diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index 85013ddd9b753281b454508e22649c78e1d2557e..b96e4c99af9893f644459e79b36b0bd87e90f865 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -342,8 +342,8 @@ void DihedralClass2Kokkos<DeviceType>::operator()(TagDihedralClass2Compute<NEWTO
const F_FLOAT dphi3 = 3.0*phi - d_phi3[type];
if (eflag) edihedral = d_k1[type]*(1.0 - cos(dphi1)) +
- d_k2[type]*(1.0 - cos(dphi2)) +
- d_k3[type]*(1.0 - cos(dphi3));
+ d_k2[type]*(1.0 - cos(dphi2)) +
+ d_k3[type]*(1.0 - cos(dphi3));
const F_FLOAT de_dihedral = d_k1[type]*sin(dphi1) + 2.0*d_k2[type]*sin(dphi2) +
3.0*d_k3[type]*sin(dphi3);
@@ -430,11 +430,11 @@ void DihedralClass2Kokkos<DeviceType>::operator()(TagDihedralClass2Compute<NEWTO
dthetadr[1][1][2] = sc2 * ((t2 * vb2z) + (vb3z * r12c2));
dthetadr[1][2][0] = sc2 * ((-t2 * vb2x) - (vb3x * r12c2) +
- (t4 * vb3x) + (vb2x * r12c2));
+ (t4 * vb3x) + (vb2x * r12c2));
dthetadr[1][2][1] = sc2 * ((-t2 * vb2y) - (vb3y * r12c2) +
- (t4 * vb3y) + (vb2y * r12c2));
+ (t4 * vb3y) + (vb2y * r12c2));
dthetadr[1][2][2] = sc2 * ((-t2 * vb2z) - (vb3z * r12c2) +
- (t4 * vb3z) + (vb2z * r12c2));
+ (t4 * vb3z) + (vb2z * r12c2));
dthetadr[1][3][0] = -sc2 * ((t4 * vb3x) + (vb2x * r12c2));
dthetadr[1][3][1] = -sc2 * ((t4 * vb3y) + (vb2y * r12c2));
@@ -961,4 +961,3 @@ template class DihedralClass2Kokkos<LMPDeviceType>;
template class DihedralClass2Kokkos<LMPHostType>;
#endif
}
-
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index cb9c379f9cc49bc0f3b067c145956e507ee58706..f6f6ebd6a2988e1faa00495d348818d2579aea47 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -521,7 +521,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
if (rsq < cut_ljsqi[typej]) { // lj
if (order6) { // long-range lj
- if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space
+ if(!ndisptablebits || rsq <= tabinnerdispsq) { // series real space
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*lj4i[typej];
@@ -539,7 +539,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
- else { // table real space
+ else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@@ -549,7 +549,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag)
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej];
if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej];
if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];
@@ -905,7 +905,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag)
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
- else { // table real space
+ else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@@ -915,7 +915,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag)
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]-respa_lj;
if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]-respa_lj;
if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];
diff --git a/src/KSPACE/pair_lj_long_tip4p_long.cpp b/src/KSPACE/pair_lj_long_tip4p_long.cpp
index 1b0eb12e2c256423568c1984cdfb2742dfcd9fd1..6dd552c819d2bbd918508240ae5fe2a03c2f7015 100644
--- a/src/KSPACE/pair_lj_long_tip4p_long.cpp
+++ b/src/KSPACE/pair_lj_long_tip4p_long.cpp
@@ -186,9 +186,9 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
- if (rsq < cut_ljsq[itype][jtype]) { // lj
+ if (rsq < cut_ljsq[itype][jtype]) { // lj
r2inv = 1.0/rsq;
- if (order6) { // long-range lj
+ if (order6) { // long-range lj
if (!ndisptablebits || rsq <= tabinnerdispsq) {
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
@@ -199,7 +199,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
if (eflag)
evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
@@ -217,20 +217,20 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype];
if (eflag) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype];
if (eflag) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
}
}
}
- else { // cut lj
+ else { // cut lj
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (eflag) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (eflag)
@@ -320,7 +320,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
- // evdwl,0.0,cforce,delx,dely,delz);
+ // evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@@ -441,7 +441,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
}
- vlist[n++] = j;
+ vlist[n++] = j;
vlist[n++] = jH1;
vlist[n++] = jH2;
}
@@ -575,7 +575,7 @@ void PairLJLongTIP4PLong::compute_inner()
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- else { // special case
+ else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
@@ -649,7 +649,7 @@ void PairLJLongTIP4PLong::compute_inner()
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
- // evdwl,0.0,cforce,delx,dely,delz);
+ // evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@@ -828,7 +828,7 @@ void PairLJLongTIP4PLong::compute_middle()
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- else { // special case
+ else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
@@ -910,7 +910,7 @@ void PairLJLongTIP4PLong::compute_middle()
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
- // evdwl,0.0,cforce,delx,dely,delz);
+ // evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@@ -1108,7 +1108,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
respa_coul = 0;
respa_lj = 0;
- if (rsq < cut_ljsq[itype][jtype]) { // lj
+ if (rsq < cut_ljsq[itype][jtype]) { // lj
frespa = 1.0; // check whether and how to compute respa corrections
respa_flag = rsq < cut_in_on_sq ? 1 : 0;
if (respa_flag && (rsq > cut_in_off_sq)) {
@@ -1138,7 +1138,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
}
}
- else { // table real space
+ else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@@ -1147,7 +1147,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]-respa_lj;
if (eflag) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype]-respa_lj;
if (eflag) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
@@ -1417,7 +1417,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
v[4] += x[j][0]*fO[2] + xH1[0]*fH[2] + xH2[0]*fH[2];
v[5] += x[j][1]*fO[2] + xH1[1]*fH[2] + xH2[1]*fH[2];
}
- vlist[n++] = j;
+ vlist[n++] = j;
vlist[n++] = jH1;
vlist[n++] = jH2;
}
diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp
index 18e77946e85264d6433471e19846ee4a280e897a..88a7040d761d6127bd2f08a3e727dcbfd9b7f169 100644
--- a/src/MANYBODY/pair_vashishta_table.cpp
+++ b/src/MANYBODY/pair_vashishta_table.cpp
@@ -141,7 +141,7 @@ void PairVashishtaTable::compute(int eflag, int vflag)
f[j][2] -= delz*fpair;
if (evflag) ev_tally(i,j,nlocal,newton_pair,
- evdwl,0.0,fpair,delx,dely,delz);
+ evdwl,0.0,fpair,delx,dely,delz);
}
jnumm1 = numshort - 1;
diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp
index 1f4a588913373360df64d8e572305f8e370d654f..0cb0f96aa8d722bffed2edb04999cb7a36c41217 100644
--- a/src/MISC/fix_orient_bcc.cpp
+++ b/src/MISC/fix_orient_bcc.cpp
@@ -15,7 +15,7 @@
Contributing authors: Koenraad Janssens and David Olmsted (SNL)
Modification for bcc provided by: Tegar Wicaksono (UBC)
For a tutorial, please see "Order parameters of crystals in LAMMPS"
- (https://dx.doi.org/10.6084/m9.figshare.1488628.v1
+ (https://dx.doi.org/10.6084/m9.figshare.1488628.v1
------------------------------------------------------------------------- */
#include <math.h>
diff --git a/src/OPT/pair_lj_long_coul_long_opt.cpp b/src/OPT/pair_lj_long_coul_long_opt.cpp
index 678d2d8bc404581f7ede6e3e78ddd341cf434485..c5756cbecc6de1613222e7163e43db7bf0885232 100644
--- a/src/OPT/pair_lj_long_coul_long_opt.cpp
+++ b/src/OPT/pair_lj_long_coul_long_opt.cpp
@@ -617,7 +617,7 @@ void PairLJLongCoulLongOpt::eval()
if (rsq < cut_ljsqi[typej]) { // lj
if (ORDER6) { // long-range lj
- if(!LJTABLE || rsq <= tabinnerdispsq) { // series real space
+ if(!LJTABLE || rsq <= tabinnerdispsq) { // series real space
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*lj4i[typej];
@@ -635,7 +635,7 @@ void PairLJLongCoulLongOpt::eval()
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
- else { // table real space
+ else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@@ -645,7 +645,7 @@ void PairLJLongCoulLongOpt::eval()
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej];
if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej];
if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];
@@ -824,7 +824,7 @@ void PairLJLongCoulLongOpt::eval_outer()
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
- else { // table real space
+ else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@@ -834,7 +834,7 @@ void PairLJLongCoulLongOpt::eval_outer()
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]-respa_lj;
if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]-respa_lj;
if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];
diff --git a/src/QEQ/fix_qeq.h b/src/QEQ/fix_qeq.h
index ed87412284692bc9952a28cb123816c01b9e74cd..2a022d28a9f4b3e042b54f6d97fd1a8ad7399ac8 100644
--- a/src/QEQ/fix_qeq.h
+++ b/src/QEQ/fix_qeq.h
@@ -64,8 +64,8 @@ class FixQEq : public Fix {
double swa, swb; // lower/upper Taper cutoff radius
double Tap[8]; // Taper function
double tolerance; // tolerance for the norm of the rel residual in CG
- int maxiter; // maximum number of QEq iterations
- double cutoff, cutoff_sq; // neighbor cutoff
+ int maxiter; // maximum number of QEq iterations
+ double cutoff, cutoff_sq; // neighbor cutoff
double *chi,*eta,*gamma,*zeta,*zcore; // qeq parameters
double *chizj;
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index c6c926668868ff0f0b82a9dfee361da189df80a8..0e05685dba4ac546c5e3d6b1f63844921309eddb 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -270,9 +270,9 @@ void FixRigidNH::init()
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"deform") == 0) {
- int *dimflag = ((FixDeform *) modify->fix[i])->dimflag;
- if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
- (p_flag[2] && dimflag[2]))
+ int *dimflag = ((FixDeform *) modify->fix[i])->dimflag;
+ if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
+ (p_flag[2] && dimflag[2]))
error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
"same component of stress tensor");
}
@@ -1399,4 +1399,3 @@ void FixRigidNH::deallocate_order()
delete [] wdti2;
delete [] wdti4;
}
-
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 71f7075339c8050f8955af48a38d340b4723124a..50777766fe33b2e6a38a13ea2fbb42b037785e58 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -268,9 +268,9 @@ void FixRigidNHSmall::init()
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"deform") == 0) {
- int *dimflag = ((FixDeform *) modify->fix[i])->dimflag;
- if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
- (p_flag[2] && dimflag[2]))
+ int *dimflag = ((FixDeform *) modify->fix[i])->dimflag;
+ if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
+ (p_flag[2] && dimflag[2]))
error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
"same component of stress tensor");
}
diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp
index 7608e42631ce88625bb6e7302fd00c30590d803a..2404005fdf695e9387b1a6d7a9ed5bc65262a23a 100644
--- a/src/USER-MEAMC/pair_meamc.cpp
+++ b/src/USER-MEAMC/pair_meamc.cpp
@@ -567,7 +567,7 @@ void PairMEAMC::read_files(char *globalfile, char *userfile)
// map lattce_meam value to an integer
- if (which == 4) {
+ if (which == 4) {
if (strcmp(params[nparams-1],"fcc") == 0) value = FCC;
else if (strcmp(params[nparams-1],"bcc") == 0) value = BCC;
else if (strcmp(params[nparams-1],"hcp") == 0) value = HCP;
diff --git a/src/USER-MISC/fix_ave_correlate_long.cpp b/src/USER-MISC/fix_ave_correlate_long.cpp
index f1a8a07cd6729616ad081e829646b1ed3e2b1deb..f8d2e80352c3856743383302567d4f132b8cf8b3 100644
--- a/src/USER-MISC/fix_ave_correlate_long.cpp
+++ b/src/USER-MISC/fix_ave_correlate_long.cpp
@@ -699,8 +699,8 @@ double FixAveCorrelateLong::memory_usage() {
// ncorrelation: numcorrelators x p
// naccumulator: numcorrelators
// insertindex: numcorrelators
- // t: numcorrelators x p
- // f: npair x numcorrelators x p
+ // t: numcorrelators x p
+ // f: npair x numcorrelators x p
double bytes = (4*npair*numcorrelators*p + 2*npair*numcorrelators
+ numcorrelators*p)*sizeof(double)
+ numcorrelators*p*sizeof(unsigned long int)
diff --git a/src/USER-MISC/pair_srp.cpp b/src/USER-MISC/pair_srp.cpp
index 46c53349fab8de3d29648667d9b34de8cdfced03..69c7e6b0be377270492521515561c7985b669541 100644
--- a/src/USER-MISC/pair_srp.cpp
+++ b/src/USER-MISC/pair_srp.cpp
@@ -290,7 +290,7 @@ void PairSRP::compute(int eflag, int vflag)
dij = sqrt(dijsq);
if (dij < SMALL)
- continue; // dij can be 0.0 with soft potentials
+ continue; // dij can be 0.0 with soft potentials
wd = 1.0 - dij / cut[bptype][bptype];
fpair = a0[bptype][bptype] * wd / dij;
diff --git a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp
index 3b4d6161491c89b3c731743dc9e2dd8ea6eb3372..45797b289742084081cc6c874450859c48f3c441 100644
--- a/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_tip4p_cut_omp.cpp
@@ -424,7 +424,7 @@ void PairLJCutTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr)
}
if (EFLAG) {
- ecoul = qqrd2e * qtmp * q[j] / r;
+ ecoul = qqrd2e * qtmp * q[j] / r;
ecoul *= factor_coul;
} else ecoul = 0.0;
diff --git a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
index 7689d2783bdd2573cfd6693fd9ddbf04709fc827..f4b5071afbfe8eaadad74691d2bc113023223e02 100644
--- a/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_long_tip4p_long_omp.cpp
@@ -808,9 +808,9 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
- if (rsq < cut_ljsq[itype][jtype]) { // lj
+ if (rsq < cut_ljsq[itype][jtype]) { // lj
r2inv = 1.0/rsq;
- if (ORDER6) { // long-range lj
+ if (ORDER6) { // long-range lj
if (!LJTABLE || rsq <= tabinnerdispsq) {
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
@@ -821,7 +821,7 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
if (EFLAG)
evdwl = rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2;
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[jtype];
@@ -839,20 +839,20 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype];
if (EFLAG) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype];
if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
}
}
}
- else { // cut lj
+ else { // cut lj
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (EFLAG) evdwl = rn*(rn*lj3i[jtype]-lj4i[jtype])-offseti[jtype];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
if (EFLAG)
@@ -942,7 +942,7 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
- // evdwl,0.0,cforce,delx,dely,delz);
+ // evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@@ -1193,7 +1193,7 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- else { // special case
+ else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
@@ -1267,7 +1267,7 @@ void PairLJLongTIP4PLongOMP::eval_inner(int iifrom, int iito, ThrData * const th
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
- // evdwl,0.0,cforce,delx,dely,delz);
+ // evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@@ -1447,7 +1447,7 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
r2inv = 1.0/rsq;
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) forcelj = rn*(rn*lj1i[jtype]-lj2i[jtype]);
- else { // special case
+ else { // special case
register double f = special_lj[ni];
forcelj = f*rn*(rn*lj1i[jtype]-lj2i[jtype]);
}
@@ -1529,7 +1529,7 @@ void PairLJLongTIP4PLongOMP::eval_middle(int iifrom, int iito, ThrData * const t
cforce = forcecoul * r2inv;
//if (evflag) ev_tally(i,j,nlocal,newton_pair,
- // evdwl,0.0,cforce,delx,dely,delz);
+ // evdwl,0.0,cforce,delx,dely,delz);
// if i,j are not O atoms, force is applied directly
// if i or j are O atoms, force is on fictitious atom & partitioned
@@ -1715,7 +1715,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
respa_coul = 0;
respa_lj = 0;
- if (rsq < cut_ljsq[itype][jtype]) { // lj
+ if (rsq < cut_ljsq[itype][jtype]) { // lj
frespa = 1.0; // check whether and how to compute respa corrections
respa_flag = rsq < cut_in_on_sq ? 1 : 0;
if (respa_flag && (rsq > cut_in_off_sq)) {
@@ -1745,7 +1745,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
evdwl = f*rn*lj3i[jtype]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[jtype];
}
}
- else { // table real space
+ else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@@ -1754,7 +1754,7 @@ void PairLJLongTIP4PLongOMP::eval_outer(int iifrom, int iito, ThrData * const th
forcelj = (rn*=rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]-respa_lj;
if (EFLAG) evdwl = rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype];
}
- else { // special case
+ else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
forcelj = f*(rn *= rn)*lj1i[jtype]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[jtype]+t*lj2i[jtype]-respa_lj;
if (EFLAG) evdwl = f*rn*lj3i[jtype]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[jtype]+t*lj4i[jtype];
diff --git a/src/USER-OMP/pair_tip4p_cut_omp.cpp b/src/USER-OMP/pair_tip4p_cut_omp.cpp
index 3edd2b688fee4e22fd4335d4b7c347d23cfaeb2f..c3662ad642a1f1883012e5189d32b09931eef662 100644
--- a/src/USER-OMP/pair_tip4p_cut_omp.cpp
+++ b/src/USER-OMP/pair_tip4p_cut_omp.cpp
@@ -395,7 +395,7 @@ void PairTIP4PCutOMP::eval(int iifrom, int iito, ThrData * const thr)
}
if (EFLAG) {
- ecoul = qqrd2e * qtmp * q[j] / r;
+ ecoul = qqrd2e * qtmp * q[j] / r;
ecoul *= factor_coul;
} else ecoul = 0.0;
diff --git a/src/USER-QTB/fix_qtb.h b/src/USER-QTB/fix_qtb.h
index 5537ecb56ef7219032d112b63f87167542e875b8..8fd14f5c5bfead6770b55083fbfe8dcf9ad061a2 100644
--- a/src/USER-QTB/fix_qtb.h
+++ b/src/USER-QTB/fix_qtb.h
@@ -47,22 +47,22 @@ class FixQTB : public Fix {
private:
// qtb parameters
- int counter_mu; // counter l and mu
- double t_period, fric_coef; // friction coefficient
- int seed; // seed for the random number generator
- double f_max; // frequency cutoff
- int N_f; // number of frequency grid
- double t_target; // target qtb temperature
+ int counter_mu; // counter l and mu
+ double t_period, fric_coef; // friction coefficient
+ int seed; // seed for the random number generator
+ double f_max; // frequency cutoff
+ int N_f; // number of frequency grid
+ double t_target; // target qtb temperature
char *id_temp;
class Compute *temperature;
- double h_timestep; // time step to update the random forces
- int alpha; // number of time steps to update the random forces
- class RanMars *random; // random number generator
- double *gfactor1,*gfactor3; // factors of frictions and random forces
- double *omega_H,*time_H; // H gives the desired power spectrum
- double **random_array_0, **random_array_1, **random_array_2; // random number arrays give independence between atoms and directions
+ double h_timestep; // time step to update the random forces
+ int alpha; // number of time steps to update the random forces
+ class RanMars *random; // random number generator
+ double *gfactor1,*gfactor3; // factors of frictions and random forces
+ double *omega_H,*time_H; // H gives the desired power spectrum
+ double **random_array_0, **random_array_1, **random_array_2; // random number arrays give independence between atoms and directions
int nlevels_respa;
- double **fran, fsum[3], fsumall[3]; // random forces and their sums
+ double **fran, fsum[3], fsumall[3]; // random forces and their sums
};
}
diff --git a/src/USER-SMD/pair_smd_triangulated_surface.h b/src/USER-SMD/pair_smd_triangulated_surface.h
index c1eba7804ef69fa769a203107453383c9727cd6e..f5772e0ead963d0954453b7cbdb3f0d506792dd6 100644
--- a/src/USER-SMD/pair_smd_triangulated_surface.h
+++ b/src/USER-SMD/pair_smd_triangulated_surface.h
@@ -50,7 +50,7 @@ class PairTriSurf : public Pair {
void init_list(int, class NeighList *);
virtual double memory_usage();
void PointTriangleDistance(const Eigen::Vector3d P, const Eigen::Vector3d TRI1, const Eigen::Vector3d TRI2, const Eigen::Vector3d TRI3,
- Eigen::Vector3d &CP, double &dist);
+ Eigen::Vector3d &CP, double &dist);
double clamp(const double a, const double min, const double max);
void *extract(const char *, int &);
@@ -71,4 +71,3 @@ class PairTriSurf : public Pair {
#endif
#endif
-
diff --git a/src/USER-SMTBQ/pair_smtbq.h b/src/USER-SMTBQ/pair_smtbq.h
index 25dfe98888325ee3be02f211796c79ee01d2aa7a..ac8ed70ac0d2cbdc284ad884402e1c88a13f7443 100644
--- a/src/USER-SMTBQ/pair_smtbq.h
+++ b/src/USER-SMTBQ/pair_smtbq.h
@@ -65,7 +65,7 @@ protected:
char *QEqMode; // name of QEqMode
char *Bavard; // Verbose parameter
char *writepot; // write or not the electronegativity component
- char *writeenerg; // write or not the energy component
+ char *writeenerg; // write or not the energy component
char *QInitMode; // mode of initialization of charges
double zlim1QEq; // z limit for QEq equilibration
double zlim2QEq; // z limit for QEq equilibration
@@ -73,8 +73,8 @@ protected:
int *map; // mapping from atom types to elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
- int maxintparam; // max # of interaction sets
- int maxintsm; // max # of interaction SM
+ int maxintparam; // max # of interaction sets
+ int maxintsm; // max # of interaction SM
double r1Coord,r2Coord;
Param *params; // parameter set for an I atom
Intparam *intparams; // parameter set for an I interaction
diff --git a/src/comm_tiled.h b/src/comm_tiled.h
index 5d0fae1269432e0a8cf51711294f2c2ad052f7e0..40738d308aeb0294388183c1d6f31224e84ee10b 100644
--- a/src/comm_tiled.h
+++ b/src/comm_tiled.h
@@ -97,8 +97,8 @@ class CommTiled : public Comm {
struct RCBinfo {
double mysplit[3][2]; // fractional RCB bounding box for one proc
- double cutfrac; // fractional position of cut this proc owns
- int dim; // dimension = 0/1/2 of cut
+ double cutfrac; // fractional position of cut this proc owns
+ int dim; // dimension = 0/1/2 of cut
};
RCBinfo *rcbinfo; // list of RCB info for all procs
diff --git a/src/kspace.h b/src/kspace.h
index 5a2e5b78840456b2b4b555ef9f7f8eb47d70b66c..28c7bcef2a489a12621ad34c116322ef91ee2d14 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -68,7 +68,7 @@ class KSpace : protected Pointers {
// dispersion solver (force units)
double accuracy_kspace_6; // reciprocal space accuracy for
// dispersion solver (force units)
- int auto_disp_flag; // use automatic parameter generation for pppm/disp
+ int auto_disp_flag; // use automatic parameter generation for pppm/disp
double two_charge_force; // force in user units of two point
// charges separated by 1 Angstrom
diff --git a/src/region.h b/src/region.h
index 7e8c45cb2ea91360ceffdf3dfe0b735a61b0684c..6a3806fed79cb37da1e270924b0d8d88df062f3f 100644
--- a/src/region.h
+++ b/src/region.h
@@ -31,8 +31,8 @@ class Region : protected Pointers {
int varshape; // 1 if region shape changes over time
int dynamic; // 1 if position/orient changes over time
int moveflag,rotateflag; // 1 if position/orientation changes
- int openflag; // 1 if any face is open
- int open_faces[6]; // flags for which faces are open
+ int openflag; // 1 if any face is open
+ int open_faces[6]; // flags for which faces are open
int copymode; // 1 if copy of original class
@@ -43,20 +43,20 @@ class Region : protected Pointers {
double r; // distance between particle & surf, r > 0.0
double delx,dely,delz; // vector from surface pt to particle
double radius; // curvature of region at contact point
- int iwall; // unique id of wall for storing shear history
+ int iwall; // unique id of wall for storing shear history
int varflag; // 1 if wall can be variable-controlled
};
Contact *contact; // list of contacts
int cmax; // max # of contacts possible with region
- int tmax; // max # of touching contacts possible
+ int tmax; // max # of touching contacts possible
// motion attributes of region
// public so can be accessed by other classes
double dx,dy,dz,theta; // current displacement and orientation
- double v[3]; // translational velocity
- double rpoint[3]; // current origin of rotation axis
- double omega[3]; // angular velocity
+ double v[3]; // translational velocity
+ double rpoint[3]; // current origin of rotation axis
+ double omega[3]; // angular velocity
double rprev; // speed of time-dependent radius, if applicable
double xcenter[3]; // translated/rotated center of cylinder/sphere (only used if varshape)
double prev[5]; // stores displacement (X3), angle and if