remove more duplicate semicolons
This commit is contained in:
@ -1910,7 +1910,7 @@ void PairBodyRoundedPolyhedron::inside_polygon(int ibody, int face_index,
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iffirst = facfirst[ibody];
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iffirst = facfirst[ibody];
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rradi = rounded_radius[ibody];
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rradi = rounded_radius[ibody];
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double rradsq = rradi*rradi;
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double rradsq = rradi*rradi;
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anglesum1 = anglesum2 = 0;;
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anglesum1 = anglesum2 = 0;
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for (i = 0; i < MAX_FACE_SIZE; i++) {
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for (i = 0; i < MAX_FACE_SIZE; i++) {
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npi1 = static_cast<int>(face[iffirst+face_index][i]);
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npi1 = static_cast<int>(face[iffirst+face_index][i]);
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if (npi1 < 0) break;
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if (npi1 < 0) break;
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@ -146,7 +146,7 @@ void BondOxdnaFene::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, doub
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void BondOxdnaFene::compute(int eflag, int vflag)
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void BondOxdnaFene::compute(int eflag, int vflag)
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{
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{
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int a, b, in, type;
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int a, b, in, type;
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double delf[3], delta[3], deltb[3]; // force, torque increment;;
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double delf[3], delta[3], deltb[3]; // force, torque increment
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double delr[3], ebond, fbond;
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double delr[3], ebond, fbond;
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double rsq, Deltasq, rlogarg;
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double rsq, Deltasq, rlogarg;
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double r, rr0, rr0sq;
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double r, rr0, rr0sq;
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@ -612,7 +612,7 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg)
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(0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) -
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(0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) -
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k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one);
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k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one);
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cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;;
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cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;
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b_cxst_hi_one = 0.25 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one)/
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b_cxst_hi_one = 0.25 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one)/
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(0.5 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one) -
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(0.5 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one) -
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@ -79,7 +79,7 @@ void PairOxdna2Dh::compute_interaction_sites(double e1[3],
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void PairOxdna2Dh::compute(int eflag, int vflag)
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void PairOxdna2Dh::compute(int eflag, int vflag)
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{
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{
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double delf[3],delta[3],deltb[3]; // force, torque increment;;
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double delf[3],delta[3],deltb[3]; // force, torque increment
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double rtmp_s[3],delr[3];
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double rtmp_s[3],delr[3];
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double evdwl,fpair,factor_lj;
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double evdwl,fpair,factor_lj;
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double r,rsq,rinv;
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double r,rsq,rinv;
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@ -749,7 +749,7 @@ void PairOxdnaCoaxstk::coeff(int narg, char **arg)
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(0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) -
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(0.5 * (cut_cxst_lo_one - cut_cxst_0_one) * (cut_cxst_lo_one - cut_cxst_0_one) -
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k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one);
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k_cxst_one * 0.5 * (cut_cxst_0_one -cut_cxst_c_one) * (cut_cxst_0_one - cut_cxst_c_one)/k_cxst_one);
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cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;;
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cut_cxst_lc_one = cut_cxst_lo_one - 0.5 * (cut_cxst_lo_one - cut_cxst_0_one)/b_cxst_lo_one;
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b_cxst_hi_one = 0.25 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one)/
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b_cxst_hi_one = 0.25 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one)/
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(0.5 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one) -
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(0.5 * (cut_cxst_hi_one - cut_cxst_0_one) * (cut_cxst_hi_one - cut_cxst_0_one) -
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@ -696,7 +696,7 @@ void PairOxdnaXstk::coeff(int narg, char **arg)
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(0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) -
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(0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) -
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k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
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k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
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cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;;
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cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;
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b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/
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b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/
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(0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) -
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(0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) -
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@ -639,7 +639,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg)
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(0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) -
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(0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) -
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k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
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k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one);
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cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;;
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cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;
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b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/
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b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/
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(0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) -
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(0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) -
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@ -288,7 +288,7 @@ void ComputeADF::init()
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rcutinnerk[0] = 0.0;
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rcutinnerk[0] = 0.0;
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rcutouterj[0] = force->pair->cutforce;
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rcutouterj[0] = force->pair->cutforce;
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rcutouterk[0] = force->pair->cutforce;
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rcutouterk[0] = force->pair->cutforce;
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maxouter = force->pair->cutforce;;
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maxouter = force->pair->cutforce;
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} else {
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} else {
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for (int m = 0; m < ntriples; m++) {
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for (int m = 0; m < ntriples; m++) {
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maxouter = MAX(rcutouterj[m],maxouter);
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maxouter = MAX(rcutouterj[m],maxouter);
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@ -1046,7 +1046,7 @@ int xdr3dfcoord(XDR *xdrs, float *fp, int *size, float *precision)
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sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx];
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sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx];
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}
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}
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}
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}
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if (buf[1] != 0) buf[0]++;;
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if (buf[1] != 0) buf[0]++;
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xdr_int(xdrs, &(buf[0])); /* buf[0] holds the length in bytes */
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xdr_int(xdrs, &(buf[0])); /* buf[0] holds the length in bytes */
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return errval * (xdr_opaque(xdrs, (caddr_t)&(buf[3]), (u_int)buf[0]));
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return errval * (xdr_opaque(xdrs, (caddr_t)&(buf[3]), (u_int)buf[0]));
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} else {
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} else {
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@ -116,7 +116,7 @@ void FixWallEES::wall_particle(int m, int which, double coord)
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nhat[(dim+2)%3] = 0 ;
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nhat[(dim+2)%3] = 0 ;
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double* shape = bonus[ellipsoid[i]].shape;;
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double* shape = bonus[ellipsoid[i]].shape;
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MathExtra::quat_to_mat(bonus[ellipsoid[i]].quat,A);
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MathExtra::quat_to_mat(bonus[ellipsoid[i]].quat,A);
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MathExtra::transpose_matvec(A,nhat,tempvec);
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MathExtra::transpose_matvec(A,nhat,tempvec);
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for (int k = 0; k<3; k++) {
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for (int k = 0; k<3; k++) {
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@ -62,7 +62,7 @@ fbi(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
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list->inum = nlocal;
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list->inum = nlocal;
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list->gnum = 0;
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list->gnum = 0;
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int host_start = _fix->host_start_neighbor();;
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int host_start = _fix->host_start_neighbor();
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const int off_end = _fix->offload_end_neighbor();
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const int off_end = _fix->offload_end_neighbor();
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#ifdef _LMP_INTEL_OFFLOAD
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#ifdef _LMP_INTEL_OFFLOAD
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@ -1478,7 +1478,7 @@ void PPPMDispIntel::fieldforce_c_ik(IntelBuffers<flt_t,acc_t> * /*buffers*/)
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int nxsum = nx + nlower;
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int nxsum = nx + nlower;
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int nysum = ny + nlower;
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int nysum = ny + nlower;
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int nzsum = nz + nlower;;
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int nzsum = nz + nlower;
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FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
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FFT_SCALAR dx = nx+fshiftone - (x[i][0]-lo0)*xi;
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FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
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FFT_SCALAR dy = ny+fshiftone - (x[i][1]-lo1)*yi;
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@ -116,22 +116,22 @@ void AtomVecDPDKokkos::grow_pointers()
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d_dpdTheta = atomKK->k_dpdTheta.d_view;
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d_dpdTheta = atomKK->k_dpdTheta.d_view;
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h_dpdTheta = atomKK->k_dpdTheta.h_view;
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h_dpdTheta = atomKK->k_dpdTheta.h_view;
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uCond = atomKK->uCond;
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uCond = atomKK->uCond;
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d_uCond = atomKK->k_uCond.d_view;;
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d_uCond = atomKK->k_uCond.d_view;
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h_uCond = atomKK->k_uCond.h_view;
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h_uCond = atomKK->k_uCond.h_view;
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uMech = atomKK->uMech;
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uMech = atomKK->uMech;
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d_uMech = atomKK->k_uMech.d_view;;
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d_uMech = atomKK->k_uMech.d_view;
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h_uMech = atomKK->k_uMech.h_view;
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h_uMech = atomKK->k_uMech.h_view;
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uChem = atomKK->uChem;
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uChem = atomKK->uChem;
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d_uChem = atomKK->k_uChem.d_view;;
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d_uChem = atomKK->k_uChem.d_view;
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h_uChem = atomKK->k_uChem.h_view;
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h_uChem = atomKK->k_uChem.h_view;
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uCG = atomKK->uCG;
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uCG = atomKK->uCG;
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d_uCG = atomKK->k_uCG.d_view;;
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d_uCG = atomKK->k_uCG.d_view;
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h_uCG = atomKK->k_uCG.h_view;
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h_uCG = atomKK->k_uCG.h_view;
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uCGnew = atomKK->uCGnew;
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uCGnew = atomKK->uCGnew;
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d_uCGnew = atomKK->k_uCGnew.d_view;;
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d_uCGnew = atomKK->k_uCGnew.d_view;
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h_uCGnew = atomKK->k_uCGnew.h_view;
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h_uCGnew = atomKK->k_uCGnew.h_view;
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duChem = atomKK->duChem;
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duChem = atomKK->duChem;
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d_duChem = atomKK->k_duChem.d_view;;
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d_duChem = atomKK->k_duChem.d_view;
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h_duChem = atomKK->k_duChem.h_view;
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h_duChem = atomKK->k_duChem.h_view;
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}
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}
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@ -265,9 +265,9 @@ void DihedralHarmonicKokkos<DeviceType>::operator()(TagDihedralHarmonicCompute<N
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const F_FLOAT df = -d_k[type] * df1;
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const F_FLOAT df = -d_k[type] * df1;
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const F_FLOAT sx2 = df*dtgx;;
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const F_FLOAT sx2 = df*dtgx;
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const F_FLOAT sy2 = df*dtgy;;
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const F_FLOAT sy2 = df*dtgy;
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const F_FLOAT sz2 = df*dtgz;;
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const F_FLOAT sz2 = df*dtgz;
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F_FLOAT f1[3],f2[3],f3[3],f4[3];
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F_FLOAT f1[3],f2[3],f3[3],f4[3];
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f1[0] = df*dtfx;
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f1[0] = df*dtfx;
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@ -1470,7 +1470,7 @@ void FixWallGranOld::granular(double rsq, double dx, double dy, double dz,
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if (twist_model != TWIST_NONE) {
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if (twist_model != TWIST_NONE) {
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magtwist = relrot1*nx + relrot2*ny + relrot3*nz; //Omega_T (eq 29 of Marshall)
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magtwist = relrot1*nx + relrot2*ny + relrot3*nz; //Omega_T (eq 29 of Marshall)
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if (twist_model == TWIST_MARSHALL) {
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if (twist_model == TWIST_MARSHALL) {
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k_twist = 0.5*k_tangential*a*a;; // eq 32 of Marshall paper
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k_twist = 0.5*k_tangential*a*a; // eq 32 of Marshall paper
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damp_twist = 0.5*damp_tangential*a*a;
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damp_twist = 0.5*damp_tangential*a*a;
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mu_twist = TWOTHIRDS*a*tangential_coeffs[2];
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mu_twist = TWOTHIRDS*a*tangential_coeffs[2];
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}
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}
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@ -857,7 +857,7 @@ void Ewald::coeffs()
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vg[kcount][3] = -vterm*unitk[0]*k*unitk[1]*l;
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vg[kcount][3] = -vterm*unitk[0]*k*unitk[1]*l;
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vg[kcount][4] = 0.0;
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vg[kcount][4] = 0.0;
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vg[kcount][5] = 0.0;
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vg[kcount][5] = 0.0;
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kcount++;;
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kcount++;
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}
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}
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}
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}
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}
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}
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@ -230,7 +230,7 @@ void PairLJCharmmfswCoulLong::compute(int eflag, int vflag)
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evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
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evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
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(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
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(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
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evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
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evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
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(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
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(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
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evdwl = evdwl12 + evdwl6;
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evdwl = evdwl12 + evdwl6;
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} else {
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} else {
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evdwl12 = r6inv*lj3[itype][jtype]*r6inv -
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evdwl12 = r6inv*lj3[itype][jtype]*r6inv -
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@ -588,7 +588,7 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag)
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evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
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evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
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(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
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(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
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evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
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evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
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(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
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(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
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evdwl = evdwl12 + evdwl6;
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evdwl = evdwl12 + evdwl6;
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} else {
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} else {
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evdwl12 = r6inv*lj3[itype][jtype]*r6inv -
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evdwl12 = r6inv*lj3[itype][jtype]*r6inv -
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@ -1015,7 +1015,7 @@ double PairLJCharmmfswCoulLong::single(int i, int j, int itype, int jtype,
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philj12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
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philj12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
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||||||
(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
|
(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
|
||||||
philj6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
|
philj6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
|
||||||
(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
|
(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
|
||||||
philj = philj12 + philj6;
|
philj = philj12 + philj6;
|
||||||
} else {
|
} else {
|
||||||
philj12 = r6inv*lj3[itype][jtype]*r6inv -
|
philj12 = r6inv*lj3[itype][jtype]*r6inv -
|
||||||
|
|||||||
@ -3004,7 +3004,7 @@ double PPPM::memory_usage()
|
|||||||
|
|
||||||
if (group_allocate_flag) {
|
if (group_allocate_flag) {
|
||||||
bytes += (double)2 * nbrick * sizeof(FFT_SCALAR);
|
bytes += (double)2 * nbrick * sizeof(FFT_SCALAR);
|
||||||
bytes += (double)2 * nfft_both * sizeof(FFT_SCALAR);;
|
bytes += (double)2 * nfft_both * sizeof(FFT_SCALAR);
|
||||||
}
|
}
|
||||||
|
|
||||||
// two Grid3d bufs
|
// two Grid3d bufs
|
||||||
|
|||||||
@ -4651,7 +4651,7 @@ void PPPMDisp::poisson_ik(FFT_SCALAR* wk1, FFT_SCALAR* wk2,
|
|||||||
for (j = nylo_i; j <= nyhi_i; j++)
|
for (j = nylo_i; j <= nyhi_i; j++)
|
||||||
for (i = nxlo_i; i <= nxhi_i; i++) {
|
for (i = nxlo_i; i <= nxhi_i; i++) {
|
||||||
vz_brick[k][j][i] = wk2[n++];
|
vz_brick[k][j][i] = wk2[n++];
|
||||||
u_pa[k][j][i] = -wk2[n++];;
|
u_pa[k][j][i] = -wk2[n++];
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
@ -188,7 +188,7 @@ void PairLJCharmmfswCoulCharmmfsh::compute(int eflag, int vflag)
|
|||||||
evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
|
evdwl12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
|
||||||
(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
|
(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
|
||||||
evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
|
evdwl6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
|
||||||
(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
|
(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
|
||||||
evdwl = evdwl12 + evdwl6;
|
evdwl = evdwl12 + evdwl6;
|
||||||
} else {
|
} else {
|
||||||
evdwl12 = r6inv*lj3[itype][jtype]*r6inv -
|
evdwl12 = r6inv*lj3[itype][jtype]*r6inv -
|
||||||
@ -525,7 +525,7 @@ single(int i, int j, int itype, int jtype,
|
|||||||
philj12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
|
philj12 = lj3[itype][jtype]*cut_lj6*denom_lj12 *
|
||||||
(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
|
(r6inv - cut_lj6inv)*(r6inv - cut_lj6inv);
|
||||||
philj6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
|
philj6 = -lj4[itype][jtype]*cut_lj3*denom_lj6 *
|
||||||
(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);;
|
(r3inv - cut_lj3inv)*(r3inv - cut_lj3inv);
|
||||||
philj = philj12 + philj6;
|
philj = philj12 + philj6;
|
||||||
} else {
|
} else {
|
||||||
philj12 = r6inv*lj3[itype][jtype]*r6inv -
|
philj12 = r6inv*lj3[itype][jtype]*r6inv -
|
||||||
|
|||||||
@ -877,7 +877,7 @@ void FixShake::find_clusters()
|
|||||||
tagprev = tag[i] - iatom - 1;
|
tagprev = tag[i] - iatom - 1;
|
||||||
npartner[i] = atommols[imol]->nspecial[iatom][0];
|
npartner[i] = atommols[imol]->nspecial[iatom][0];
|
||||||
for (j = 0; j < npartner[i]; j++)
|
for (j = 0; j < npartner[i]; j++)
|
||||||
partner_tag[i][j] = atommols[imol]->special[iatom][j] + tagprev;;
|
partner_tag[i][j] = atommols[imol]->special[iatom][j] + tagprev;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
@ -204,7 +204,7 @@ PairSMTBQ::~PairSMTBQ()
|
|||||||
memory->destroy(potcov);
|
memory->destroy(potcov);
|
||||||
|
|
||||||
memory->destroy(nvsm);
|
memory->destroy(nvsm);
|
||||||
memory->destroy(vsm);;
|
memory->destroy(vsm);
|
||||||
memory->destroy(flag_QEq);
|
memory->destroy(flag_QEq);
|
||||||
|
|
||||||
memory->destroy(nQEqall);
|
memory->destroy(nQEqall);
|
||||||
|
|||||||
@ -378,7 +378,7 @@ void MinSpinLBFGS::calc_search_direction()
|
|||||||
scaling = maximum_rotation(g_cur);
|
scaling = maximum_rotation(g_cur);
|
||||||
|
|
||||||
for (int i = 0; i < 3 * nlocal; i++) {
|
for (int i = 0; i < 3 * nlocal; i++) {
|
||||||
p_s[i] = -g_cur[i] * factor * scaling;;
|
p_s[i] = -g_cur[i] * factor * scaling;
|
||||||
g_old[i] = g_cur[i] * factor;
|
g_old[i] = g_cur[i] * factor;
|
||||||
for (int k = 0; k < num_mem; k++) {
|
for (int k = 0; k < num_mem; k++) {
|
||||||
ds[k][i] = 0.0;
|
ds[k][i] = 0.0;
|
||||||
|
|||||||
@ -931,7 +931,7 @@ void FixAveGrid::atom2grid()
|
|||||||
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
|
vsq = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
|
||||||
if (rmass) one = rmass[i];
|
if (rmass) one = rmass[i];
|
||||||
else one = mass[type[i]];
|
else one = mass[type[i]];
|
||||||
array2d[bin[i][0]][bin[i][1]][m] += one*vsq;;
|
array2d[bin[i][0]][bin[i][1]][m] += one*vsq;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
} else {
|
} else {
|
||||||
|
|||||||
@ -567,7 +567,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
|
|||||||
// else $x becomes x followed by null char
|
// else $x becomes x followed by null char
|
||||||
// beyond = points to text following variable
|
// beyond = points to text following variable
|
||||||
|
|
||||||
int i,n,paren_count,nchars;;
|
int i,n,paren_count,nchars;
|
||||||
char immediate[256];
|
char immediate[256];
|
||||||
char *var,*value,*beyond;
|
char *var,*value,*beyond;
|
||||||
int quoteflag = 0;
|
int quoteflag = 0;
|
||||||
|
|||||||
@ -958,7 +958,7 @@ void Special::combine()
|
|||||||
|
|
||||||
void Special::angle_trim()
|
void Special::angle_trim()
|
||||||
{
|
{
|
||||||
int i,j,k,m;;
|
int i,j,k,m;
|
||||||
|
|
||||||
int *num_angle = atom->num_angle;
|
int *num_angle = atom->num_angle;
|
||||||
int *num_dihedral = atom->num_dihedral;
|
int *num_dihedral = atom->num_dihedral;
|
||||||
|
|||||||
Reference in New Issue
Block a user