Unverified Commit 6f8b8c2f authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

more application of fmtlib and utils::logmesg()

parent 9de3077b

src/KOKKOS/pppm_kokkos.cpp

+27 −42
Original line number Diff line number Diff line
@@ -31,6 +31,8 @@ 
#include "error.h"

#include "atom_masks.h"

#include "kokkos.h"

#include "utils.h"

#include "fmt/format.h"



#include "math_const.h"

#include "math_special_kokkos.h"
@@ -194,7 +196,7 @@ void PPPMKokkos<DeviceType>::init() 
    error->universe_all(FLERR,"PPPM can only currently be used with "

                        "comm_style brick");



  if (!atomKK->q_flag) error->all(FLERR,"Kspace style requires atomKK attribute q");

  if (!atomKK->q_flag) error->all(FLERR,"Kspace style requires atom attribute q");



  if (slabflag == 0 && domain->nonperiodic > 0)

    error->all(FLERR,"Cannot use non-periodic boundaries with PPPM");
@@ -204,11 +206,8 @@ void PPPMKokkos<DeviceType>::init() 
      error->all(FLERR,"Incorrect boundaries with slab PPPM");

  }



  if (order < 2 || order > MAXORDER) {

    char str[128];

    sprintf(str,"PPPM order cannot be < 2 or > than %d",MAXORDER);

    error->all(FLERR,str);

  }

  if (order < 2 || order > MAXORDER)

    error->all(FLERR,fmt::format("PPPM order cannot be < 2 or > {}",MAXORDER));



  // compute two charge force
@@ -304,31 +303,17 @@ void PPPMKokkos<DeviceType>::init() 
  MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);



  if (me == 0) {



    if (screen) {

      fprintf(screen,"  G vector (1/distance) = %g\n",g_ewald);

      fprintf(screen,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);

      fprintf(screen,"  stencil order = %d\n",order);

      fprintf(screen,"  estimated absolute RMS force accuracy = %g\n",

    std::string mesg = fmt::format("  G vector (1/distance) = {:.8g}\n",g_ewald);

    mesg += fmt::format("  grid = {} {} {}\n",nx_pppm,ny_pppm,nz_pppm);

    mesg += fmt::format("  stencil order = {}\n",order);

    mesg += fmt::format("  estimated absolute RMS force accuracy = {:.8g}\n",

                       estimated_accuracy);

      fprintf(screen,"  estimated relative force accuracy = %g\n",

    mesg += fmt::format("  estimated relative force accuracy = {:.8g}\n",

                       estimated_accuracy/two_charge_force);

      fprintf(screen,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");

      fprintf(screen,"  3d grid and FFT values/proc = %d %d\n",

    mesg += "  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n";

    mesg += fmt::format("  3d grid and FFT values/proc = {} {}\n",

                       ngrid_max,nfft_both_max);

    }

    if (logfile) {

      fprintf(logfile,"  G vector (1/distance) = %g\n",g_ewald);

      fprintf(logfile,"  grid = %d %d %d\n",nx_pppm,ny_pppm,nz_pppm);

      fprintf(logfile,"  stencil order = %d\n",order);

      fprintf(logfile,"  estimated absolute RMS force accuracy = %g\n",

              estimated_accuracy);

      fprintf(logfile,"  estimated relative force accuracy = %g\n",

              estimated_accuracy/two_charge_force);

      fprintf(logfile,"  using " LMP_FFT_PREC " precision " LMP_FFT_LIB "\n");

      fprintf(logfile,"  3d grid and FFT values/proc = %d %d\n",

              ngrid_max,nfft_both_max);

    }

    utils::logmesg(lmp,mesg);

  }



  // allocate K-space dependent memory
@@ -638,7 +623,7 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag) 
  //nall = atomKK->nlocal + atomKK->nghost;

  //newton_pair = force->newton_pair;



  // if atomKK count has changed, update qsum and qsqsum

  // if atom count has changed, update qsum and qsqsum



  if (atomKK->natoms != natoms_original) {

    qsum_qsq();
@@ -662,7 +647,7 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag) 
    domain->x2lamda(atomKK->nlocal);

  }



  // extend size of per-atomKK arrays if necessary

  // extend size of per-atom arrays if necessary



  if (atomKK->nmax > nmax) {

    //memory->destroy(part2grid);
@@ -688,7 +673,7 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag) 
  // compute potential gradient on my FFT grid and

  //   portion of e_long on this proc's FFT grid

  // return gradients (electric fields) in 3d brick decomposition

  // also performs per-atomKK calculations via poisson_peratom()

  // also performs per-atom calculations via poisson_peratom()



  poisson();
@@ -697,7 +682,7 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag) 


  cg->forward_comm(this,FORWARD_IK);



  // extra per-atomKK energy/virial communication

  // extra per-atom energy/virial communication



  if (evflag_atom)

      cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
@@ -706,7 +691,7 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag) 


  fieldforce();



  // extra per-atomKK energy/virial communication

  // extra per-atom energy/virial communication



  if (evflag_atom) fieldforce_peratom();
@@ -733,7 +718,7 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag) 
    for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];

  }



  // per-atomKK energy/virial

  // per-atom energy/virial

  // energy includes self-energy correction

  // notal accounts for TIP4P tallying d_eatom/vatom for ghost atoms
@@ -896,7 +881,7 @@ void PPPMKokkos<DeviceType>::deallocate() 
}



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

   allocate per-atomKK memory that depends on # of K-vectors and order

   allocate per-atom memory that depends on # of K-vectors and order

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



template<class DeviceType>
@@ -927,7 +912,7 @@ void PPPMKokkos<DeviceType>::allocate_peratom() 
}



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

   deallocate per-atomKK memory that depends on # of K-vectors and order

   deallocate per-atom memory that depends on # of K-vectors and order

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



template<class DeviceType>
@@ -1858,7 +1843,7 @@ void PPPMKokkos<DeviceType>::poisson_ik() 
  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik4>(0,nfft),*this);

  copymode = 0;



  // extra FFTs for per-atomKK energy/virial

  // extra FFTs for per-atom energy/virial



  if (evflag_atom) poisson_peratom();
@@ -2903,7 +2888,7 @@ void PPPMKokkos<DeviceType>::slabcorr() 
  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);



  // need to make non-neutral systems and/or

  //  per-atomKK energy translationally invariant

  //  per-atom energy translationally invariant



  dipole_r2 = 0.0;

  if (eflag_atom || fabs(qsum) > SMALL) {
@@ -2926,7 +2911,7 @@ void PPPMKokkos<DeviceType>::slabcorr() 


  if (eflag_global) energy += qscale * e_slabcorr;



  // per-atomKK energy

  // per-atom energy



  if (eflag_atom) {

    efact = qscale * MY_2PI/volume;

src/USER-OMP/msm_cg_omp.cpp

+8 −18
Original line number Diff line number Diff line
@@ -32,10 +32,8 @@ 
#include "memory.h"

#include "thr_omp.h"

#include "timer.h"



#if defined(_OPENMP)

#include <omp.h>

#endif

#include "utils.h"

#include "fmt/format.h"



using namespace LAMMPS_NS;
@@ -148,20 +146,12 @@ void MSMCGOMP::compute(int eflag, int vflag) 
    charged_frac = static_cast<double>(charged_all) * 100.0

                   / static_cast<double>(atom->natoms);



    if (me == 0) {

      if (screen)

        fprintf(screen,

                "  MSM/cg optimization cutoff: %g\n"

                "  Total charged atoms: %.1f%%\n"

                "  Min/max charged atoms/proc: %.1f%% %.1f%%\n",

                smallq,charged_frac,charged_fmin,charged_fmax);

      if (logfile)

        fprintf(logfile,

                "  MSM/cg optimization cutoff: %g\n"

                "  Total charged atoms: %.1f%%\n"

                "  Min/max charged atoms/proc: %.1f%% %.1f%%\n",

                smallq,charged_frac,charged_fmin,charged_fmax);

    }

    if (me == 0)

      utils::logmesg(MSM::lmp,fmt::format("  MSM/cg optimization cutoff: {:.8g}\n"

                                          "  Total charged atoms: {:.1f}%\n"

                                          "  Min/max charged atoms/proc: {:.1f}%"

                                          " {:.1f}%\n",smallq,

                                          charged_frac,charged_fmin,charged_fmax));

  }



  // only need to rebuild this list after a neighbor list update

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