/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | fix_heat.cpp | 135 masstotal = group->mass(igroup); in init() 136 if (masstotal <= 0.0) in init() 202 (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); in end_of_step() 237 (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); in end_of_step() 250 vsub[0] /= masstotal; in end_of_step() 251 vsub[1] /= masstotal; in end_of_step() 252 vsub[2] /= masstotal; in end_of_step() 267 (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); in end_of_step() 280 vsub[0] /= masstotal; in end_of_step() 281 vsub[1] /= masstotal; in end_of_step() [all …]
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H A D | compute_vcm_chunk.cpp | 33 idchunk(nullptr), massproc(nullptr), masstotal(nullptr), vcm(nullptr), vcmall(nullptr) in ComputeVCMChunk() 64 memory->destroy(masstotal); in ~ComputeVCMChunk() 144 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array() 147 if (masstotal[i] > 0.0) { in compute_array() 148 vcmall[i][0] /= masstotal[i]; in compute_array() 149 vcmall[i][1] /= masstotal[i]; in compute_array() 150 vcmall[i][2] /= masstotal[i]; in compute_array() 218 memory->destroy(masstotal); in allocate() 223 memory->create(masstotal,maxchunk,"vcm/chunk:masstotal"); in allocate()
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H A D | compute_gyration.cpp | 51 masstotal = group->mass(igroup); in init() 61 if (group->dynamic[igroup]) masstotal = group->mass(igroup); in compute_scalar() 62 group->xcm(igroup,masstotal,xcm); in compute_scalar() 63 scalar = group->gyration(igroup,masstotal,xcm); in compute_scalar() 78 group->xcm(igroup,masstotal,xcm); in compute_vector() 113 if (masstotal > 0.0) in compute_vector() 115 vector[i] /= masstotal; in compute_vector()
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H A D | compute_com_chunk.cpp | 35 idchunk(nullptr), masstotal(nullptr), massproc(nullptr), com(nullptr), comall(nullptr) in ComputeCOMChunk() 66 memory->destroy(masstotal); in ~ComputeCOMChunk() 149 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array() 152 if (masstotal[i] > 0.0) { in compute_array() 153 comall[i][0] /= masstotal[i]; in compute_array() 154 comall[i][1] /= masstotal[i]; in compute_array() 155 comall[i][2] /= masstotal[i]; in compute_array() 223 memory->destroy(masstotal); in allocate() 228 memory->create(masstotal,maxchunk,"com/chunk:masstotal"); in allocate()
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H A D | compute_gyration_chunk.cpp | 81 memory->destroy(masstotal); in ~ComputeGyrationChunk() 144 if (masstotal[i] > 0.0) in compute_vector() 145 rgall[i] = sqrt(rgall[i]/masstotal[i]); in compute_vector() 194 if (masstotal[i] > 0.0) { in compute_array() 196 rgtall[i][j] = rgtall[i][j]/masstotal[i]; in compute_array() 258 if (masstotal[i] > 0.0) { in com_chunk() 259 comall[i][0] /= masstotal[i]; in com_chunk() 260 comall[i][1] /= masstotal[i]; in com_chunk() 261 comall[i][2] /= masstotal[i]; in com_chunk() 329 memory->destroy(masstotal); in allocate() [all …]
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H A D | compute_angmom_chunk.cpp | 33 …idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), angmom(nul… in ComputeAngmomChunk() 62 memory->destroy(masstotal); in ~ComputeAngmomChunk() 134 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array() 138 if (masstotal[i] > 0.0) { in compute_array() 139 comall[i][0] /= masstotal[i]; in compute_array() 140 comall[i][1] /= masstotal[i]; in compute_array() 141 comall[i][2] /= masstotal[i]; in compute_array() 231 memory->destroy(masstotal); in allocate() 238 memory->create(masstotal,maxchunk,"angmom/chunk:masstotal"); in allocate()
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H A D | compute_inertia_chunk.cpp | 32 idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), in ComputeInertiaChunk() 62 memory->destroy(masstotal); in ~ComputeInertiaChunk() 134 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array() 138 if (masstotal[i] > 0.0) { in compute_array() 139 comall[i][0] /= masstotal[i]; in compute_array() 140 comall[i][1] /= masstotal[i]; in compute_array() 141 comall[i][2] /= masstotal[i]; in compute_array() 233 memory->destroy(masstotal); in allocate() 240 memory->create(masstotal,maxchunk,"inertia/chunk:masstotal"); in allocate()
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H A D | compute_torque_chunk.cpp | 32 …idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), torque(nul… in ComputeTorqueChunk() 61 memory->destroy(masstotal); in ~ComputeTorqueChunk() 133 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array() 137 if (masstotal[i] > 0.0) { in compute_array() 138 comall[i][0] /= masstotal[i]; in compute_array() 139 comall[i][1] /= masstotal[i]; in compute_array() 140 comall[i][2] /= masstotal[i]; in compute_array() 228 memory->destroy(masstotal); in allocate() 235 memory->create(masstotal,maxchunk,"torque/chunk:masstotal"); in allocate()
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H A D | fix_spring.cpp | 129 masstotal = group->mass(igroup); in init() 175 group->xcm(igroup,masstotal,xcm); in spring_tether() 201 if (masstotal > 0.0) { in spring_tether() 202 fx /= masstotal; in spring_tether() 203 fy /= masstotal; in spring_tether() 204 fz /= masstotal; in spring_tether() 249 group->xcm(igroup,masstotal,xcm); in spring_couple() 283 if (masstotal > 0.0) { in spring_couple() 284 fx /= masstotal; in spring_couple() 285 fy /= masstotal; in spring_couple() [all …]
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H A D | compute_dipole.cpp | 80 double masstotal = 0.0; in compute_vector() local 103 MPI_Allreduce(&massproc, &masstotal, 1, MPI_DOUBLE, MPI_SUM, world); in compute_vector() 107 if (masstotal > 0.0) { in compute_vector() 108 com[0] /= masstotal; in compute_vector() 109 com[1] /= masstotal; in compute_vector() 110 com[2] /= masstotal; in compute_vector()
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H A D | compute_dipole_chunk.cpp | 40 idchunk(nullptr), massproc(nullptr), masstotal(nullptr), chrgproc(nullptr), in ComputeDipoleChunk() 80 memory->destroy(masstotal); in ~ComputeDipoleChunk() 165 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array() 170 if (masstotal[i] > 0.0) { in compute_array() 171 comall[i][0] /= masstotal[i]; in compute_array() 172 comall[i][1] /= masstotal[i]; in compute_array() 173 comall[i][2] /= masstotal[i]; in compute_array() 275 memory->destroy(masstotal); in allocate() 284 memory->create(masstotal,maxchunk,"dipole/chunk:masstotal"); in allocate()
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H A D | compute_msd_chunk.cpp | 35 …idchunk(nullptr), id_fix(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nul… in ComputeMSDChunk() 75 memory->destroy(masstotal); in ~ComputeMSDChunk() 186 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array() 190 if (masstotal[i] > 0.0) { in compute_array() 191 comall[i][0] /= masstotal[i]; in compute_array() 192 comall[i][1] /= masstotal[i]; in compute_array() 193 comall[i][2] /= masstotal[i]; in compute_array() 279 memory->create(masstotal,nchunk,"msd/chunk:masstotal"); in allocate()
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H A D | compute_com.cpp | 47 masstotal = group->mass(igroup); in init() 55 if (group->dynamic[igroup]) masstotal = group->mass(igroup); in compute_vector() 57 group->xcm(igroup,masstotal,vector); in compute_vector()
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H A D | compute_omega_chunk.cpp | 36 idchunk(nullptr),massproc(nullptr),masstotal(nullptr),com(nullptr),comall(nullptr), in ComputeOmegaChunk() 66 memory->destroy(masstotal); in ~ComputeOmegaChunk() 143 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array() 147 if (masstotal[i] > 0.0) { in compute_array() 148 comall[i][0] /= masstotal[i]; in compute_array() 149 comall[i][1] /= masstotal[i]; in compute_array() 150 comall[i][2] /= masstotal[i]; in compute_array() 356 memory->destroy(masstotal); in allocate() 366 memory->create(masstotal,maxchunk,"omega/chunk:masstotal"); in allocate()
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H A D | fix_spring_chunk.cpp | 163 double *masstotal = ccom->masstotal; in post_force() local 190 if (masstotal[m]) { in post_force() 191 fcom[m][0] = k_spring*dx/r / masstotal[m]; in post_force() 192 fcom[m][1] = k_spring*dy/r / masstotal[m]; in post_force() 193 fcom[m][2] = k_spring*dz/r / masstotal[m]; in post_force()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/ |
H A D | fix_spring_rg.cpp | 69 masstotal = group->mass(igroup); in init() 76 group->xcm(igroup,masstotal,xcm); in init() 77 rg0 = group->gyration(igroup,masstotal,xcm); in init() 108 masstotal = group->mass(igroup); in post_force() 109 group->xcm(igroup,masstotal,xcm); in post_force() 110 double rg = group->gyration(igroup,masstotal,xcm); in post_force() 136 if (masstotal > 0.0) { in post_force() 137 if (rmass) massfrac = rmass[i]/masstotal; in post_force() 138 else massfrac = mass[type[i]]/masstotal; in post_force()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | compute_gyration.cpp | 82 masstotal = group->mass(igroup); in init() 92 group->xcm(igroup,masstotal,xcm); in compute_scalar() 93 scalar = group->gyration(igroup,masstotal,xcm); in compute_scalar() 108 group->xcm(igroup,masstotal,xcm); in compute_vector() 143 if (masstotal == 0.0) return; in compute_vector() 144 for (int i = 0; i < 6; i++) vector[i] /= masstotal; in compute_vector()
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H A D | fix_spring_rg.cpp | 93 masstotal = group->mass(igroup); in init() 100 group->xcm(igroup,masstotal,xcm); in init() 101 rg0 = group->gyration(igroup,masstotal,xcm); in init() 133 group->xcm(igroup,masstotal,xcm); in post_force() 134 double rg = group->gyration(igroup,masstotal,xcm); in post_force() 159 massfrac = mass[type[i]]/masstotal; in post_force()
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H A D | compute_com_molecule.cpp | 75 memory->create(masstotal,nmolecules,"com/molecule:masstotal"); in ComputeCOMMolecule() 104 MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world); in ComputeCOMMolecule() 112 memory->destroy(masstotal); in ~ComputeCOMMolecule() 164 comall[i][0] /= masstotal[i]; in compute_array() 165 comall[i][1] /= masstotal[i]; in compute_array() 166 comall[i][2] /= masstotal[i]; in compute_array()
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H A D | compute_msd_molecule.cpp | 75 memory->create(masstotal,nmolecules,"msd/molecule:masstotal"); in ComputeMSDMolecule() 106 MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world); in ComputeMSDMolecule() 125 memory->destroy(masstotal); in ~ComputeMSDMolecule() 181 comall[i][0] /= masstotal[i]; in compute_array() 182 comall[i][1] /= masstotal[i]; in compute_array() 183 comall[i][2] /= masstotal[i]; in compute_array()
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H A D | fix_spring.cpp | 161 masstotal = group->mass(igroup); in init() 205 group->xcm(igroup,masstotal,xcm); in spring_tether() 231 fx /= masstotal; in spring_tether() 232 fy /= masstotal; in spring_tether() 233 fz /= masstotal; in spring_tether() 270 group->xcm(igroup,masstotal,xcm); in spring_couple() 301 fx /= masstotal; in spring_couple() 302 fy /= masstotal; in spring_couple() 303 fz /= masstotal; in spring_couple()
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H A D | compute_gyration_molecule.cpp | 81 memory->create(masstotal,nmolecules,"gyration/molecule:masstotal"); in ComputeGyrationMolecule() 127 MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world); in ComputeGyrationMolecule() 135 memory->destroy(masstotal); in ~ComputeGyrationMolecule() 190 for (i = 0; i < nmolecules; i++) vector[i] = sqrt(vector[i]/masstotal[i]); in compute_vector() 243 array[i][j] /= masstotal[i]; in compute_array() 284 comall[i][0] /= masstotal[i]; in molcom() 285 comall[i][1] /= masstotal[i]; in molcom() 286 comall[i][2] /= masstotal[i]; in molcom()
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H A D | compute_inertia_molecule.cpp | 75 memory->create(masstotal,nmolecules,"inertia/molecule:masstotal"); in ComputeInertiaMolecule() 106 MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world); in ComputeInertiaMolecule() 114 memory->destroy(masstotal); in ~ComputeInertiaMolecule() 170 comall[i][0] /= masstotal[i]; in compute_array() 171 comall[i][1] /= masstotal[i]; in compute_array() 172 comall[i][2] /= masstotal[i]; in compute_array()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/ |
H A D | compute_temp_rotate.cpp | 62 masstotal = group->mass(igroup); in init() 97 if (dynamic) masstotal = group->mass(igroup); in compute_scalar() 98 group->vcm(igroup,masstotal,vcm); in compute_scalar() 99 group->xcm(igroup,masstotal,xcm); in compute_scalar() 160 if (dynamic) masstotal = group->mass(igroup); in compute_vector() 161 group->vcm(igroup,masstotal,vcm); in compute_vector() 162 group->xcm(igroup,masstotal,xcm); in compute_vector()
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/dports/science/lammps/lammps-stable_29Sep2021/src/MC/ |
H A D | fix_tfmc.cpp | 171 double masstotal; in initial_integrate() local 230 if (comflag || rotflag) masstotal = group->mass(igroup); in initial_integrate() 235 if (masstotal > 0.0) { in initial_integrate() 236 xcm_dall[0] /= masstotal; in initial_integrate() 237 xcm_dall[1] /= masstotal; in initial_integrate() 238 xcm_dall[2] /= masstotal; in initial_integrate() 257 group->xcm(igroup,masstotal,cm); in initial_integrate()
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