Added HIPPO test cases and fixed some single precision issues

ext/ext/yaml/echgtrn_cu1.yaml

@@ -58,17 +58,53 @@ K_VARIABLES:
   - def: register real chgk from:chgct
   - def: register real alphak from:dmpct
 
-#SCALED_PAIRWISE_INTERACTION: |
+SCALED_PAIRWISE_INTERACTION: |
+  real xr = xk - @xi@;
+  real yr = yk - @yi@;
+  real zr = zk - @zi@;
+  real r2 = image2(xr, yr, zr);
+  if (r2 <= off * off and incl) {
+    real r = REAL_SQRT(r2);
+    e_prec e, de;
+    pair_chgtrn<do_g>(r, cut, off, scalea, f, @alphai@, @chgi@, alphak, chgk, e, de);
+    if CONSTEXPR (do_a)
+        if (e != 0 and scalea != 0)
+          nctl += 1;
+    if CONSTEXPR (do_e)
+        ectl += cvt_to<ebuf_prec>(e);
+    if CONSTEXPR (do_g) {
+      de *= REAL_RECIP(r);
+      real dedx = de * xr;
+      real dedy = de * yr;
+      real dedz = de * zr;
+
+      @gxi@ -= dedx;
+      @gyi@ -= dedy;
+      @gzi@ -= dedz;
+      gxk += dedx;
+      gyk += dedy;
+      gzk += dedz;
+
+      if CONSTEXPR (do_v) {
+        vctlxx += cvt_to<vbuf_prec>(xr * dedx);
+        vctlyx += cvt_to<vbuf_prec>(yr * dedx);
+        vctlzx += cvt_to<vbuf_prec>(zr * dedx);
+        vctlyy += cvt_to<vbuf_prec>(yr * dedy);
+        vctlzy += cvt_to<vbuf_prec>(zr * dedy);
+        vctlzz += cvt_to<vbuf_prec>(zr * dedz);
+      }
+    }
+  } // end if (include)
 
 FULL_PAIRWISE_INTERACTION: |
-  real xr = xk - xi;
-  real yr = yk - yi;
-  real zr = zk - zi;
+  real xr = xk - @xi@;
+  real yr = yk - @yi@;
+  real zr = zk - @zi@;
   real r2 = image2(xr, yr, zr);
   if (r2 <= off * off and incl) {
     real r = REAL_SQRT(r2);
     e_prec e, de;
-    pair_chgtrn<do_g>(r, cut, off, scalea, f, alphai, chgi, alphak, chgk, e, de);
+    pair_chgtrn<do_g>(r, cut, off, 1, f, @alphai@, @chgi@, alphak, chgk, e, de);
     if CONSTEXPR (do_a)
         if (e != 0)
           nctl += 1;
@@ -80,9 +116,9 @@ FULL_PAIRWISE_INTERACTION: |
       real dedy = de * yr;
       real dedz = de * zr;
 
-      shgxi -= dedx;
-      shgyi -= dedy;
-      shgzi -= dedz;
+      @gxi@ -= dedx;
+      @gyi@ -= dedy;
+      @gzi@ -= dedz;
       gxk += dedx;
       gyk += dedy;
       gzk += dedz;

ext/ext/yaml/empole_chgpen_cu1.yaml

@@ -1,5 +1,5 @@
 KERNEL_NAME: empole_chgpen_cu1
-TEMPLATE_PARAMS: template <class Ver, class ETYP, int CFLX>
+TEMPLATE_PARAMS: template <class Ver, class ETYP, bool CFLX>
 CONSTEXPR_FLAGS: |
   constexpr bool do_a = Ver::a;
   constexpr bool do_e = Ver::e;
@@ -53,15 +53,15 @@ I_FORCE:
   - def: shared real txi addto:trqx
   - def: shared real tyi addto:trqy
   - def: shared real tzi addto:trqz
-  - def: shared real poti addto:pot
+  - def: shared real poti addto:pot onlyif:CFLX
 K_FORCE:
   - def: register real gxk addto:gx
   - def: register real gyk addto:gy
   - def: register real gzk addto:gz
   - def: register real txk addto:trqx
   - def: register real tyk addto:trqy
   - def: register real tzk addto:trqz
-  - def: register real potk addto:pot
+  - def: register real potk addto:pot onlyif:CFLX
 
 I_VARIABLES:
   - def: shared real ci from:rpole,mpl_pme_0
@@ -92,12 +92,64 @@ K_VARIABLES:
   - def: register real alphak from:palpha
   - def: register real valk from:pval
 
-#SCALED_PAIRWISE_INTERACTION: |
+SCALED_PAIRWISE_INTERACTION: |
+  real xr = xk - @xi@;
+  real yr = yk - @yi@;
+  real zr = zk - @zi@;
+
+  real e;
+  real pota, potb;
+  PairMPoleGrad pgrad;
+  zero(pgrad);
+
+  real r2 = image2(xr, yr, zr);
+  if (r2 <= off * off and incl) {
+    pair_mpole_chgpen<do_e, do_g, ETYP, CFLX>(
+      r2, xr, yr, zr, scalea,                  //
+      @ci@, @dix@, @diy@, @diz@, @corei@, @vali@, @alphai@, //
+      @qixx@, @qixy@, @qixz@, @qiyy@, @qiyz@, @qizz@, //
+      ck, dkx, dky, dkz, corek, valk, alphak, //
+      qkxx, qkxy, qkxz, qkyy, qkyz, qkzz, //
+      f, aewald, e, pota, potb, pgrad);
+
+    if CONSTEXPR (do_a)
+      if (e != 0 and scalea != 0)
+          nemtl += 1;
+    if CONSTEXPR (do_e)
+        emtl += cvt_to<ebuf_prec>(e);
+    if CONSTEXPR (do_g) {
+      @gxi@ += pgrad.frcx;
+      @gyi@ += pgrad.frcy;
+      @gzi@ += pgrad.frcz;
+      gxk -= pgrad.frcx;
+      gyk -= pgrad.frcy;
+      gzk -= pgrad.frcz;
+
+      @txi@ += pgrad.ttmi[0];
+      @tyi@ += pgrad.ttmi[1];
+      @tzi@ += pgrad.ttmi[2];
+      txk += pgrad.ttmk[0];
+      tyk += pgrad.ttmk[1];
+      tzk += pgrad.ttmk[2];
+    }
+    if CONSTEXPR (do_v) {
+      vemtlxx += cvt_to<vbuf_prec>(-xr * pgrad.frcx);
+      vemtlyx += cvt_to<vbuf_prec>(-0.5f * (yr * pgrad.frcx + xr * pgrad.frcy));
+      vemtlzx += cvt_to<vbuf_prec>(-0.5f * (zr * pgrad.frcx + xr * pgrad.frcz));
+      vemtlyy += cvt_to<vbuf_prec>(-yr * pgrad.frcy);
+      vemtlzy += cvt_to<vbuf_prec>(-0.5f * (zr * pgrad.frcy + yr * pgrad.frcz));
+      vemtlzz += cvt_to<vbuf_prec>(-zr * pgrad.frcz);
+    }
+    if CONSTEXPR (CFLX) {
+      @poti@ += pota;
+      potk += potb;
+    }
+  } // end if (include)
 
 FULL_PAIRWISE_INTERACTION: |
-  real xr = xk - xi;
-  real yr = yk - yi;
-  real zr = zk - zi;
+  real xr = xk - @xi@;
+  real yr = yk - @yi@;
+  real zr = zk - @zi@;
 
   real e;
   real pota, potb;
@@ -107,9 +159,9 @@ FULL_PAIRWISE_INTERACTION: |
   real r2 = image2(xr, yr, zr);
   if (r2 <= off * off and incl) {
     pair_mpole_chgpen<do_e, do_g, ETYP, CFLX>(
-      r2, xr, yr, zr, scalea,                  //
-      ci, dix, diy, diz, corei, vali, alphai, //
-      qixx, qixy, qixz, qiyy, qiyz, qizz, //
+      r2, xr, yr, zr, 1,                  //
+      @ci@, @dix@, @diy@, @diz@, @corei@, @vali@, @alphai@, //
+      @qixx@, @qixy@, @qixz@, @qiyy@, @qiyz@, @qizz@, //
       ck, dkx, dky, dkz, corek, valk, alphak, //
       qkxx, qkxy, qkxz, qkyy, qkyz, qkzz, //
       f, aewald, e, pota, potb, pgrad);
@@ -120,16 +172,16 @@ FULL_PAIRWISE_INTERACTION: |
     if CONSTEXPR (do_e)
         emtl += cvt_to<ebuf_prec>(e);
     if CONSTEXPR (do_g) {
-      shgxi[klane] += pgrad.frcx;
-      shgyi[klane] += pgrad.frcy;
-      shgzi[klane] += pgrad.frcz;
+      @gxi@ += pgrad.frcx;
+      @gyi@ += pgrad.frcy;
+      @gzi@ += pgrad.frcz;
       gxk -= pgrad.frcx;
       gyk -= pgrad.frcy;
       gzk -= pgrad.frcz;
 
-      shtxi[klane] += pgrad.ttmi[0];
-      shtyi[klane] += pgrad.ttmi[1];
-      shtzi[klane] += pgrad.ttmi[2];
+      @txi@ += pgrad.ttmi[0];
+      @tyi@ += pgrad.ttmi[1];
+      @tzi@ += pgrad.ttmi[2];
       txk += pgrad.ttmk[0];
       tyk += pgrad.ttmk[1];
       tzk += pgrad.ttmk[2];
@@ -143,7 +195,7 @@ FULL_PAIRWISE_INTERACTION: |
       vemtlzz += cvt_to<vbuf_prec>(-zr * pgrad.frcz);
     }
     if CONSTEXPR (CFLX) {
-      shpoti[klane] += pota;
+      @poti@ += pota;
       potk += potb;
     }
   } // end if (include)

ext/ext/yaml/epolar_chgpen_cu1.yaml

@@ -110,7 +110,74 @@ K_VARIABLES:
   - def: register real alphak from:palpha
   - def: register real valk from:pval
 
-#SCALED_PAIRWISE_INTERACTION: |
+SCALED_PAIRWISE_INTERACTION: |
+  real xr = xk - @xi@;
+  real yr = yk - @yi@;
+  real zr = zk - @zi@;
+
+  real e;
+  real pota, potb;
+  PairPolarGrad pgrad;
+  zero(pgrad);
+
+  real r2 = image2(xr, yr, zr);
+  if (r2 <= off * off and incl) {
+    pair_polar_chgpen<do_e, do_g, ETYP, CFLX>( //
+      r2, xr, yr, zr, scaleb, scalec, //
+      @ci@, @dix@, @diy@, @diz@, @corei@, @vali@, @alphai@,
+      @qixx@, @qixy@, @qixz@, @qiyy@, @qiyz@, @qizz@, @uix@, @uiy@, @uiz@, //
+      ck, dkx, dky, dkz, corek, valk, alphak,
+      qkxx, qkxy, qkxz, qkyy, qkyz, qkzz, ukx, uky, ukz, f, aewald, //
+      e, pota, potb, pgrad);
+
+    if CONSTEXPR (do_a)
+      if (e != 0 and scaleb != 0)
+          nptl += 1;
+    if CONSTEXPR (do_e)
+        eptl += cvt_to<ebuf_prec>(e);
+    if CONSTEXPR (do_g) {
+      @gxi@ += pgrad.frcx;
+      @gyi@ += pgrad.frcy;
+      @gzi@ += pgrad.frcz;
+      gxk -= pgrad.frcx;
+      gyk -= pgrad.frcy;
+      gzk -= pgrad.frcz;
+
+
+      @txi@ += pgrad.ufldi[0];
+      @tyi@ += pgrad.ufldi[1];
+      @tzi@ += pgrad.ufldi[2];
+      txk += pgrad.ufldk[0];
+      tyk += pgrad.ufldk[1];
+      tzk += pgrad.ufldk[2];
+
+
+      @dui0@ += pgrad.dufldi[0];
+      @dui1@ += pgrad.dufldi[1];
+      @dui2@ += pgrad.dufldi[2];
+      @dui3@ += pgrad.dufldi[3];
+      @dui4@ += pgrad.dufldi[4];
+      @dui5@ += pgrad.dufldi[5];
+      duk0 += pgrad.dufldk[0];
+      duk1 += pgrad.dufldk[1];
+      duk2 += pgrad.dufldk[2];
+      duk3 += pgrad.dufldk[3];
+      duk4 += pgrad.dufldk[4];
+      duk5 += pgrad.dufldk[5];
+    }
+    if CONSTEXPR (do_v) {
+        vptlxx += cvt_to<vbuf_prec>(-xr * pgrad.frcx);
+        vptlyx += cvt_to<vbuf_prec>(-0.5f * (yr * pgrad.frcx + xr * pgrad.frcy));
+        vptlzx += cvt_to<vbuf_prec>(-0.5f * (zr * pgrad.frcx + xr * pgrad.frcz));
+        vptlyy += cvt_to<vbuf_prec>(-yr * pgrad.frcy);
+        vptlzy += cvt_to<vbuf_prec>(-0.5f * (zr * pgrad.frcy + yr * pgrad.frcz));
+        vptlzz += cvt_to<vbuf_prec>(-zr * pgrad.frcz);
+    }
+    if CONSTEXPR (CFLX) {
+      @poti@ += pota;
+      potk += potb;
+    }
+  } // end if (include)
 
 FULL_PAIRWISE_INTERACTION: |
   real xr = xk - @xi@;
@@ -125,7 +192,7 @@ FULL_PAIRWISE_INTERACTION: |
   real r2 = image2(xr, yr, zr);
   if (r2 <= off * off and incl) {
     pair_polar_chgpen<do_e, do_g, ETYP, CFLX>( //
-      r2, xr, yr, zr, scaleb, scalec, //
+      r2, xr, yr, zr, 1, 1, //
       @ci@, @dix@, @diy@, @diz@, @corei@, @vali@, @alphai@,
       @qixx@, @qixy@, @qixz@, @qiyy@, @qiyz@, @qizz@, @uix@, @uiy@, @uiz@, //
       ck, dkx, dky, dkz, corek, valk, alphak,

ext/ext/yaml/erepel_cu1.yaml

@@ -94,9 +94,9 @@ K_VARIABLES:
 #SCALED_PAIRWISE_INTERACTION: |
 
 FULL_PAIRWISE_INTERACTION: |
-  real xr = xk - xi;
-  real yr = yk - yi;
-  real zr = zk - zi;
+  real xr = xk - @xi@;
+  real yr = yk - @yi@;
+  real zr = zk - @zi@;
 
   real e;
   PairRepelGrad pgrad;
@@ -105,9 +105,9 @@ FULL_PAIRWISE_INTERACTION: |
   real r2 = image2(xr, yr, zr);
   if (r2 <= off * off and incl) {
     pair_repel<do_g>( //
-      r2, scalea, cut, off, xr, yr, zr, sizi,
-      dmpi, vali, ci, dix, diy, diz, qixx, qixy,
-      qixz, qiyy, qiyz, qizz, sizk, dmpk, valk, ck,
+      r2, scalea, cut, off, xr, yr, zr, @sizi@,
+      @dmpi@, @vali@, @ci@, @dix@, @diy@, @diz@, @qixx@, @qixy@,
+      @qixz@, @qiyy@, @qiyz@, @qizz@, sizk, dmpk, valk, ck,
       dkx, dky, dkz, qkxx, qkxy, qkxz, qkyy,
       qkyz, qkzz, e, pgrad);
 
@@ -117,17 +117,17 @@ FULL_PAIRWISE_INTERACTION: |
     if CONSTEXPR (do_e)
         ertl += cvt_to<ebuf_prec>(e);
     if CONSTEXPR (do_g) {
-      shgxi[klane] += pgrad.frcx;
-      shgyi[klane] += pgrad.frcy;
-      shgzi[klane] += pgrad.frcz;
+      @gxi@ += pgrad.frcx;
+      @gyi@ += pgrad.frcy;
+      @gzi@ += pgrad.frcz;
       gxk -= pgrad.frcx;
       gyk -= pgrad.frcy;
       gzk -= pgrad.frcz;
 
 
-      shtxi[klane] += pgrad.ttqi[0];
-      shtyi[klane] += pgrad.ttqi[1];
-      shtzi[klane] += pgrad.ttqi[2];
+      @txi@ += pgrad.ttqi[0];
+      @tyi@ += pgrad.ttqi[1];
+      @tzi@ += pgrad.ttqi[2];
       txk += pgrad.ttqk[0];
       tyk += pgrad.ttqk[1];
       tzk += pgrad.ttqk[2];

include/echgtrn.h

@@ -11,4 +11,5 @@ namespace tinker {
 void echgtrn_data(rc_op op);
 void echgtrn(int vers);
 void echgtrn_cu(int);
+void echgtrn_acc(int);
 }

include/empole_chgpen.h

@@ -15,9 +15,9 @@ void empole_chgpen_ewald_real_self(int vers, int use_cf);
 void empole_chgpen_ewald_recip(int vers, int use_cf);
 
 
-void empole_chgpen_nonewald_acc(int vers);
+void empole_chgpen_nonewald_acc(int vers, int use_cf);
 void empole_chgpen_ewald_recip_acc(int vers, int use_cf);
-void empole_chgpen_ewald_real_self_acc(int vers);
+void empole_chgpen_ewald_real_self_acc(int vers, int use_cf);
 void empole_chgpen_nonewald_cu(int vers, int use_cf);
 void empole_chgpen_ewald_real_self_cu(int vers, int use_cf);
 }

include/epolar_chgpen.h

@@ -22,8 +22,8 @@ void epolar_chgpen_ewald_recip_self(int vers, int use_cf);
 
 // see also subroutine epolar0e in epolar.f
 
-void epolar_chgpen_nonewald_acc(int vers, const real (*d)[3]);
-void epolar_chgpen_ewald_real_acc(int vers, const real (*d)[3]);
+void epolar_chgpen_nonewald_acc(int vers, int use_cf, const real (*d)[3]);
+void epolar_chgpen_ewald_real_acc(int vers, int use_cf, const real (*d)[3]);
 void epolar_chgpen_ewald_recip_self_acc(int vers, int use_cf,
                                         const real (*d)[3]);
 void epolar_chgpen_nonewald_cu(int vers, int use_cf, const real (*d)[3]);

include/erepel.h

@@ -9,4 +9,5 @@ namespace tinker {
 void erepel_data(rc_op op);
 void erepel(int vers);
 void erepel_cu(int);
+void erepel_acc(int);
 }