From 9d7319dd2b2e346af1aa6bdaeee17be6cc7480da Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 18 Nov 2020 17:00:10 -0500 Subject: [PATCH] whitespace fixes --- src/GPU/pppm_gpu.cpp | 16 ++++++++-------- src/KIM/kim_interactions.cpp | 6 +++--- src/KOKKOS/fix_shake_kokkos.cpp | 8 ++++---- src/KSPACE/msm_cg.cpp | 32 ++++++++++++++++---------------- src/KSPACE/pppm_disp.h | 16 ++++++++-------- src/USER-INTEL/pppm_intel.cpp | 10 +++++----- src/USER-OMP/msm_cg_omp.cpp | 32 ++++++++++++++++---------------- 7 files changed, 60 insertions(+), 60 deletions(-) diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index 4487cb1c9b..cc7ef8841e 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -255,11 +255,11 @@ void PPPMGPU::compute(int eflag, int vflag) if (triclinic == 0) { gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO_GPU, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft_gpu(); } else { gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); PPPM::brick2fft(); } @@ -274,20 +274,20 @@ void PPPMGPU::compute(int eflag, int vflag) if (differentiation_flag == 1) gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } poisson_time += MPI_Wtime()-t3; @@ -831,7 +831,7 @@ void PPPMGPU::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_fft = density_A_fft; gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // group B @@ -840,7 +840,7 @@ void PPPMGPU::compute_group_group(int groupbit_A, int groupbit_B, int AA_flag) density_fft = density_B_fft; gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // switch back pointers diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp index 7eb0289207..73e0f5b275 100644 --- a/src/KIM/kim_interactions.cpp +++ b/src/KIM/kim_interactions.cpp @@ -185,9 +185,9 @@ void KimInteractions::do_setup(int narg, char **arg) KIM_SimulatorModel_GetSimulatorFieldMetadata( simulatorModel,i,&sim_lines,&sim_field); if (0 == strcmp(sim_field,"model-defn")) { - if (domain->periodicity[0]&&domain->periodicity[1]&&domain->periodicity[2]) input->one("variable kim_periodic equal 1"); - else if (domain->periodicity[0]&&domain->periodicity[1]&&!domain->periodicity[2]) input->one("variable kim_periodic equal 2"); - else input->one("variable kim_periodic equal 0"); + if (domain->periodicity[0]&&domain->periodicity[1]&&domain->periodicity[2]) input->one("variable kim_periodic equal 1"); + else if (domain->periodicity[0]&&domain->periodicity[1]&&!domain->periodicity[2]) input->one("variable kim_periodic equal 2"); + else input->one("variable kim_periodic equal 0"); sim_model_idx = i; for (int j=0; j < sim_lines; ++j) { KIM_SimulatorModel_GetSimulatorFieldLine( diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index 64c284952c..00db34ce20 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -245,7 +245,7 @@ void FixShakeKokkos::pre_neighbor() Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(const int& i) { if (d_shake_flag[i]) { if (d_shake_flag[i] == 2) { - const int atom1 = map_array(d_shake_atom(i,0)); + const int atom1 = map_array(d_shake_atom(i,0)); const int atom2 = map_array(d_shake_atom(i,1)); if (atom1 == -1 || atom2 == -1) { d_error_flag() = 1; @@ -548,7 +548,7 @@ void FixShakeKokkos::unconstrained_update() auto mass = this->d_mass; auto type = this->d_type; - + Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(const int& i) { if (d_shake_flag[i]) { const double dtfmsq = dtfsq / mass[type[i]]; @@ -568,7 +568,7 @@ void FixShakeKokkos::unconstrained_update() template template KOKKOS_INLINE_FUNCTION -void FixShakeKokkos::shake(int m, EV_FLOAT& ev) const +void FixShakeKokkos::shake(int m, EV_FLOAT& ev) const { // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial @@ -1644,7 +1644,7 @@ void FixShakeKokkos::correct_coordinates(int vflag) { dtfsq = 0.5 * update->dt * update->dt * force->ftm2v; FixShakeKokkos::post_force(vflag); - + atomKK->sync(Host,X_MASK|F_MASK); // integrate coordinates: x' = xnp1 + dt^2/2m_i * f, where f is the constraining force diff --git a/src/KSPACE/msm_cg.cpp b/src/KSPACE/msm_cg.cpp index 6911fc8015..0a7fba05c6 100644 --- a/src/KSPACE/msm_cg.cpp +++ b/src/KSPACE/msm_cg.cpp @@ -161,7 +161,7 @@ void MSMCG::compute(int eflag, int vflag) current_level = 0; gcall->reverse_comm_kspace(this,1,sizeof(double),REVERSE_RHO, - gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points // compute direct sum interaction and then restrict to coarser grid @@ -170,7 +170,7 @@ void MSMCG::compute(int eflag, int vflag) if (!active_flag[n]) continue; current_level = n; gc[n]->forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO, - gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); } @@ -182,16 +182,16 @@ void MSMCG::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO, - gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO, + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD, - gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD, + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) - gc[levels-1]-> - reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, - gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + gc[levels-1]-> + reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { // Here using MPI_Allreduce is cheaper than using commgrid @@ -200,9 +200,9 @@ void MSMCG::compute(int eflag, int vflag) grid_swap_reverse(levels-1,egrid[levels-1]); current_level = levels-1; if (vflag_atom) - gc[levels-1]-> - reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, - gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + gc[levels-1]-> + reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -215,13 +215,13 @@ void MSMCG::compute(int eflag, int vflag) current_level = n; gc[n]->reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD, - gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) gc[n]->reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, - gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values @@ -229,13 +229,13 @@ void MSMCG::compute(int eflag, int vflag) current_level = 0; gcall->forward_comm_kspace(this,1,sizeof(double),FORWARD_AD, - gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) gcall->forward_comm_kspace(this,6,sizeof(double),FORWARD_AD_PERATOM, - gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation) diff --git a/src/KSPACE/pppm_disp.h b/src/KSPACE/pppm_disp.h index 37170478b0..456785d8b5 100644 --- a/src/KSPACE/pppm_disp.h +++ b/src/KSPACE/pppm_disp.h @@ -292,9 +292,9 @@ Variables needed for calculating the 1/r and 1/r^6 potential double *, double *, double *, double *, double *, double *, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, double *, double **, double **, + FFT_SCALAR ***, double *, double **, double **, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***); virtual void poisson_ad(FFT_SCALAR*, FFT_SCALAR*, @@ -316,17 +316,17 @@ Variables needed for calculating the 1/r and 1/r^6 potential FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***); virtual void poisson_2s_ad(FFT_SCALAR *, FFT_SCALAR *, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, - FFT_SCALAR ***, + FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***); virtual void poisson_2s_peratom(FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, @@ -342,10 +342,10 @@ Variables needed for calculating the 1/r and 1/r^6 potential FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, - FFT_SCALAR ****, + FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****, FFT_SCALAR ****); virtual void poisson_none_peratom(int, int, - FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, + FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***, FFT_SCALAR***); diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp index 9b112a0b27..bf55dc3d2e 100644 --- a/src/USER-INTEL/pppm_intel.cpp +++ b/src/USER-INTEL/pppm_intel.cpp @@ -230,7 +230,7 @@ void PPPMIntel::compute_first(int eflag, int vflag) // remap from 3d decomposition to FFT decomposition gc->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); brick2fft(); // compute potential gradient on my FFT grid and @@ -246,20 +246,20 @@ void PPPMIntel::compute_first(int eflag, int vflag) if (differentiation_flag == 1) gc->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else gc->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); // extra per-atom energy/virial communication if (evflag_atom) { if (differentiation_flag == 1 && vflag_atom) gc->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); else if (differentiation_flag == 0) gc->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM, - gc_buf1,gc_buf2,MPI_FFT_SCALAR); + gc_buf1,gc_buf2,MPI_FFT_SCALAR); } } diff --git a/src/USER-OMP/msm_cg_omp.cpp b/src/USER-OMP/msm_cg_omp.cpp index 2f40ce7f4e..e7cfa10cd4 100644 --- a/src/USER-OMP/msm_cg_omp.cpp +++ b/src/USER-OMP/msm_cg_omp.cpp @@ -166,7 +166,7 @@ void MSMCGOMP::compute(int eflag, int vflag) current_level = 0; gcall->reverse_comm_kspace(this,1,sizeof(double),REVERSE_RHO, - gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall_buf1,gcall_buf2,MPI_DOUBLE); // forward communicate charge density values to fill ghost grid points // compute direct sum interaction and then restrict to coarser grid @@ -175,7 +175,7 @@ void MSMCGOMP::compute(int eflag, int vflag) if (!active_flag[n]) continue; current_level = n; gc[n]->forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO, - gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); direct(n); restriction(n); } @@ -187,16 +187,16 @@ void MSMCGOMP::compute(int eflag, int vflag) if (domain->nonperiodic) { current_level = levels-1; gc[levels-1]-> - forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO, - gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + forward_comm_kspace(this,1,sizeof(double),FORWARD_RHO, + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); direct_top(levels-1); gc[levels-1]-> - reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD, - gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD, + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); if (vflag_atom) - gc[levels-1]-> - reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, - gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + gc[levels-1]-> + reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } else { // Here using MPI_Allreduce is cheaper than using commgrid @@ -205,9 +205,9 @@ void MSMCGOMP::compute(int eflag, int vflag) grid_swap_reverse(levels-1,egrid[levels-1]); current_level = levels-1; if (vflag_atom) - gc[levels-1]-> - reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, - gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); + gc[levels-1]-> + reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, + gc_buf1[levels-1],gc_buf2[levels-1],MPI_DOUBLE); } } @@ -220,13 +220,13 @@ void MSMCGOMP::compute(int eflag, int vflag) current_level = n; gc[n]->reverse_comm_kspace(this,1,sizeof(double),REVERSE_AD, - gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); // extra per-atom virial communication if (vflag_atom) gc[n]->reverse_comm_kspace(this,6,sizeof(double),REVERSE_AD_PERATOM, - gc_buf1[n],gc_buf2[n],MPI_DOUBLE); + gc_buf1[n],gc_buf2[n],MPI_DOUBLE); } // all procs communicate E-field values @@ -234,13 +234,13 @@ void MSMCGOMP::compute(int eflag, int vflag) current_level = 0; gcall->forward_comm_kspace(this,1,sizeof(double),FORWARD_AD, - gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall_buf1,gcall_buf2,MPI_DOUBLE); // extra per-atom energy/virial communication if (vflag_atom) gcall->forward_comm_kspace(this,6,sizeof(double),FORWARD_AD_PERATOM, - gcall_buf1,gcall_buf2,MPI_DOUBLE); + gcall_buf1,gcall_buf2,MPI_DOUBLE); // calculate the force on my particles (interpolation)