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compute.h
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compute.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef LMP_COMPUTE_H
#define LMP_COMPUTE_H
#include "pointers.h"
namespace LAMMPS_NS {
class Compute : protected Pointers {
public:
char *id,*style;
int igroup,groupbit;
double scalar; // computed global scalar
double *vector; // computed global vector
double **array; // computed global array
double *vector_atom; // computed per-atom vector
double **array_atom; // computed per-atom array
double *vector_local; // computed local vector
double **array_local; // computed local array
int scalar_flag; // 0/1 if compute_scalar() function exists
int vector_flag; // 0/1 if compute_vector() function exists
int array_flag; // 0/1 if compute_array() function exists
int size_vector; // length of global vector
int size_array_rows; // rows in global array
int size_array_cols; // columns in global array
int peratom_flag; // 0/1 if compute_peratom() function exists
int size_peratom_cols; // 0 = vector, N = columns in peratom array
int local_flag; // 0/1 if compute_local() function exists
int size_local_rows; // rows in local vector or array
int size_local_cols; // 0 = vector, N = columns in local array
int extscalar; // 0/1 if global scalar is intensive/extensive
int extvector; // 0/1/-1 if global vector is all int/ext/extlist
int *extlist; // list of 0/1 int/ext for each vec component
int extarray; // 0/1 if global array is all intensive/extensive
int tempflag; // 1 if Compute can be used as temperature
// must have both compute_scalar, compute_vector
int pressflag; // 1 if Compute can be used as pressure (uses virial)
// must have both compute_scalar, compute_vector
int pressatomflag; // 1 if Compute calculates per-atom virial
int peflag; // 1 if Compute calculates PE (uses Force energies)
int peatomflag; // 1 if Compute calculates per-atom PE
int tempbias; // 0/1 if Compute temp includes self/extra bias
int timeflag; // 1 if Compute stores list of timesteps it's called on
int ntime; // # of entries in time list
int maxtime; // max # of entries time list can hold
bigint *tlist; // list of timesteps the Compute is called on
int invoked_flag; // non-zero if invoked or accessed this step, 0 if not
bigint invoked_scalar; // last timestep on which compute_scalar() was invoked
bigint invoked_vector; // ditto for compute_vector()
bigint invoked_array; // ditto for compute_array()
bigint invoked_peratom; // ditto for compute_peratom()
bigint invoked_local; // ditto for compute_local()
double dof; // degrees-of-freedom for temperature
int comm_forward; // size of forward communication (0 if none)
int comm_reverse; // size of reverse communication (0 if none)
unsigned int datamask;
unsigned int datamask_ext;
int cudable; // 1 if compute is CUDA-enabled
Compute(class LAMMPS *, int, char **);
virtual ~Compute();
void modify_params(int, char **);
void reset_extra_dof();
virtual void init() = 0;
virtual void init_list(int, class NeighList *) {}
virtual void setup() {}
virtual double compute_scalar() {return 0.0;}
virtual void compute_vector() {}
virtual void compute_array() {}
virtual void compute_peratom() {}
virtual void compute_local() {}
virtual int pack_comm(int, int *, double *, int, int *) {return 0;}
virtual void unpack_comm(int, int, double *) {}
virtual int pack_reverse_comm(int, int, double *) {return 0;}
virtual void unpack_reverse_comm(int, int *, double *) {}
virtual int dof_remove(int) {return 0;}
virtual void remove_bias(int, double *) {}
virtual void remove_bias_all() {}
virtual void restore_bias(int, double *) {}
virtual void restore_bias_all() {}
virtual void reset_extra_compute_fix(const char *);
void addstep(bigint);
int matchstep(bigint);
void clearstep();
virtual double memory_usage() {return 0.0;}
virtual int unsigned data_mask() {return datamask;}
virtual int unsigned data_mask_ext() {return datamask_ext;}
protected:
int extra_dof; // extra DOF for temperature computes
int dynamic; // recount atoms for temperature computes
int thermoflag; // 1 if include fix PE for PE computes
double vbias[3]; // stored velocity bias for one atom
double **vbiasall; // stored velocity bias for all atoms
int maxbias; // size of vbiasall array
int *molmap; // convert molecule ID to local index
int molecules_in_group(tagint &, tagint &);
inline int sbmask(int j) {
return j >> SBBITS & 3;
}
};
}
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute ID must be alphanumeric or underscore characters
Self-explanatory.
E: Could not find compute group ID
Self-explanatory.
E: Compute does not allow an extra compute or fix to be reset
This is an internal LAMMPS error. Please report it to the
developers.
W: Atom with molecule ID = 0 included in compute molecule group
The group used in a compute command that operates on moleclues
includes atoms with no molecule ID. This is probably not what you
want.
E: Too many molecules for compute
The limit is 2^31 = ~2 billion molecules.
W: One or more compute molecules has atoms not in group
The group used in a compute command that operates on moleclues does
not include all the atoms in some molecules. This is probably not
what you want.
*/

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