sign flips for virial terms

src/AMOEBA/amoeba_charge_transfer.cpp

@@ -155,12 +155,12 @@ void PairAmoeba::charge_transfer()
       vyz = zr * frcy;
       vzz = zr * frcz;
 
-      virqxfer[0] += vxx;
-      virqxfer[1] += vyy;
-      virqxfer[2] += vzz;
-      virqxfer[3] += vxy;
-      virqxfer[4] += vxz;
-      virqxfer[5] += vyz;
+      virqxfer[0] -= vxx;
+      virqxfer[1] -= vyy;
+      virqxfer[2] -= vzz;
+      virqxfer[3] -= vxy;
+      virqxfer[4] -= vxz;
+      virqxfer[5] -= vyz;
 
       // energy = e
       // virial = 6-vec vir

src/AMOEBA/amoeba_dispersion.cpp

@@ -219,12 +219,12 @@ void PairAmoeba::dispersion_real()
       vzy = zr * dedy;
       vzz = zr * dedz;
 
-      virdisp[0] += vxx;
-      virdisp[1] += vyy;
-      virdisp[2] += vzz;
-      virdisp[3] += vyx;
-      virdisp[4] += vzx;
-      virdisp[5] += vzy;
+      virdisp[0] -= vxx;
+      virdisp[1] -= vyy;
+      virdisp[2] -= vzz;
+      virdisp[3] -= vyx;
+      virdisp[4] -= vzx;
+      virdisp[5] -= vzy;
 
       // energy = e
       // virial = 6-vec vir
@@ -418,8 +418,8 @@ void PairAmoeba::dispersion_kspace()
 
   if (me == 0) {
     edisp -= term;
-    virdisp[0] += term;
-    virdisp[1] += term;
-    virdisp[2] += term;
+    virdisp[0] -= term;
+    virdisp[1] -= term;
+    virdisp[2] -= term;
   }
 }

src/AMOEBA/amoeba_hal.cpp

@@ -195,12 +195,12 @@ void PairAmoeba::hal()
       vzy = zr * dedy;
       vzz = zr * dedz;
 
-      virhal[0] += vxx;
-      virhal[1] += vyy;
-      virhal[2] += vzz;
-      virhal[3] += vyx;
-      virhal[4] += vzx;
-      virhal[5] += vzy;
+      virhal[0] -= vxx;
+      virhal[1] -= vyy;
+      virhal[2] -= vzz;
+      virhal[3] -= vyx;
+      virhal[4] -= vzx;
+      virhal[5] -= vzy;
 
       // energy = e
       // virial = 6-vec vir

src/AMOEBA/amoeba_multipole.cpp

@@ -533,12 +533,12 @@ void PairAmoeba::multipole_real()
       vyz = -0.5 * (zr*frcy+yr*frcz);
       vzz = -zr * frcz;
 
-      virmpole[0] += vxx;
-      virmpole[1] += vyy;
-      virmpole[2] += vzz;
-      virmpole[3] += vxy;
-      virmpole[4] += vxz;
-      virmpole[5] += vyz;
+      virmpole[0] -= vxx;
+      virmpole[1] -= vyy;
+      virmpole[2] -= vzz;
+      virmpole[3] -= vxy;
+      virmpole[4] -= vxz;
+      virmpole[5] -= vyz;
 
       // energy = e
       // virial = 6-vec vir
@@ -583,12 +583,12 @@ void PairAmoeba::multipole_real()
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
     vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
 
-    virmpole[0] += vxx;
-    virmpole[1] += vyy;
-    virmpole[2] += vzz;
-    virmpole[3] += vxy;
-    virmpole[4] += vxz;
-    virmpole[5] += vyz;
+    virmpole[0] -= vxx;
+    virmpole[1] -= vyy;
+    virmpole[2] -= vzz;
+    virmpole[3] -= vxy;
+    virmpole[4] -= vxz;
+    virmpole[5] -= vyz;
   }
 }
 
@@ -781,7 +781,6 @@ void PairAmoeba::multipole_kspace()
     for (k = 0; k < 20; k++)
       fphi[i][k] *= felec;
   }
-  //printf("fphi elec %e %e %e %e \n",fphi[0][0],fphi[0][1],fphi[0][2],fphi[0][3]);
 
   // convert field from fractional to Cartesian
 
@@ -811,7 +810,6 @@ void PairAmoeba::multipole_kspace()
     f[i][2] -= h3;
   }
   empole += 0.5*e;
-  //printf("mpole_force %g %g %g \n", f[0][0], f[0][1], f[0][2]);
 
   // augment the permanent multipole virial contributions
 
@@ -878,12 +876,12 @@ void PairAmoeba::multipole_kspace()
 
   // increment total internal virial tensor components
 
-  virmpole[0] += vxx;
-  virmpole[1] += vyy;
-  virmpole[2] += vzz;
-  virmpole[3] += vxy;
-  virmpole[4] += vxz;
-  virmpole[5] += vyz;
+  virmpole[0] -= vxx;
+  virmpole[1] -= vyy;
+  virmpole[2] -= vzz;
+  virmpole[3] -= vxy;
+  virmpole[4] -= vxz;
+  virmpole[5] -= vyz;
 
   // free local memory
 

src/AMOEBA/amoeba_polar.cpp

@@ -129,12 +129,12 @@ void PairAmoeba::polar()
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
 
-    virpolar[0] += vxx;
-    virpolar[1] += vyy;
-    virpolar[2] += vzz;
-    virpolar[3] += vxy;
-    virpolar[4] += vxz;
-    virpolar[5] += vyz;
+    virpolar[0] -= vxx;
+    virpolar[1] -= vyy;
+    virpolar[2] -= vzz;
+    virpolar[3] -= vxy;
+    virpolar[4] -= vxz;
+    virpolar[5] -= vyz;
   }
 
   // clean up
@@ -1155,12 +1155,12 @@ void PairAmoeba::polar_real()
       vyz = 0.5 * (zr*frcy+yr*frcz);
       vzz = zr * frcz;
 
-      virpolar[0] += vxx;
-      virpolar[1] += vyy;
-      virpolar[2] += vzz;
-      virpolar[3] += vxy;
-      virpolar[4] += vxz;
-      virpolar[5] += vyz;
+      virpolar[0] -= vxx;
+      virpolar[1] -= vyy;
+      virpolar[2] -= vzz;
+      virpolar[3] -= vxy;
+      virpolar[4] -= vxz;
+      virpolar[5] -= vyz;
 
       // energy = e
       // virial = 6-vec vir
@@ -1224,12 +1224,12 @@ void PairAmoeba::polar_real()
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
 
-    virpolar[0] += vxx;
-    virpolar[1] += vyy;
-    virpolar[2] += vzz;
-    virpolar[3] += vxy;
-    virpolar[4] += vxz;
-    virpolar[5] += vyz;
+    virpolar[0] -= vxx;
+    virpolar[1] -= vyy;
+    virpolar[2] -= vzz;
+    virpolar[3] -= vxy;
+    virpolar[4] -= vxz;
+    virpolar[5] -= vyz;
   }
 }
 
@@ -2125,12 +2125,12 @@ void PairAmoeba::polar_kspace()
             qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
           eterm = 0.5 * felec * expterm * struc2;
           vterm = (2.0/hsq) * (1.0-term) * eterm;
-          virpolar[0] += h1*h1*vterm - eterm;
-          virpolar[1] += h2*h2*vterm - eterm;
-          virpolar[2] += h3*h3*vterm - eterm;
-          virpolar[3] += h1*h2*vterm;
-          virpolar[4] += h1*h3*vterm;
-          virpolar[5] += h2*h3*vterm;
+          virpolar[0] -= h1*h1*vterm - eterm;
+          virpolar[1] -= h2*h2*vterm - eterm;
+          virpolar[2] -= h3*h3*vterm - eterm;
+          virpolar[3] -= h1*h2*vterm;
+          virpolar[4] -= h1*h3*vterm;
+          virpolar[5] -= h2*h3*vterm;
         }
       }
 
@@ -2189,12 +2189,12 @@ void PairAmoeba::polar_kspace()
             qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
           eterm = 0.5 * felec * expterm * struc2;
           vterm = (2.0/hsq) * (1.0-term) * eterm;
-          virpolar[0] += h1*h1*vterm - eterm;
-          virpolar[1] += h2*h2*vterm - eterm;
-          virpolar[2] += h3*h3*vterm - eterm;
-          virpolar[3] += h1*h2*vterm;
-          virpolar[4] += h1*h3*vterm;
-          virpolar[5] += h2*h3*vterm;
+          virpolar[0] -= h1*h1*vterm - eterm;
+          virpolar[1] -= h2*h2*vterm - eterm;
+          virpolar[2] -= h3*h3*vterm - eterm;
+          virpolar[3] -= h1*h2*vterm;
+          virpolar[4] -= h1*h3*vterm;
+          virpolar[5] -= h2*h3*vterm;
         }
       }
     }
@@ -2203,12 +2203,12 @@ void PairAmoeba::polar_kspace()
 
   // increment the total internal virial tensor components
 
-  virpolar[0] += vxx;
-  virpolar[1] += vyy;
-  virpolar[2] += vzz;
-  virpolar[3] += vxy;
-  virpolar[4] += vxz;
-  virpolar[5] += vyz;
+  virpolar[0] -= vxx;
+  virpolar[1] -= vyy;
+  virpolar[2] -= vzz;
+  virpolar[3] -= vxy;
+  virpolar[4] -= vxz;
+  virpolar[5] -= vyz;
 
   // deallocation of local arrays, some from induce
 

src/AMOEBA/amoeba_repulsion.cpp

@@ -361,12 +361,12 @@ void PairAmoeba::repulsion()
       vyz = -0.5 * (zr*frcy+yr*frcz);
       vzz = -zr * frcz;
 
-      virrepulse[0] += vxx;
-      virrepulse[1] += vyy;
-      virrepulse[2] += vzz;
-      virrepulse[3] += vxy;
-      virrepulse[4] += vxz;
-      virrepulse[5] += vyz;
+      virrepulse[0] -= vxx;
+      virrepulse[1] -= vyy;
+      virrepulse[2] -= vzz;
+      virrepulse[3] -= vxy;
+      virrepulse[4] -= vxz;
+      virrepulse[5] -= vyz;
 
       // energy = e
       // virial = 6-vec vir
@@ -414,12 +414,12 @@ void PairAmoeba::repulsion()
     vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
 
-    virrepulse[0] += vxx;
-    virrepulse[1] += vyy;
-    virrepulse[2] += vzz;
-    virrepulse[3] += vxy;
-    virrepulse[4] += vxz;
-    virrepulse[5] += vyz;
+    virrepulse[0] -= vxx;
+    virrepulse[1] -= vyy;
+    virrepulse[2] -= vzz;
+    virrepulse[3] -= vxy;
+    virrepulse[4] -= vxz;
+    virrepulse[5] -= vyz;
 
     // virial = 6-vec vir
     // NOTE: add tally function

src/AMOEBA/angle_amoeba.cpp

@@ -416,7 +416,13 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
     f[i4][2] -= f4[2];
   }
 
-  if (evflag) ev_tally4(i1,i2,i3,14,nlocal,newton_bond,eangle,f1,f2,f3,f4);
+  if (evflag) {
+    f1[0] = -f1[0]; f1[1] = -f1[1]; f1[2] = -f1[2]; 
+    f2[0] = -f2[0]; f2[1] = -f2[1]; f2[2] = -f2[2]; 
+    f3[0] = -f3[0]; f3[1] = -f3[1]; f3[2] = -f3[2]; 
+    f4[0] = -f4[0]; f4[1] = -f4[1]; f4[2] = -f4[2]; 
+    ev_tally4(i1,i2,i3,14,nlocal,newton_bond,eangle,f1,f2,f3,f4);
+  }
 }
 
 /* ---------------------------------------------------------------------- */

src/AMOEBA/fix_amoeba_pitorsion.cpp

@@ -555,12 +555,12 @@ void FixAmoebaPiTorsion::post_force(int vflag)
       vxterm = dedxid + dedxia + dedxib;
       vyterm = dedyid + dedyia + dedyib;
       vzterm = dedzid + dedzia + dedzib;
-      v[0] = xdc*vxterm + xcp*dedxip - xqd*dedxiq;
-      v[1] = ydc*vyterm + ycp*dedyip - yqd*dedyiq;
-      v[2] = zdc*vzterm + zcp*dedzip - zqd*dedziq;
-      v[3] = ydc*vxterm + ycp*dedxip - yqd*dedxiq;
-      v[4] = zdc*vxterm + zcp*dedxip - zqd*dedxiq;
-      v[5] = zdc*vyterm + zcp*dedyip - zqd*dedyiq;
+      v[0] = -xdc*vxterm - xcp*dedxip + xqd*dedxiq;
+      v[1] = -ydc*vyterm - ycp*dedyip + yqd*dedyiq;
+      v[2] = -zdc*vzterm - zcp*dedzip + zqd*dedziq;
+      v[3] = -ydc*vxterm - ycp*dedxip + yqd*dedxiq;
+      v[4] = -zdc*vxterm - zcp*dedxip + zqd*dedxiq;
+      v[5] = -zdc*vyterm - zcp*dedyip + zqd*dedyiq;
 
       ev_tally(nlist,list,6.0,e,v);
     }

src/AMOEBA/improper_amoeba.cpp

@@ -227,9 +227,13 @@ void ImproperAmoeba::compute(int eflag, int vflag)
       f[ic][2] -= fc[2];
     }
 
-    if (evflag)
+    if (evflag) {
+      fd[0] = -fd[0]; fd[1] = -fd[1]; fd[2] = -fd[2]; 
+      fa[0] = -fa[0]; fa[1] = -fa[1]; fa[2] = -fa[2]; 
+      fc[0] = -fc[0]; fc[1] = -fc[1]; fc[2] = -fc[2]; 
       ev_tally(id,ib,ia,ic,nlocal,newton_bond,e,fd,fa,fc,
                xdb,ydb,zdb,xab,yab,zab,xic-xia,yic-yia,zic-zia);
+    }
   }
 }