remove earlier USER-MDI files
This commit is contained in:
Steve Plimpton
@ -1,80 +0,0 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/ Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Taylor Barnes (MolSSI)
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MolSSI Driver Interface (MDI) support for LAMMPS
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------------------------------------------------------------------------- */
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#include "error.h"
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#include "fix_mdi_engine2.h"
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#include "mdi_engine2.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixMDIEngine2::FixMDIEngine2(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg != 3) error->all(FLERR, "Illegal fix mdi/engine command");
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}
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/* ---------------------------------------------------------------------- */
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int FixMDIEngine2::setmask()
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{
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int mask = 0;
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mask |= POST_INTEGRATE;
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mask |= POST_FORCE;
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mask |= MIN_PRE_FORCE;
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mask |= MIN_POST_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine2::min_setup(int vflag)
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{
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mdi_engine->engine_node("@FORCES");
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine2::post_integrate()
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{
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mdi_engine->engine_node("@COORDS");
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine2::min_pre_force(int vflag)
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{
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mdi_engine->engine_node("@COORDS");
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine2::min_post_force(int vflag)
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{
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mdi_engine->engine_node("@FORCES");
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}
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/* ---------------------------------------------------------------------- */
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void FixMDIEngine2::post_force(int vflag)
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{
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mdi_engine->engine_node("@FORCES");
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}
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@ -1,81 +0,0 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/ Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(mdi/engine2, FixMDIEngine2);
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// clang-format on
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#else
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#ifndef LMP_FIX_MDI_ENGINE2_H
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#define LMP_FIX_MDI_ENGINE2_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixMDIEngine2 : public Fix {
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public:
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class MDIEngine2 *mdi_engine;
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FixMDIEngine2(class LAMMPS *, int, char **);
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~FixMDIEngine2() {}
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int setmask();
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void init() {}
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void min_setup(int);
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void post_integrate();
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void post_force(int);
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void min_pre_force(int);
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void min_post_force(int);
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory.
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E: Potential energy ID for fix mdi does not exist
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Self-explanatory.
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E: Cannot use MDI command without atom IDs
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Self-explanatory.
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E: MDI command requires consecutive atom IDs
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Self-explanatory.
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E: Unable to connect to driver
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Self-explanatory.
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E: Unable to ... driver
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Self-explanatory.
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E: Unknown command from driver
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The driver sent a command that is not supported by the LAMMPS
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interface. In some cases this might be because a nonsensical
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command was sent (i.e. "SCF"). In other cases, the LAMMPS
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interface might benefit from being expanded.
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*/
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File diff suppressed because it is too large
Load Diff
@ -1,104 +0,0 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/ Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMMAND_CLASS
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// clang-format off
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CommandStyle(mdi/engine2, MDIEngine2);
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// clang-format on
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#else
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#ifndef LMP_MDI_ENGINE2_H
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#define LMP_MDI_ENGINE2_H
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#include "command.h"
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#include "mdi.h"
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namespace LAMMPS_NS {
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class MDIEngine2 : public Command {
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public:
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MDIEngine2(LAMMPS *lmp) : Command(lmp) {}
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virtual ~MDIEngine2() {}
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void command(int, char **);
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int execute_command(const char *command, MDI_Comm mdicomm);
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void engine_node(const char *node);
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private:
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int lmpunits; // REAL or METAL
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int root; // 1 for procs 0, otherwise 0
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int mode; // which mode engine is in (DEFAULT,MD,OPTG,etc)
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char *cmd;
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char *node_driver; // which node driver is at
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char *node_engine; // which node engine is at
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MDI_Comm mdicomm;
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class FixMDIEngine2 *mdi_fix;
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bool exit_flag;
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bool local_exit_flag;
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// command to be executed at the target node
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char *target_command;
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char *id_ke,*id_pe,*id_press;
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class Irregular *irregular;
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class Minimize *minimizer;
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class Compute *ke,*pe,*press;
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double *add_force;
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void mdi_commands();
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void mdi_md();
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void mdi_optg();
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void send_types();
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void send_labels();
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void send_masses();
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void receive_coordinates();
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void send_coordinates();
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void send_charges();
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void send_energy();
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void send_forces();
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void send_pe();
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void send_ke();
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void receive_forces(int);
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void send_cell();
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void receive_cell();
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void send_celldispl();
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void receive_celldispl();
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void exchange_forces();
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void single_command();
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void many_commands();
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void infile();
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void reset_box();
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void create_atoms();
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void send_pressure();
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void send_virial();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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*/
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