fix gc vs. gc6 issues in fix pppm/disp (deb24626) · Commits · 郑智淋 / lammps

src/USER-INTEL/pppm_disp_intel.cpp

+61 −57

Original line number	Diff line number	Diff line
		@@ -376,7 +376,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)
		}

		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);
		@@ -391,7 +391,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)
		v2_brick_g, 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);

		if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
		fieldforce_g_ad<float,double>(fix->get_mixed_buffers());
		@@ -403,7 +403,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)

		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,
		@@ -416,7 +416,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)
		v1_brick_g, v2_brick_g, 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);

		if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
		fieldforce_g_ik<float,double>(fix->get_mixed_buffers());
		@@ -428,7 +428,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)

		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();
		@@ -487,7 +487,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)
		v2_brick_a4, 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);

		if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
		fieldforce_a_ad<float,double>(fix->get_mixed_buffers());
		@@ -499,7 +499,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)

		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,
		@@ -530,7 +530,7 @@ void PPPMDispIntel::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);

		if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
		fieldforce_a_ik<float,double>(fix->get_mixed_buffers());
		@@ -542,7 +542,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)

		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();
		@@ -592,7 +592,7 @@ void PPPMDispIntel::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);

		if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
		fieldforce_none_ad<float,double>(fix->get_mixed_buffers());
		@@ -604,7 +604,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)

		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;
		@@ -621,7 +621,7 @@ void PPPMDispIntel::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);

		if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
		fieldforce_none_ik<float,double>(fix->get_mixed_buffers());
		@@ -633,7 +633,7 @@ void PPPMDispIntel::compute(int eflag, int vflag)

		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();
		@@ -2983,10 +2983,10 @@ void PPPMDispIntel::fieldforce_none_ad(IntelBuffers<flt_t,acc_t> * /buffers/)

		void PPPMDispIntel::precompute_rho()
		{

		half_rho_scale = (rho_points - 1.)/2.;
		half_rho_scale_plus = half_rho_scale + 0.5;

		if (function[0]) {
		for (int i = 0; i < rho_points; i++) {
		FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
		#if defined(LMP_SIMD_COMPILER)
		@@ -3018,6 +3018,9 @@ void PPPMDispIntel::precompute_rho()
		}
		}
		}
		}

		if (function[1]+function[2]+function[3]) {
		for (int i = 0; i < rho_points; i++) {
		FFT_SCALAR dx = -1. + 1./half_rho_scale * (FFT_SCALAR)i;
		#if defined(LMP_SIMD_COMPILER)
		@@ -3050,6 +3053,7 @@ void PPPMDispIntel::precompute_rho()
		}
		}
		}
		}

		/* ----------------------------------------------------------------------
		Returns 0 if Intel optimizations for PPPM ignored due to offload

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