Added code to USER-EWALD/N to do rms force error estimates for long-range LJ interactions. Code written by Stan Moore (BYU).

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7947 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-EWALDN/ewald_n.h

@@ -1,92 +1,95 @@
-/* ----------------------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-#ifdef KSPACE_CLASS
-
-KSpaceStyle(ewald/n,EwaldN)
-
-#else
-
-#ifndef LMP_EWALD_N_H
-#define LMP_EWALD_N_H
-
-#include "kspace.h"
-#include "math_complex.h"
-
-namespace LAMMPS_NS {
-
-#define EWALD_NORDER	6
-#define EWALD_NFUNCS	4
-#define EWALD_MAX_NSUMS	10
-#define EWALD_NSUMS	{1, 1, 7, 1}
-
-typedef struct cvector { complex x, y, z; } cvector;
-typedef struct hvector { double x, y, z; } hvector;
-typedef struct kvector { long x, y, z; } kvector;
-
-class EwaldN : public KSpace {
- public:
-  EwaldN(class LAMMPS *, int, char **);
-  ~EwaldN();
-  void init();
-  void setup();
-  void compute(int, int);
-  double memory_usage() {return bytes;}
-
- private:
-  double unit[6];
-  int function[EWALD_NFUNCS], first_output;
-
-  int nkvec, nkvec_max, nevec, nevec_max,
-      nbox, nfunctions, nsums, sums;
-  int peratom_allocate_flag;
-  int nmax;
-  double bytes;
-  double gsqmx,q2;
-  double *kenergy, energy_self[EWALD_NFUNCS];
-  double *kvirial, virial_self[EWALD_NFUNCS];
-  double **energy_self_peratom;
-  double **virial_self_peratom;
-  cvector *ekr_local;
-  hvector *hvec;
-  kvector *kvec;
-
-  double mumurd2e, dielectric, *B, volume;
-  struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS];
-  complex *cek_local, *cek_global;
- 
-  double rms(int, double, bigint, double);
-  void reallocate();
-  void allocate_peratom();
-  void reallocate_atoms();
-  void deallocate();
-  void deallocate_peratom();
-  void coefficients();
-  void init_coeffs();
-  void init_coeff_sums();
-  void init_self();
-  void init_self_peratom();
-  void compute_ek();
-  void compute_force();
-  void compute_surface();
-  void compute_energy();
-  void compute_energy_peratom();
-  void compute_virial();
-  void compute_virial_peratom();
-  void compute_slabcorr();
-};
-
-}
-
-#endif
-#endif
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef KSPACE_CLASS
+
+KSpaceStyle(ewald/n,EwaldN)
+
+#else
+
+#ifndef LMP_EWALD_N_H
+#define LMP_EWALD_N_H
+
+#include "kspace.h"
+#include "math_complex.h"
+
+namespace LAMMPS_NS {
+
+#define EWALD_NORDER	6
+#define EWALD_NFUNCS	4
+#define EWALD_MAX_NSUMS	10
+#define EWALD_NSUMS	{1, 1, 7, 1}
+
+typedef struct cvector { complex x, y, z; } cvector;
+typedef struct hvector { double x, y, z; } hvector;
+typedef struct kvector { long x, y, z; } kvector;
+
+class EwaldN : public KSpace {
+ public:
+  EwaldN(class LAMMPS *, int, char **);
+  ~EwaldN();
+  void init();
+  void setup();
+  void compute(int, int);
+  double memory_usage() {return bytes;}
+
+ private:
+  double unit[6];
+  int function[EWALD_NFUNCS], first_output;
+
+  int nkvec, nkvec_max, nevec, nevec_max,
+      nbox, nfunctions, nsums, sums;
+  int peratom_allocate_flag;
+  int nmax;
+  double bytes;
+  double gsqmx,q2,b2;
+  double *kenergy, energy_self[EWALD_NFUNCS];
+  double *kvirial, virial_self[EWALD_NFUNCS];
+  double **energy_self_peratom;
+  double **virial_self_peratom;
+  cvector *ekr_local;
+  hvector *hvec;
+  kvector *kvec;
+
+  double mumurd2e, dielectric, *B, volume;
+  struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS];
+  complex *cek_local, *cek_global;
+ 
+  double rms(int, double, bigint, double, double);
+  void reallocate();
+  void allocate_peratom();
+  void reallocate_atoms();
+  void deallocate();
+  void deallocate_peratom();
+  void coefficients();
+  void init_coeffs();
+  void init_coeff_sums();
+  void init_self();
+  void init_self_peratom();
+  void compute_ek();
+  void compute_force();
+  void compute_surface();
+  void compute_energy();
+  void compute_energy_peratom();
+  void compute_virial();
+  void compute_virial_peratom();
+  void compute_slabcorr();
+  double NewtonSolve(double, double, bigint, double, double);
+  double f(double, double, bigint, double, double);
+  double derivf(double, double, bigint, double, double);
+};
+
+}
+
+#endif
+#endif

src/USER-EWALDN/pair_lj_coul.cpp

@@ -168,9 +168,9 @@ void *PairLJCoul::extract(const char *id, int &dim)
 {
   char *ids[] = {
     "B", "sigma", "epsilon", "ewald_order", "ewald_cut", "ewald_mix",
-    "cut_coul", NULL};
+    "cut_coul", "cut_LJ", NULL};
   void *ptrs[] = {
-    lj4, sigma, epsilon, &ewald_order, &cut_coul, &mix_flag, &cut_coul, NULL};
+    lj4, sigma, epsilon, &ewald_order, &cut_coul, &mix_flag, &cut_coul, &cut_lj_global, NULL};
   int i;
 
   for (i=0; ids[i]&&strcmp(ids[i], id); ++i);