@@ -709,7 +709,7 @@ void FixPIMD::comm_exec(double **ptr)
 
 /* ---------------------------------------------------------------------- */
 
-int FixPIMD::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
+int FixPIMDNVT::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
 {
   int i, j, m;
 
@@ -727,7 +727,7 @@ int FixPIMD::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::unpack_forward_comm(int n, int first, double *buf)
+void FixPIMDNVT::unpack_forward_comm(int n, int first, double *buf)
 {
   int i, m, last;
 
@@ -744,28 +744,28 @@ void FixPIMD::unpack_forward_comm(int n, int first, double *buf)
    Memory operations
 ------------------------------------------------------------------------- */
 
-double FixPIMD::memory_usage()
+double FixPIMDNVT::memory_usage()
 {
   return (double) atom->nmax * size_peratom_cols * sizeof(double);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::grow_arrays(int nmax)
+void FixPIMDNVT::grow_arrays(int nmax)
 {
   if (nmax == 0) return;
   int count = nmax * 3;
 
-  memory->grow(array_atom, nmax, size_peratom_cols, "FixPIMD::array_atom");
+  memory->grow(array_atom, nmax, size_peratom_cols, "pimd_nvt:array_atom");
-  memory->grow(nhc_eta, count, nhc_nchain, "FixPIMD::nh_eta");
+  memory->grow(nhc_eta, count, nhc_nchain, "pimd_nvt:nh_eta");
-  memory->grow(nhc_eta_dot, count, nhc_nchain + 1, "FixPIMD::nh_eta_dot");
+  memory->grow(nhc_eta_dot, count, nhc_nchain + 1, "pimd_nvt:nh_eta_dot");
-  memory->grow(nhc_eta_dotdot, count, nhc_nchain, "FixPIMD::nh_eta_dotdot");
+  memory->grow(nhc_eta_dotdot, count, nhc_nchain, "pimd_nvt:nh_eta_dotdot");
-  memory->grow(nhc_eta_mass, count, nhc_nchain, "FixPIMD::nh_eta_mass");
+  memory->grow(nhc_eta_mass, count, nhc_nchain, "pimd_nvt:nh_eta_mass");
 }
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::copy_arrays(int i, int j, int /*delflag*/)
+void FixPIMDNVT::copy_arrays(int i, int j, int /*delflag*/)
 {
   int i_pos = i * 3;
   int j_pos = j * 3;
@@ -778,7 +778,7 @@ void FixPIMD::copy_arrays(int i, int j, int /*delflag*/)
 
 /* ---------------------------------------------------------------------- */
 
-int FixPIMD::pack_exchange(int i, double *buf)
+int FixPIMDNVT::pack_exchange(int i, double *buf)
 {
   int offset = 0;
   int pos = i * 3;
@@ -797,7 +797,7 @@ int FixPIMD::pack_exchange(int i, double *buf)
 
 /* ---------------------------------------------------------------------- */
 
-int FixPIMD::unpack_exchange(int nlocal, double *buf)
+int FixPIMDNVT::unpack_exchange(int nlocal, double *buf)
 {
   int offset = 0;
   int pos = nlocal * 3;
@@ -816,7 +816,7 @@ int FixPIMD::unpack_exchange(int nlocal, double *buf)
 
 /* ---------------------------------------------------------------------- */
 
-int FixPIMD::pack_restart(int i, double *buf)
+int FixPIMDNVT::pack_restart(int i, double *buf)
 {
   int offset = 0;
   int pos = i * 3;
@@ -837,7 +837,7 @@ int FixPIMD::pack_restart(int i, double *buf)
 
 /* ---------------------------------------------------------------------- */
 
-void FixPIMD::unpack_restart(int nlocal, int nth)
+void FixPIMDNVT::unpack_restart(int nlocal, int nth)
 {
   double **extra = atom->extra;
 
@@ -864,21 +864,21 @@ void FixPIMD::unpack_restart(int nlocal, int nth)
 
 /* ---------------------------------------------------------------------- */
 
-int FixPIMD::maxsize_restart()
+int FixPIMDNVT::maxsize_restart()
 {
   return size_peratom_cols + 1;
 }
 
 /* ---------------------------------------------------------------------- */
 
-int FixPIMD::size_restart(int /*nlocal*/)
+int FixPIMDNVT::size_restart(int /*nlocal*/)
 {
   return size_peratom_cols + 1;
 }
 
 /* ---------------------------------------------------------------------- */
 
-double FixPIMD::compute_vector(int n)
+double FixPIMDNVT::compute_vector(int n)
 {
   if (n == 0) { return spring_energy; }
   if (n == 1) { return t_sys; }

src/REPLICA/fix_pimd_nvt.h

@@ -13,21 +13,22 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(pimd,FixPIMD);
+FixStyle(pimd,FixPIMDNVT);
+FixStyle(pimd/nvt,FixPIMDNVT);
 // clang-format on
 #else
 
-#ifndef FIX_PIMD_H
+#ifndef FIX_PIMD_NVT_H
-#define FIX_PIMD_H
+#define FIX_PIMD_NVT_H
 
 #include "fix.h"
 
 namespace LAMMPS_NS {
 
-class FixPIMD : public Fix {
+class FixPIMDNVT : public Fix {
  public:
-  FixPIMD(class LAMMPS *, int, char **);
+  FixPIMDNVT(class LAMMPS *, int, char **);
-  ~FixPIMD() override;
+  ~FixPIMDNVT() override;
 
   int setmask() override;