diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index a13361d09f..ed116da81c 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -202,7 +202,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; F_FLOAT forcecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { @@ -241,7 +241,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; F_FLOAT ecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index abbe46e660..955827254c 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -170,7 +170,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; F_FLOAT forcecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { @@ -209,7 +209,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; F_FLOAT ecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 90ab8adf26..bea498b879 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -224,7 +224,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; F_FLOAT forcecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { @@ -261,7 +261,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; F_FLOAT ecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { diff --git a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp index 1c769e82a6..1748348133 100644 --- a/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp @@ -233,7 +233,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; F_FLOAT forcecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { @@ -270,7 +270,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; F_FLOAT ecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 04dc746f09..95d5752546 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -188,7 +188,7 @@ compute_fcoul(const F_FLOAT &rsq, const int &/*i*/, const int &j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; F_FLOAT forcecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { @@ -247,7 +247,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; F_FLOAT ecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index f2d22e5cc5..52cc476a40 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -185,7 +185,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; F_FLOAT forcecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { @@ -242,7 +242,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; F_FLOAT ecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { diff --git a/src/KOKKOS/pair_lj_expand_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_expand_coul_long_kokkos.cpp index a5c6fcc552..3b76f35989 100644 --- a/src/KOKKOS/pair_lj_expand_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_coul_long_kokkos.cpp @@ -194,7 +194,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; F_FLOAT forcecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { @@ -253,7 +253,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; F_FLOAT ecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index 63756ed8de..e927ee2344 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -236,7 +236,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; F_FLOAT forcecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { @@ -274,7 +274,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, union_int_float_t rsq_lookup; rsq_lookup.f = rsq; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; - const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; + const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; F_FLOAT ecoul = qtmp*q[j] * table; if (factor_coul < 1.0) { diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp index fb0c0ee336..e85c21a130 100644 --- a/src/KSPACE/pair_lj_long_tip4p_long.cpp +++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp @@ -1231,7 +1231,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag) union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask) >> ncoulshiftbits; - double f = (t.f-rtable[k])*drtable[k], qiqj = qtmp*q[j]; + double f = ((double)t.f-rtable[k])*drtable[k], qiqj = qtmp*q[j]; if (ni == 0) { forcecoul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]);