fix dispersion gridcomm buffer bug (2feccc28) · Commits · 郑智淋 / lammps

src/KSPACE/pppm_disp.cpp

+13 −13

Original line number	Diff line number	Diff line
		@@ -981,7 +981,7 @@ void PPPMDisp::compute(int eflag, int vflag)
		make_rho_g();

		gc6->reverse_comm_kspace(this,1,sizeof(FFT_SCALAR),REVERSE_RHO_G,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		brick2fft(nxlo_in_6, nylo_in_6, nzlo_in_6, nxhi_in_6, nyhi_in_6, nzhi_in_6,
		density_brick_g, density_fft_g, work1_6,remap_6);
		@@ -997,13 +997,13 @@ void PPPMDisp::compute(int eflag, int vflag)
		v3_brick_g, v4_brick_g, v5_brick_g);

		gc6->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD_G,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		fieldforce_g_ad();

		if (vflag_atom)
		gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_G,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		} else {
		poisson_ik(work1_6, work2_6, density_fft_g, fft1_6, fft2_6,
		@@ -1017,13 +1017,13 @@ void PPPMDisp::compute(int eflag, int vflag)
		v3_brick_g, v4_brick_g, v5_brick_g);

		gc6->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK_G,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		fieldforce_g_ik();

		if (evflag_atom)
		gc6->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_G,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
		}

		if (evflag_atom) fieldforce_g_peratom();
		@@ -1071,13 +1071,13 @@ void PPPMDisp::compute(int eflag, int vflag)
		v3_brick_a4, v4_brick_a4, v5_brick_a4);

		gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_AD_A,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		fieldforce_a_ad();

		if (evflag_atom)
		gc6->forward_comm_kspace(this,42,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_A,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		} else {
		poisson_ik(work1_6, work2_6, density_fft_a3, fft1_6, fft2_6,
		@@ -1112,13 +1112,13 @@ void PPPMDisp::compute(int eflag, int vflag)
		v3_brick_a4, v4_brick_a4, v5_brick_a4);

		gc6->forward_comm_kspace(this,18,sizeof(FFT_SCALAR),FORWARD_IK_A,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		fieldforce_a_ik();

		if (evflag_atom)
		gc6->forward_comm_kspace(this,49,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_A,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
		}

		if (evflag_atom) fieldforce_a_peratom();
		@@ -1151,13 +1151,13 @@ void PPPMDisp::compute(int eflag, int vflag)
		}

		gc6->forward_comm_kspace(this,1,sizeof(FFT_SCALAR),FORWARD_AD_NONE,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		fieldforce_none_ad();

		if (vflag_atom)
		gc6->forward_comm_kspace(this,6,sizeof(FFT_SCALAR),FORWARD_AD_PERATOM_NONE,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		} else {
		int n = 0;
		@@ -1172,13 +1172,13 @@ void PPPMDisp::compute(int eflag, int vflag)
		}

		gc6->forward_comm_kspace(this,3,sizeof(FFT_SCALAR),FORWARD_IK_NONE,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);

		fieldforce_none_ik();

		if (evflag_atom)
		gc6->forward_comm_kspace(this,7,sizeof(FFT_SCALAR),FORWARD_IK_PERATOM_NONE,
		gc_buf1,gc_buf2,MPI_FFT_SCALAR);
		gc6_buf1,gc6_buf2,MPI_FFT_SCALAR);
		}

		if (evflag_atom) fieldforce_none_peratom();

Admin message