Unverified Commit 6d70c393 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #2239 from akohlmey/collected-small-changes 

Collected small changes and fixes for the next patch release
parents 211beaee 02ff2068

cmake/CMakeLists.txt

+1 −1
Original line number Diff line number Diff line
@@ -72,7 +72,7 @@ endif() 
# we require C++11 without extensions

set(CMAKE_CXX_STANDARD 11)

set(CMAKE_CXX_STANDARD_REQUIRED ON)

set(CMAKE_CXX_EXTENSIONS OFF)

set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")



########################################################################

# User input options                                                   #

src/KOKKOS/fix_gravity_kokkos.cpp

+1 −1
Original line number Diff line number Diff line
@@ -41,7 +41,7 @@ FixGravityKokkos<DeviceType>::FixGravityKokkos(LAMMPS *lmp, int narg, char **arg 
/* ---------------------------------------------------------------------- */



template<class DeviceType>

void FixGravityKokkos<DeviceType>::post_force(int vflag)

void FixGravityKokkos<DeviceType>::post_force(int /*vflag*/)

{

  // update gravity due to variables

src/KOKKOS/fix_langevin_kokkos.cpp

+1 −1
Original line number Diff line number Diff line
@@ -137,7 +137,7 @@ void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax) 
/* ---------------------------------------------------------------------- */



template<class DeviceType>

void FixLangevinKokkos<DeviceType>::initial_integrate(int vflag)

void FixLangevinKokkos<DeviceType>::initial_integrate(int /*vflag*/)

{

  atomKK->sync(execution_space,datamask_read);

  atomKK->modified(execution_space,datamask_modify);

src/KOKKOS/fix_setforce_kokkos.cpp

+1 −1
Original line number Diff line number Diff line
@@ -73,7 +73,7 @@ void FixSetForceKokkos<DeviceType>::init() 
/* ---------------------------------------------------------------------- */



template<class DeviceType>

void FixSetForceKokkos<DeviceType>::post_force(int vflag)

void FixSetForceKokkos<DeviceType>::post_force(int /*vflag*/)

{

  atomKK->sync(execution_space, X_MASK | F_MASK | MASK_MASK);

src/KSPACE/fix_tune_kspace.cpp

+51 −65
Original line number Diff line number Diff line
@@ -23,6 +23,7 @@ 
#include "comm.h"

#include "update.h"

#include "force.h"

#include "info.h"

#include "kspace.h"

#include "pair.h"

#include "error.h"
@@ -45,7 +46,8 @@ using namespace FixConst; 
/* ---------------------------------------------------------------------- */



FixTuneKspace::FixTuneKspace(LAMMPS *lmp, int narg, char **arg) :

  Fix(lmp, narg, arg)

  Fix(lmp, narg, arg),

  acc_str(""), kspace_style(""), pair_style(""), base_pair_style("")

{

  if (narg < 3) error->all(FLERR,"Illegal fix tune/kspace command");
@@ -98,10 +100,9 @@ void FixTuneKspace::init() 
  if (force->kspace->dipoleflag)

    error->all(FLERR,"Cannot use fix tune/kspace with dipole long-range solver");



  store_old_kspace_settings();

  double old_acc = force->kspace->accuracy/force->kspace->two_charge_force;

  char old_acc_str[16];

  snprintf(old_acc_str,16,"%g",old_acc);

  strncpy(new_acc_str,old_acc_str,16);

  acc_str = std::to_string(old_acc);



  int itmp;

  double *p_cutoff = (double *) force->pair->extract("cut_coul",itmp);
@@ -120,34 +121,35 @@ void FixTuneKspace::pre_exchange() 
  if (next_reneighbor != update->ntimestep) return;

  next_reneighbor = update->ntimestep + nevery;



  Info *info = new Info(lmp);

  bool has_msm = info->has_style("pair", base_pair_style + "/msm");

  delete info;



  double time = get_timing_info();



  if (strcmp(force->kspace_style,"ewald") == 0) ewald_time = time;

  if (strcmp(force->kspace_style,"pppm") == 0) pppm_time = time;

  if (strcmp(force->kspace_style,"msm") == 0) msm_time = time;

  if (utils::strmatch(force->kspace_style,"^ewald")) ewald_time = time;

  if (utils::strmatch(force->kspace_style,"^pppm")) pppm_time = time;

  if (utils::strmatch(force->kspace_style,"^msm")) msm_time = time;



  niter++;

  if (niter == 1) {

    // test Ewald

    store_old_kspace_settings();

    strcpy(new_kspace_style,"ewald");

    snprintf(new_pair_style,64,"%s/long",base_pair_style);

    update_pair_style(new_pair_style,pair_cut_coul);

    update_kspace_style(new_kspace_style,new_acc_str);

    pair_style = base_pair_style + "/long";

    update_pair_style(pair_style,pair_cut_coul);

    update_kspace_style("ewald",acc_str);

  } else if (niter == 2) {

    // test PPPM

    store_old_kspace_settings();

    strcpy(new_kspace_style,"pppm");

    snprintf(new_pair_style,64,"%s/long",base_pair_style);

    update_pair_style(new_pair_style,pair_cut_coul);

    update_kspace_style(new_kspace_style,new_acc_str);

  } else if (niter == 3) {

    pair_style = base_pair_style + "/long";

    update_pair_style(pair_style,pair_cut_coul);

    update_kspace_style("pppm",acc_str);

  } else if (has_msm && (niter == 3)) {

    // test MSM

    store_old_kspace_settings();

    strcpy(new_kspace_style,"msm");

    snprintf(new_pair_style,64,"%s/msm",base_pair_style);

    update_pair_style(new_pair_style,pair_cut_coul);

    update_kspace_style(new_kspace_style,new_acc_str);

    pair_style = base_pair_style + "/msm";

    update_pair_style(pair_style,pair_cut_coul);

    update_kspace_style("msm",acc_str);

  } else if (niter == 4) {

    store_old_kspace_settings();

    if (comm->me == 0)
@@ -156,16 +158,17 @@ void FixTuneKspace::pre_exchange() 
                                     "msm_time = {}\n",

                                     ewald_time, pppm_time, msm_time));

    // switch to fastest one

    strcpy(new_kspace_style,"ewald");

    snprintf(new_pair_style,64,"%s/long",base_pair_style);

    if (msm_time == 0.0) msm_time = 1.0e300;

    kspace_style = "ewald";

    pair_style = base_pair_style + "/long";

    if (pppm_time < ewald_time && pppm_time < msm_time)

      strcpy(new_kspace_style,"pppm");

      kspace_style = "pppm";

    else if (msm_time < pppm_time && msm_time < ewald_time) {

      strcpy(new_kspace_style,"msm");

      snprintf(new_pair_style,64,"%s/msm",base_pair_style);

      kspace_style = "msm";

      pair_style = base_pair_style + "/msm";

    }

    update_pair_style(new_pair_style,pair_cut_coul);

    update_kspace_style(new_kspace_style,new_acc_str);

    update_pair_style(pair_style,pair_cut_coul);

    update_kspace_style(kspace_style,acc_str);

  } else {

    adjust_rcut(time);

  }
@@ -207,30 +210,26 @@ double FixTuneKspace::get_timing_info() 


void FixTuneKspace::store_old_kspace_settings()

{

  int n = strlen(force->kspace_style) + 1;

  char *old_kspace_style = new char[n];

  strcpy(old_kspace_style,force->kspace_style);

  strcpy(new_kspace_style,old_kspace_style);

  double old_acc = force->kspace->accuracy_relative;

  char old_acc_str[16];

  snprintf(old_acc_str,16,"%g",old_acc);

  strcpy(new_pair_style,force->pair_style);

  strcpy(base_pair_style,force->pair_style);

  char *trunc;

  if ((trunc = strstr(base_pair_style, "/long")) != NULL) *trunc = '\0';

  if ((trunc = strstr(base_pair_style, "/msm" )) != NULL) *trunc = '\0';

  kspace_style = force->kspace_style;

  pair_style = force->pair_style;



  std::size_t found;

  if (std::string::npos != (found = pair_style.rfind("/long")))

    base_pair_style = pair_style.substr(0,found);

  else if (std::string::npos != (found = pair_style.rfind("/msm")))

    base_pair_style = pair_style.substr(0,found);

  else base_pair_style = pair_style;



  old_differentiation_flag = force->kspace->differentiation_flag;

  old_slabflag = force->kspace->slabflag;

  old_slab_volfactor = force->kspace->slab_volfactor;

  delete[] old_kspace_style;

}



/* ----------------------------------------------------------------------

   update the pair style if necessary, preserving the settings

------------------------------------------------------------------------- */



void FixTuneKspace::update_pair_style(char *new_pair_style,

void FixTuneKspace::update_pair_style(const std::string &new_pair_style,

                                      double pair_cut_coul)

{

  int itmp;
@@ -238,7 +237,7 @@ void FixTuneKspace::update_pair_style(char *new_pair_style, 
  *p_cutoff = pair_cut_coul;



  // check to see if we need to change pair styles

  if (strcmp(new_pair_style,force->pair_style) == 0) return;

  if (new_pair_style == force->pair_style) return;



  // create a temporary file to store current pair settings

  FILE *p_pair_settings_file;
@@ -247,8 +246,9 @@ void FixTuneKspace::update_pair_style(char *new_pair_style, 
  rewind(p_pair_settings_file);

  if (comm->me == 0)

    utils::logmesg(lmp,fmt::format("Creating new pair style: {}\n",new_pair_style));



  // delete old pair style and create new one

  force->create_pair(new_pair_style,1);

  force->create_pair(new_pair_style.c_str(),1);



  // restore current pair settings from temporary file

  force->pair->read_restart(p_pair_settings_file);
@@ -267,26 +267,14 @@ void FixTuneKspace::update_pair_style(char *new_pair_style, 
   update the kspace style if necessary

------------------------------------------------------------------------- */



void FixTuneKspace::update_kspace_style(char *new_kspace_style,

                                        char *new_acc_str)

void FixTuneKspace::update_kspace_style(const std::string &new_kspace_style,

                                        const std::string &new_acc_str)

{

  // create kspace style char string



  int narg = 2;

  char **arg;

  arg = NULL;

  int maxarg = 100;

  arg = (char **) memory->srealloc(arg,maxarg*sizeof(char *),"tune/kspace:arg");

  int n = 12;

  arg[0] = new char[n];

  strcpy(arg[0],new_kspace_style);

  arg[1] = new char[n];

  strcpy(arg[1],new_acc_str);



  // delete old kspace style and create new one



  force->create_kspace(arg[0],1);

  force->kspace->settings(narg-1,&arg[1]);

  char *tmp_acc_str = (char *)new_acc_str.c_str();

  force->create_kspace(new_kspace_style.c_str(),1);

  force->kspace->settings(1,&tmp_acc_str);

  force->kspace->differentiation_flag = old_differentiation_flag;

  force->kspace->slabflag = old_slabflag;

  force->kspace->slab_volfactor = old_slab_volfactor;
@@ -305,8 +293,6 @@ void FixTuneKspace::update_kspace_style(char *new_kspace_style, 
  // Re-init computes to update pointers to virials, etc.



  for (int i = 0; i < modify->ncompute; i++) modify->compute[i]->init();



  memory->sfree(arg);

}



/* ----------------------------------------------------------------------
@@ -315,7 +301,7 @@ void FixTuneKspace::update_kspace_style(char *new_kspace_style, 


void FixTuneKspace::adjust_rcut(double time)

{

  if (strcmp(force->kspace_style,"msm") == 0) return;

  if (utils::strmatch(force->kspace_style,"^msm")) return;

  if (converged) return;



  double temp;
@@ -401,8 +387,8 @@ void FixTuneKspace::adjust_rcut(double time) 
    utils::logmesg(lmp,fmt::format("Adjusted Coulomb cutoff for real space: {}\n", current_cutoff));



  store_old_kspace_settings();

  update_pair_style(new_pair_style,pair_cut_coul);

  update_kspace_style(new_kspace_style,new_acc_str);

  update_pair_style(pair_style,pair_cut_coul);

  update_kspace_style(kspace_style,acc_str);

}



/* ----------------------------------------------------------------------

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