Commit 3ae8fdcc authored by Trung Nguyen's avatar Trung Nguyen
Browse files

Updated the kernels for born/coul/long/cs and coul/long/cs gpu styles

parent 70a7b376

lib/gpu/lal_born_coul_long_cs.cu

+4 −5
Original line number Diff line number Diff line
@@ -121,7 +121,7 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_, 
          if (factor_coul<(numtyp)1.0) {

            numtyp grij = g_ewald * (r+EPS_EWALD);

            numtyp expm2 = ucl_exp(-grij*grij);

            numtyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

            acctyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

            numtyp u = (numtyp)1.0 - t;

            _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;

            prefactor /= (r+EPS_EWALD);
@@ -132,7 +132,7 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_, 
          } else {

            numtyp grij = g_ewald * r;

            numtyp expm2 = ucl_exp(-grij*grij);

            numtyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

            acctyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

            numtyp u = (numtyp)1.0 - t;

            _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;

            prefactor /= r;
@@ -262,7 +262,7 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_, 
          if (factor_coul<(numtyp)1.0) {

            numtyp grij = g_ewald * (r+EPS_EWALD);

            numtyp expm2 = ucl_exp(-grij*grij);

            numtyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

            acctyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

            numtyp u = (numtyp)1.0 - t;

            _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;

            prefactor /= (r+EPS_EWALD);
@@ -271,10 +271,9 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_, 
            // scaling of the overall force shall be consistent

            r2inv = ucl_recip(rsq + EPS_EWALD_SQR);

          } else {



            numtyp grij = g_ewald * r;

            numtyp expm2 = ucl_exp(-grij*grij);

            numtyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

            acctyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

            numtyp u = (numtyp)1.0 - t;

            _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;

            prefactor /= r;

lib/gpu/lal_coul_long_cs.cu

+4 −4
Original line number Diff line number Diff line
@@ -205,7 +205,7 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_, 
        if (factor_coul<(numtyp)1.0) {

          numtyp grij = g_ewald * (r+EPS_EWALD);

          numtyp expm2 = ucl_exp(-grij*grij);

          numtyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

          acctyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

          numtyp u = (numtyp)1.0 - t;

          _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;

          prefactor /= (r+EPS_EWALD);
@@ -217,7 +217,7 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_, 
        } else {

          numtyp grij = g_ewald * r;

          numtyp expm2 = ucl_exp(-grij*grij);

          numtyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

          acctyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

          numtyp u = (numtyp)1.0 - t;

          _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;

          prefactor /= r;
@@ -320,7 +320,7 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_, 
        if (factor_coul<(numtyp)1.0) {

          numtyp grij = g_ewald * (r+EPS_EWALD);

          numtyp expm2 = ucl_exp(-grij*grij);

          numtyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

          acctyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

          numtyp u = (numtyp)1.0 - t;

          _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;

          prefactor /= (r+EPS_EWALD);
@@ -331,7 +331,7 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_, 
        } else {

          numtyp grij = g_ewald * r;

          numtyp expm2 = ucl_exp(-grij*grij);

          numtyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

          acctyp t = ucl_recip((numtyp)1.0 + CS_EWALD_P*grij);

          numtyp u = (numtyp)1.0 - t;

          _erfc = t * ((numtyp)1.0 + u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;

          prefactor /= r;

src/GPU/Install.sh

+4 −0
Original line number Diff line number Diff line
@@ -35,6 +35,8 @@ action pair_beck_gpu.cpp 
action pair_beck_gpu.h 

action pair_born_coul_long_gpu.cpp pair_born_coul_long.cpp

action pair_born_coul_long_gpu.h pair_born_coul_long.cpp

action pair_born_coul_long_cs_gpu.cpp pair_born_coul_long_cs.cpp

action pair_born_coul_long_cs_gpu.h pair_born_coul_long_cs.cpp

action pair_born_coul_wolf_gpu.cpp

action pair_born_coul_wolf_gpu.h

action pair_born_gpu.cpp
@@ -55,6 +57,8 @@ action pair_coul_dsf_gpu.cpp 
action pair_coul_dsf_gpu.h

action pair_coul_long_gpu.cpp pair_coul_long.cpp

action pair_coul_long_gpu.h pair_coul_long.cpp

action pair_coul_long_cs_gpu.cpp pair_coul_long_cs.cpp

action pair_coul_long_cs_gpu.h pair_coul_long_cs.cpp

action pair_dpd_gpu.cpp

action pair_dpd_gpu.h

action pair_dpd_tstat_gpu.cpp

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