/dports/science/lammps/lammps-stable_29Sep2021/tools/ch2lmp/other/ |
H A D | mkdcd_f77.f | 16 common/real_variables/ xprd, yprd, zprd, box(2,3), local 45 common/real_variables/ xprd, yprd, zprd, box(2,3), local 88 yprd = box(2,2) - box(1,2) 120 common/real_variables/ xprd, yprd, zprd, box(2,3), local 141 xtlabc(3) = yprd 164 common/real_variables/ xprd, yprd, zprd, box(2,3), local 218 common/real_variables/ xprd, yprd, zprd, box(2,3), local 241 yprd = box(2,2) - box(1,2) 251 x(2,i) = buf(4)*yprd + box(1,2) 270 common/real_variables/ xprd, yprd, zprd, box(2,3), local [all …]
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H A D | mkdcd.f | 12 real*8 xprd,yprd,zprd,box(2,3) variable 100 yprd = box(2,2) - box(1,2) 143 xtlabc(3) = yprd 231 yprd = box(2,2) - box(1,2) 238 x(2,itag) = buf(4)*yprd + box(1,2) 315 x(2,i) = x(2,i) - yprd*(nint(x(2,i)/yprd))
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H A D | mkpdb.f | 12 real*8 xprd,yprd,zprd,box(2,3) variable 148 shifty = shifty + (x(2,i) + mytrue(2,i)*yprd)*mass(type(i)) 178 1 (x(2,i) + mytrue(2,i)*yprd)*mass(type(i)) 194 nboxy(i) = nint(comy(i)/yprd) 203 yy = x(2,i) + (mytrue(2,i) - nboxy(imolecule))*yprd 268 yprd = box(2,2) - box(1,2) 276 x(2,itag) = buf(4)*yprd + box(1,2)
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | atom_vec_kokkos.cpp | 74 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackComm() 121 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 126 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 133 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 197 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackCommSelf() 323 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackCommSelfFused() 370 domain->xprd,domain->yprd,domain->zprd, in pack_comm_self_fused() 375 domain->xprd,domain->yprd,domain->zprd, in pack_comm_self_fused() 471 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackCommVel() 728 dy = pbc[1]*domain->yprd; in pack_comm() [all …]
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H A D | fix_minimize_kokkos.cpp | 103 auto yprd = domain->yprd; in reset_coords() local 132 if (dy < 0.0) dy += yprd; in reset_coords() 133 else dy -= yprd; in reset_coords() 160 dy += yprd; in reset_coords() 163 dy -= yprd; in reset_coords()
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H A D | atom_vec_sphere_kokkos.cpp | 231 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecSphereKokkos_PackComm() 399 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecSphereKokkos_PackCommVel() 759 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecSphereKokkos_PackCommSelf() 1058 dy = pbc[1]*domain->yprd; in pack_comm() 1087 dy = pbc[1]*domain->yprd; in pack_comm() 1135 dy = pbc[1]*domain->yprd; in pack_comm_vel() 1200 dy = pbc[1]*domain->yprd; in pack_comm_vel() 1499 dy = pbc[1]*domain->yprd; in pack_border_kokkos() 1569 dy = pbc[1]*domain->yprd; in pack_border() 1693 dy = pbc[1]*domain->yprd; in pack_border_vel_kokkos() [all …]
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H A D | fix_nh_kokkos.cpp | 444 if (domain->yz < -TILTMAX*domain->yprd || in remap() 445 domain->yz > TILTMAX*domain->yprd || in remap() 675 double yprd = domain->yprd; in pre_exchange() local 681 double ytiltmax = (0.5+DELTAFLIP)*yprd; in pre_exchange() 688 domain->yz += yprd; in pre_exchange() 692 domain->yz -= yprd; in pre_exchange()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | pppm_stagger.cpp | 288 const double yprd = prd[1]; in compute_qopt() local 292 const double unitky = (MY_2PI/yprd); in compute_qopt() 342 argy = 0.5*qy*yprd/ny_pppm; in compute_qopt() 384 const double yprd = prd[1]; in compute_qopt_ad() local 428 argy = 0.5*qy*yprd/ny_pppm; in compute_qopt_ad() 493 const double yprd = prd[1]; in compute_gf_ik() local 580 const double yprd = prd[1]; in compute_gf_ad() local 613 argy = 0.5*qy*yprd/ny_pppm; in compute_gf_ad() 657 prey *= ny_pppm/yprd; in compute_gf_ad() 841 double yprd = prd[1]; in fieldforce_ad() local [all …]
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H A D | pppm.cpp | 401 double yprd = prd[1]; in setup() local 407 delyinv = ny_pppm/yprd; in setup() 486 double yprd = prd[1]; in setup_triclinic() local 954 double yprd = domain->yprd; in set_grid_global() local 1066 h_y = yprd/ny_pppm; in set_grid_global() 1112 double yprd = domain->yprd; in compute_df_kspace() local 1260 double yprd = domain->yprd; in newton_raphson_f() local 1299 double yprd = domain->yprd; in final_accuracy() local 1369 double yprd = prd[1]; in set_grid_local() local 1749 prey *= ny_pppm/yprd; in compute_gf_ad() [all …]
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H A D | ewald_dipole_spin.cpp | 138 double yprd = domain->yprd; in init() local 153 g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2); in init() 160 NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); in init() 173 double lpry = rms(kymax_orig,yprd,natoms,q2); in init() 176 double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd_slab); in init() 206 double yprd = domain->yprd; in setup() local 213 volume = xprd * yprd * zprd_slab; in setup() 216 unitk[1] = 2.0*MY_PI/yprd; in setup() 240 err = rms_dipole(kymax,yprd,natoms); in setup() 243 err = rms_dipole(kymax,yprd,natoms); in setup()
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H A D | ewald_dipole.cpp | 148 double yprd = domain->yprd; in init() local 163 g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*mu2); in init() 170 NewtonSolve(g_ewald,cutoff,natoms,xprd*yprd*zprd,mu2); in init() 183 double lpry = rms(kymax_orig,yprd,natoms,q2); in init() 186 double q2_over_sqrt = q2 / sqrt(natoms*cutoff*xprd*yprd*zprd_slab); in init() 216 double yprd = domain->yprd; in setup() local 223 volume = xprd * yprd * zprd_slab; in setup() 226 unitk[1] = 2.0*MY_PI/yprd; in setup() 250 err = rms_dipole(kymax,yprd,natoms); in setup() 253 err = rms_dipole(kymax,yprd,natoms); in setup()
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/dports/science/lammps/lammps-stable_29Sep2021/src/REPLICA/ |
H A D | compute_event_displace.cpp | 103 double yprd = domain->yprd; in compute_scalar() local 115 dy = x[i][1] + ybox*yprd - xevent[i][1]; in compute_scalar() 165 double yprd = domain->yprd; in all_events() local 177 dy = x[i][1] + ybox*yprd - xevent[i][1]; in all_events()
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H A D | compute_pressure_grem.cpp | 81 inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); in compute_scalar() 89 inv_volume = 1.0 / (domain->xprd * domain->yprd); in compute_scalar() 127 inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); in compute_vector() 136 inv_volume = 1.0 / (domain->xprd * domain->yprd); in compute_vector()
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/dports/science/lammps/lammps-stable_29Sep2021/src/DPD-SMOOTH/ |
H A D | fix_rigid_meso.cpp | 262 double yprd = domain->yprd; in set_xv() local 291 x1 = x[i][1] + ybox*yprd; in set_xv() 295 x1 = x[i][1] + ybox*yprd + zbox*yz; in set_xv() 328 x[i][1] += xcm[ibody][1] - ybox*yprd; in set_xv() 332 x[i][1] += xcm[ibody][1] - ybox*yprd - zbox*yz; in set_xv() 392 double yprd = domain->yprd; in set_v() local 448 x1 = x[i][1] + ybox*yprd; in set_v() 452 x1 = x[i][1] + ybox*yprd + zbox*yz; in set_v()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | domain.cpp | 106 yprd(0.0), in Domain() 292 h[1] = yprd; in set_global_box() 792 else dy -= yprd; in minimum_image() 819 dy += yprd; in minimum_image() 822 dy -= yprd; in minimum_image() 881 delta[1] += yprd; in minimum_image() 1002 dy += yprd; in closest_image() 1006 dy -= yprd; in closest_image() 1011 dy -= yprd; in closest_image() 1015 dy += yprd; in closest_image() [all …]
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H A D | compute_pressure.cpp | 214 inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); in compute_scalar() 222 inv_volume = 1.0 / (domain->xprd * domain->yprd); in compute_scalar() 255 inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); in compute_vector() 264 inv_volume = 1.0 / (domain->xprd * domain->yprd); in compute_vector()
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H A D | compute_displace_atom.cpp | 162 double yprd = domain->yprd; in compute_peratom() local 175 dy = x[i][1] + ybox*yprd - xoriginal[i][1]; in compute_peratom()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | domain.cpp | 262 h[1] = yprd; in set_global_box() 994 else dy -= yprd; in minimum_image() 1021 dy += yprd; in minimum_image() 1024 dy -= yprd; in minimum_image() 1090 delta[1] += yprd; in minimum_image() 1093 delta[1] -= yprd; in minimum_image() 1310 dy += yprd; in closest_image() 1314 dy -= yprd; in closest_image() 1319 dy -= yprd; in closest_image() 1323 dy += yprd; in closest_image() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/tools/ |
H A D | micelle2d.f90 | 15 REAL(KIND=8) :: xprd,yprd,zprd,xboundlo,xboundhi,yboundlo,yboundhi,zboundlo,zboundhi variable 26 IF (y < yboundlo) y = y + yprd 27 IF (y >= yboundhi) y = y - yprd 98 yprd = yboundhi - yboundlo
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H A D | chain.f90 | 11 REAL(KIND=8) :: xprd,yprd,zprd,xboundlo,xboundhi,yboundlo,yboundhi,zboundlo,zboundhi variable 22 IF (y < yboundlo) y = y + yprd 23 IF (y >= yboundhi) y = y - yprd 114 yprd = xprd 140 y2 = yboundlo + random(iseed)*yprd
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/ |
H A D | compute_msd_nongauss.cpp | 63 double yprd = domain->yprd; in compute_vector() local 79 dy = x[i][1] + ybox*yprd - cm[1] - xoriginal[i][1]; in compute_vector()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-DUMP/ |
H A D | dump_dcd.cpp | 168 dim[2] = domain->yprd; in write_header() 197 double yprd = domain->yprd; in pack() local 211 buf[m++] = x[i][1] + iy * yprd + iz * yz; in pack() 215 buf[m++] = x[i][1] + iy * yprd; in pack()
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/dports/science/lammps/lammps-stable_29Sep2021/src/POEMS/ |
H A D | fix_poems.cpp | 409 double yprd = domain->yprd; in init() local 462 dy = x[i][1] + ybox*yprd - xcm[ibody][1]; in init() 557 dy = x[i][1] + ybox*yprd - xcm[ibody][1]; in init() 590 dy = x[i][1] + ybox*yprd - xcm[ibody][1]; in init() 645 double yprd = domain->yprd; in setup() local 766 double yprd = domain->yprd; in compute_forces_and_torques() local 1331 double yprd = domain->yprd; in set_xv() local 1349 x1 = x[i][1] + ybox*yprd; in set_xv() 1381 x[i][1] += xcm[ibody][1] - ybox*yprd; in set_xv() 1430 double yprd = domain->yprd; in set_v() local [all …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/POEMS/ |
H A D | fix_poems.cpp | 535 double yprd = domain->yprd; in init() local 598 dy = x[i][1] + ybox*yprd - xcm[isegment][1]; in init() 710 dy = x[i][1] + ybox*yprd - xcm[isegment][1]; in init() 743 dy = x[i][1] + ybox*yprd - xcm[isegment][1]; in init() 824 double yprd = domain->yprd; in setup() local 974 double yprd = domain->yprd; in post_force() local 1600 double yprd = domain->yprd; in set_xv() local 1618 x1 = x[i][1] + ybox*yprd; in set_xv() 1652 x[i][1] += xcm[isegment][1] - ybox*yprd; in set_xv() 1709 double yprd = domain->yprd; in set_v() local [all …]
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/dports/science/sparta/sparta-20Oct2021/src/KOKKOS/ |
H A D | domain_kokkos.h | 75 xnew[1] += yprd; in collide_kokkos() 79 xnew[1] -= yprd; in collide_kokkos()
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