Merge pull request #2271 from abhiShandy/pair-tests-Aug3
Unit tests for born/coul, ufm, yukawa, soft
This commit is contained in:
Axel Kohlmeyer
@ -94,10 +94,8 @@ of a run:
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**Mixing, shift, table, tail correction, restart, rRESPA info**\ :
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For atom type pairs I,J and I != J, the A coefficient and cutoff
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distance for this pair style can be mixed. A is always mixed via a
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*geometric* rule. The cutoff is mixed according to the pair_modify
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mix value. The default mix value is *geometric*\ . See the
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For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff
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distance for this pair style can be mixed. The default mix value is *geometric*\ . See the
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"pair_modify" command for details.
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This pair style support the :doc:`pair_modify <pair_modify>` shift option for the energy of the pair interaction.
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@ -10,7 +10,7 @@
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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begin :
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email : pl.rodolfo@gmail.com
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dekoning@ifi.unicamp.br
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***************************************************************************/
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@ -38,7 +38,7 @@ template <class numtyp, class acctyp>
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UFMT::~UFM() {
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clear();
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}
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template <class numtyp, class acctyp>
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int UFMT::bytes_per_atom(const int max_nbors) const {
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return this->bytes_per_atom_atomic(max_nbors);
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@ -46,9 +46,9 @@ int UFMT::bytes_per_atom(const int max_nbors) const {
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template <class numtyp, class acctyp>
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int UFMT::init(const int ntypes,
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double **host_cutsq, double **host_uf1,
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double **host_uf2, double **host_uf3,
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double **host_uf4, double **host_offset,
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double **host_cutsq, double **host_uf1,
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double **host_uf2, double **host_uf3,
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double **host_offset,
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double *host_special_lj, const int nlocal,
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const int nall, const int max_nbors,
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const int maxspecial, const double cell_size,
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@ -78,11 +78,11 @@ int UFMT::init(const int ntypes,
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uf1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack4(ntypes,lj_types,uf1,host_write,host_uf1,host_uf2,
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host_cutsq);
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host_cutsq);
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uf3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf4,
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host_offset);
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this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf2,
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host_offset);
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UCL_H_Vec<double> dview;
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sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
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@ -96,18 +96,17 @@ int UFMT::init(const int ntypes,
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template <class numtyp, class acctyp>
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void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1,
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double **host_uf2, double **host_uf3,
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double **host_uf4, double **host_offset) {
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double **host_uf2, double **host_uf3, double **host_offset) {
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// Allocate a host write buffer for data initialization
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UCL_H_Vec<numtyp> host_write(_lj_types*_lj_types*32,*(this->ucl_device),
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UCL_WRITE_ONLY);
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for (int i=0; i<_lj_types*_lj_types; i++)
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host_write[i]=0.0;
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this->atom->type_pack4(ntypes,_lj_types,uf1,host_write,host_uf1,host_uf2,
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host_cutsq);
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this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf4,
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this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf2,
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host_offset);
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}
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@ -145,7 +144,7 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
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vflag=1;
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else
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vflag=0;
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int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
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(BX/this->_threads_per_atom)));
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@ -157,12 +156,12 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
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this->k_pair_fast.run(&this->atom->x, &uf1, &uf3, &sp_lj,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv, &eflag,
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&vflag, &ainum, &nbor_pitch,
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&vflag, &ainum, &nbor_pitch,
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&this->_threads_per_atom);
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} else {
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this->k_pair.set_size(GX,BX);
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this->k_pair.run(&this->atom->x, &uf1, &uf3, &_lj_types, &sp_lj,
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->nbor->dev_nbor, &this->_nbor_data->begin(),
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&this->ans->force, &this->ans->engv, &eflag, &vflag,
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&ainum, &nbor_pitch, &this->_threads_per_atom);
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}
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@ -10,7 +10,7 @@
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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begin :
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email : pl.rodolfo@gmail.com
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dekoning@ifi.unicamp.br
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***************************************************************************/
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@ -32,7 +32,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
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/** \param max_nbors initial number of rows in the neighbor matrix
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* \param cell_size cutoff + skin
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* \param gpu_split fraction of particles handled by device
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*
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*
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* Returns:
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* - 0 if successful
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* - -1 if fix gpu not found
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@ -41,16 +41,15 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
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* - -5 Double precision is not supported on card **/
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int init(const int ntypes, double **host_cutsq,
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double **host_uf1, double **host_uf2, double **host_uf3,
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double **host_uf4, double **host_offset, double *host_special_lj,
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const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size,
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double **host_offset, double *host_special_lj,
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const int nlocal, const int nall, const int max_nbors,
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const int maxspecial, const double cell_size,
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const double gpu_split, FILE *screen);
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/// Send updated coeffs from host to device (to be compatible with fix adapt)
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void reinit(const int ntypes, double **host_cutsq,
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double **host_uf1, double **host_uf2, double **host_uf3,
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double **host_uf4, double **host_offset);
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void reinit(const int ntypes, double **host_cutsq, double **host_uf1,
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double **host_uf2, double **host_uf3, double **host_offset);
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/// Clear all host and device data
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/** \note This is called at the beginning of the init() routine **/
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void clear();
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@ -65,7 +64,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
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/// uf1.x = uf1, uf1.y = uf2, uf1.z = cutsq
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UCL_D_Vec<numtyp4> uf1;
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/// uf3.x = uf3, uf3.y = uf4, uf3.z = offset
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/// uf3.x = uf3, uf3.y = uf2, uf3.z = offset
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UCL_D_Vec<numtyp4> uf3;
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/// Special LJ values
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UCL_D_Vec<numtyp> sp_lj;
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@ -73,7 +72,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
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/// If atom type constants fit in shared memory, use fast kernels
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bool shared_types;
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/// Number of atom types
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/// Number of atom types
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int _lj_types;
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private:
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@ -10,7 +10,7 @@
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This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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__________________________________________________________________________
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begin :
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begin :
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email : pl.rodolfo@gmail.com
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dekoning@ifi.unicamp.br
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***************************************************************************/
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@ -30,10 +30,10 @@ static UFM<PRECISION,ACC_PRECISION> UFMLMF;
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// Allocate memory on host and device and copy constants to device
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// ---------------------------------------------------------------------------
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int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
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double **host_uf2, double **host_uf3, double **host_uf4,
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double **offset, double *special_lj, const int inum, const int nall,
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const int max_nbors, const int maxspecial, const double cell_size,
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int &gpu_mode, FILE *screen) {
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double **host_uf2, double **host_uf3, double **offset,
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double *special_lj, const int inum, const int nall,
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const int max_nbors, const int maxspecial, const double cell_size,
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int &gpu_mode, FILE *screen) {
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UFMLMF.clear();
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gpu_mode=UFMLMF.device->gpu_mode();
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double gpu_split=UFMLMF.device->particle_split();
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@ -57,8 +57,8 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
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int init_ok=0;
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if (world_me==0)
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init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
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host_uf4, offset, special_lj, inum, nall, 300,
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maxspecial, cell_size, gpu_split, screen);
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offset, special_lj, inum, nall, 300,
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maxspecial, cell_size, gpu_split, screen);
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UFMLMF.device->world_barrier();
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if (message)
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@ -74,12 +74,12 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
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fflush(screen);
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}
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if (gpu_rank==i && world_me!=0)
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init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4,
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init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
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offset, special_lj, inum, nall, 300, maxspecial,
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cell_size, gpu_split, screen);
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UFMLMF.device->gpu_barrier();
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if (message)
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if (message)
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fprintf(screen,"Done.\n");
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}
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if (message)
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@ -94,19 +94,18 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
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// Copy updated coeffs from host to device
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// ---------------------------------------------------------------------------
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void ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
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double **host_uf2, double **host_uf3, double **host_uf4,
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double **offset) {
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double **host_uf2, double **host_uf3, double **offset) {
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int world_me=UFMLMF.device->world_me();
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int gpu_rank=UFMLMF.device->gpu_rank();
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int procs_per_gpu=UFMLMF.device->procs_per_gpu();
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if (world_me==0)
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UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
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UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
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UFMLMF.device->world_barrier();
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for (int i=0; i<procs_per_gpu; i++) {
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if (gpu_rank==i && world_me!=0)
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UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
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UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
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UFMLMF.device->gpu_barrier();
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}
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}
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@ -125,8 +124,8 @@ int ** ufml_gpu_compute_n(const int ago, const int inum_full,
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return UFMLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
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subhi, tag, nspecial, special, eflag, vflag, eatom,
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vatom, host_start, ilist, jnum, cpu_time, success);
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}
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}
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void ufml_gpu_compute(const int ago, const int inum_full, const int nall,
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double **host_x, int *host_type, int *ilist, int *numj,
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int **firstneigh, const bool eflag, const bool vflag,
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@ -43,13 +43,13 @@ using namespace LAMMPS_NS;
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// External functions from cuda library for atom decomposition
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int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
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double **host_uf2, double **host_uf3, double **host_uf4,
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double **host_uf2, double **host_uf3,
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double **offset, double *special_lj, const int nlocal,
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const int nall, const int max_nbors, const int maxspecial,
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const double cell_size, int &gpu_mode, FILE *screen);
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int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
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double **host_uf2, double **host_uf3, double **host_uf4,
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double **host_uf2, double **host_uf3,
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double **offset);
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void ufml_gpu_clear();
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@ -166,7 +166,7 @@ void PairUFMGPU::init_style()
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int maxspecial=0;
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if (atom->molecular)
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maxspecial=atom->maxspecial;
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int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4,
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int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3,
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offset, force->special_lj, atom->nlocal,
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atom->nlocal+atom->nghost, 300, maxspecial,
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cell_size, gpu_mode, screen);
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@ -185,7 +185,7 @@ void PairUFMGPU::reinit()
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{
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Pair::reinit();
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ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4, offset);
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ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, offset);
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}
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/* ---------------------------------------------------------------------- */
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@ -58,7 +58,7 @@ void PairUFMOpt::eval()
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typedef struct { double x,y,z; } vec3_t;
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typedef struct {
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double cutsq,uf1,uf2,uf3,uf4,scale,offset;
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double cutsq,uf1,uf2,uf3,scale,offset;
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double _pad[2];
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} fast_alpha_t;
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@ -91,7 +91,6 @@ void PairUFMOpt::eval()
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a.uf1 = uf1[i+1][j+1];
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a.uf2 = uf2[i+1][j+1];
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a.uf3 = uf3[i+1][j+1];
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a.uf4 = uf4[i+1][j+1];
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a.scale = scale[i+1][j+1];
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a.offset = offset[i+1][j+1];
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}
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@ -80,8 +80,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
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double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
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{
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int i,j,ii,jj,jnum,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,r2inv,forcelj,factor_lj;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,rsq;
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int *ilist,*jlist,*numneigh,**firstneigh;
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int occ = 0;
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@ -91,7 +90,6 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
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dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
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const int * _noalias const type = atom->type;
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const int nlocal = atom->nlocal;
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const double * _noalias const special_lj = force->special_lj;
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double fxtmp,fytmp,fztmp;
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ilist = list->ilist;
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@ -113,7 +111,6 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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factor_lj = special_lj[sbmask(j)];
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j &= NEIGHMASK;
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delx = xtmp - x[j].x;
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@ -129,10 +126,7 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
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if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++;
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if (rsq < cutsq[itype][jtype]) {
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r2inv = 1.0/rsq;
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forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * rsq *
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exp(-b[itype][jtype]*rsq);
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fpair = factor_lj*forcelj*r2inv;
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fpair = -2.0*a[itype][jtype]*b[itype][jtype]*exp(-b[itype][jtype]*rsq);
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fxtmp += delx*fpair;
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fytmp += dely*fpair;
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@ -143,11 +137,9 @@ double PairGaussOMP::eval(int iifrom, int iito, ThrData * const thr)
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f[j].z -= delz*fpair;
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}
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if (EFLAG) {
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if (EFLAG)
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evdwl = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) -
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offset[itype][jtype]);
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evdwl *= factor_lj;
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}
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if (EVFLAG) ev_tally_thr(this, i,j,nlocal,NEWTON_PAIR,
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evdwl,0.0,fpair,delx,dely,delz,thr);
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@ -53,7 +53,6 @@ PairUFM::~PairUFM()
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memory->destroy(uf1);
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memory->destroy(uf2);
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memory->destroy(uf3);
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memory->destroy(uf4);
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memory->destroy(offset);
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}
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}
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@ -154,7 +153,6 @@ void PairUFM::allocate()
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memory->create(uf1,n+1,n+1,"pair:uf1");
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memory->create(uf2,n+1,n+1,"pair:uf2");
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memory->create(uf3,n+1,n+1,"pair:uf3");
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memory->create(uf4,n+1,n+1,"pair:uf4");
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memory->create(offset,n+1,n+1,"pair:offset");
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}
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@ -225,12 +223,12 @@ double PairUFM::init_one(int i, int j)
|
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sigma[i][i],sigma[j][j]);
|
||||
sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
|
||||
cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
|
||||
scale[i][j] = 1.0;
|
||||
}
|
||||
|
||||
uf1[i][j] = 2.0 * epsilon[i][j] / pow(sigma[i][j],2.0);
|
||||
uf2[i][j] = 1.0 / pow(sigma[i][j],2.0);
|
||||
uf3[i][j] = epsilon[i][j];
|
||||
uf4[i][j] = sigma[i][j];
|
||||
|
||||
if (offset_flag) {
|
||||
double ratio = pow(cut[i][j] / sigma[i][j],2.0);
|
||||
@ -240,7 +238,6 @@ double PairUFM::init_one(int i, int j)
|
||||
uf1[j][i] = uf1[i][j];
|
||||
uf2[j][i] = uf2[i][j];
|
||||
uf3[j][i] = uf3[i][j];
|
||||
uf4[j][i] = uf4[i][j];
|
||||
scale[j][i] = scale[i][j];
|
||||
offset[j][i] = offset[i][j];
|
||||
|
||||
@ -263,7 +260,8 @@ void PairUFM::write_restart(FILE *fp)
|
||||
fwrite(&epsilon[i][j],sizeof(double),1,fp);
|
||||
fwrite(&sigma[i][j],sizeof(double),1,fp);
|
||||
fwrite(&cut[i][j],sizeof(double),1,fp);
|
||||
}
|
||||
fwrite(&scale[i][j],sizeof(double),1,fp);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
@ -287,10 +285,12 @@ void PairUFM::read_restart(FILE *fp)
|
||||
utils::sfread(FLERR,&epsilon[i][j],sizeof(double),1,fp,NULL,error);
|
||||
utils::sfread(FLERR,&sigma[i][j],sizeof(double),1,fp,NULL,error);
|
||||
utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error);
|
||||
utils::sfread(FLERR,&scale[i][j],sizeof(double),1,fp,NULL,error);
|
||||
}
|
||||
MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
@ -51,7 +51,7 @@ class PairUFM : public Pair {
|
||||
double cut_global;
|
||||
double **cut,**scale;
|
||||
double **epsilon,**sigma;
|
||||
double **uf1,**uf2,**uf3,**uf4,**offset;
|
||||
double **uf1,**uf2,**uf3,**offset;
|
||||
|
||||
virtual void allocate();
|
||||
};
|
||||
|
||||
98
unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
Normal file
98
unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
Normal file
@ -0,0 +1,98 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 1 16:17:46 202
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair born/coul/dsf
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
pair_style: born/coul/dsf 0.25 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
|
||||
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
|
||||
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
|
||||
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
|
||||
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
|
||||
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
|
||||
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
|
||||
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
|
||||
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
|
||||
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
|
||||
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
|
||||
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
|
||||
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
|
||||
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
|
||||
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 225.01325775005
|
||||
init_coul: -116.262182085427
|
||||
init_stress: ! |2-
|
||||
4.6548476353031594e+02 4.5051121181207020e+02 7.8830780607527242e+02 -1.0070292272125850e+02 3.7932502866866969e+01 1.0553864562325985e+02
|
||||
init_forces: ! |2
|
||||
1 -4.4641074718374796e+00 6.5654664922425383e+01 8.4289201975265982e+01
|
||||
2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01
|
||||
3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
|
||||
4 -5.4326075691646452e+00 1.4750070332641836e+00 -4.1453377417337594e+00
|
||||
5 -2.1840552105120996e+00 -2.0820945236498694e+00 7.8504362907775436e+00
|
||||
6 -1.3458475468447563e+02 1.4573608496561206e+02 1.3350063946264041e+02
|
||||
7 3.1172252284802044e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
|
||||
8 7.7977506904524754e+00 -8.5382231680036949e+00 6.6109004772120187e+01
|
||||
9 1.9941491302607346e+01 1.3989277582182677e+01 8.2015176223230995e+01
|
||||
10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
|
||||
11 -2.4897126629767046e+00 -2.8321358843182951e+00 -7.0356961622427345e+00
|
||||
12 1.4309767269332680e+01 5.0245809380075501e+00 -3.2735260664726580e+00
|
||||
13 5.5540753662653000e+00 -2.2023993732628737e+00 -3.0618787941595627e-01
|
||||
14 -3.4645291929560251e+00 9.0208906948568557e-01 -6.1598725549849496e+00
|
||||
15 1.6497973196839805e-01 5.7610138437210674e+00 1.0388423002469940e+00
|
||||
16 7.5198550890136460e+01 -5.8250369682046070e+01 -1.7473483250665458e+02
|
||||
17 -7.2047911016472369e+01 5.3986247830551847e+01 1.8071845329505265e+02
|
||||
18 5.4865434693949500e-01 5.4795093909080101e+00 -8.4742180617754297e+00
|
||||
19 1.9220633751034331e+00 -1.0885665726844067e+00 5.9236082764536580e+00
|
||||
20 -2.9954564482234325e+00 -4.2803216032204601e+00 4.4747365104553127e+00
|
||||
21 -1.6525887219216475e+01 -1.6791180321860896e+01 5.2088959037553678e+01
|
||||
22 -2.7794558712527092e+01 -7.9035624631990213e+00 -4.0215539211939507e+01
|
||||
23 4.3840858038837126e+01 2.5199748035048120e+01 -1.1304867969464665e+01
|
||||
24 9.7024935924746742e+00 -4.6652912712429462e+01 2.5828050400755373e+01
|
||||
25 -3.8034229076586556e+01 3.3184478584168566e+00 -3.1022383460045887e+01
|
||||
26 2.7759257897664870e+01 4.3090577628647004e+01 4.5508599095678770e+00
|
||||
27 9.4540809516248068e+00 -5.0442863407123852e+01 1.9202978230103980e+01
|
||||
28 -4.2634181882990454e+01 1.5556514661238053e+01 -2.8124333709589369e+01
|
||||
29 3.3595845049033741e+01 3.4856379135410293e+01 8.9087361003241199e+00
|
||||
run_vdwl: 158.434782247931
|
||||
run_coul: -114.493744545081
|
||||
run_stress: ! |2-
|
||||
3.6457599858106323e+02 3.5447775569312563e+02 5.1484466370895007e+02 -9.2184537777848647e+01 3.3327026119667003e+01 7.7318576297238295e+01
|
||||
run_forces: ! |2
|
||||
1 3.3128565928816736e+00 5.4462232338907675e+01 5.7819825620081382e+01
|
||||
2 2.4741711089801676e+01 1.7215897652018715e+01 -3.0619730806082021e+01
|
||||
3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
|
||||
4 -5.2186950995461077e+00 1.5388493910159622e+00 -4.0518642704153489e+00
|
||||
5 -1.9740472219907386e+00 -1.6710869413430212e+00 7.2060846542775732e+00
|
||||
6 -9.7531884089785336e+01 9.9793556580413593e+01 5.2098481038771901e+01
|
||||
7 4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02
|
||||
8 4.0961464557336393e+00 -1.6859216412227742e+00 5.7786048678057334e+01
|
||||
9 1.3898962563226151e+01 6.1784815300352385e+00 5.3698406201380600e+01
|
||||
10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01
|
||||
11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00
|
||||
12 1.3657116374147838e+01 5.0998174536259011e+00 -3.8311422196898803e+00
|
||||
13 5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01
|
||||
14 -3.2502839177058052e+00 7.6870953022794242e-01 -5.2552653229769204e+00
|
||||
15 2.5381417765419339e-03 5.5670489097503530e+00 1.0731442832077982e+00
|
||||
16 4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01
|
||||
17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02
|
||||
18 -7.8633626956610705e-02 5.1621863754062458e+00 -7.8408453675787255e+00
|
||||
19 2.3491071350704815e+00 -8.8427683425379833e-01 5.9940920406682379e+00
|
||||
20 -2.9045058075719248e+00 -4.1696098186895840e+00 3.9210010976007874e+00
|
||||
21 -1.1670443819074521e+01 -1.0138720509131051e+01 3.5558210752504820e+01
|
||||
22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01
|
||||
23 3.0835222734122727e+01 1.6748088264051564e+01 -7.4052523774694459e+00
|
||||
24 9.4619363908432437e+00 -3.3810430721396280e+01 2.0200434023345363e+01
|
||||
25 -3.0551295230862227e+01 1.9603242823861462e+00 -2.4994048576690659e+01
|
||||
26 2.0444751175621061e+01 3.1599870621201820e+01 4.0782746097595677e+00
|
||||
27 6.0377133407499386e+00 -3.4167133913114682e+01 1.2057831650379896e+01
|
||||
28 -2.9188933983003132e+01 1.0118794842901607e+01 -1.8843451954617606e+01
|
||||
29 2.3619323491389739e+01 2.4015398350159305e+01 6.7599228374505618e+00
|
||||
...
|
||||
98
unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
Normal file
98
unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
Normal file
@ -0,0 +1,98 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 1 16:19:43 202
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair born/coul/wolf
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
pair_style: born/coul/wolf 0.25 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
|
||||
1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
|
||||
1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
|
||||
1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
|
||||
1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
|
||||
2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
|
||||
2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
|
||||
2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
|
||||
2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
|
||||
3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
|
||||
3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
|
||||
3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
|
||||
4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
|
||||
4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
|
||||
5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 225.01325775005
|
||||
init_coul: -115.714526063965
|
||||
init_stress: ! |2-
|
||||
4.6548476353031594e+02 4.5051121181207009e+02 7.8830780607527208e+02 -1.0070292272125866e+02 3.7932502866866926e+01 1.0553864562325973e+02
|
||||
init_forces: ! |2
|
||||
1 -4.4641074718374725e+00 6.5654664922425383e+01 8.4289201975265982e+01
|
||||
2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01
|
||||
3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01
|
||||
4 -5.4326075691646443e+00 1.4750070332641836e+00 -4.1453377417337585e+00
|
||||
5 -2.1840552105120996e+00 -2.0820945236498694e+00 7.8504362907775436e+00
|
||||
6 -1.3458475468447566e+02 1.4573608496561206e+02 1.3350063946264041e+02
|
||||
7 3.1172252284802022e+00 -4.3128967618489632e+01 -2.4355183830544655e+02
|
||||
8 7.7977506904524718e+00 -8.5382231680036949e+00 6.6109004772120187e+01
|
||||
9 1.9941491302607346e+01 1.3989277582182677e+01 8.2015176223230995e+01
|
||||
10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01
|
||||
11 -2.4897126629767046e+00 -2.8321358843182929e+00 -7.0356961622427328e+00
|
||||
12 1.4309767269332688e+01 5.0245809380075492e+00 -3.2735260664726571e+00
|
||||
13 5.5540753662652982e+00 -2.2023993732628724e+00 -3.0618787941595543e-01
|
||||
14 -3.4645291929560260e+00 9.0208906948568501e-01 -6.1598725549849505e+00
|
||||
15 1.6497973196839799e-01 5.7610138437210665e+00 1.0388423002469944e+00
|
||||
16 7.5198550890136474e+01 -5.8250369682046085e+01 -1.7473483250665461e+02
|
||||
17 -7.2047911016472383e+01 5.3986247830551854e+01 1.8071845329505268e+02
|
||||
18 5.4865434693948656e-01 5.4795093909080039e+00 -8.4742180617754261e+00
|
||||
19 1.9220633751034335e+00 -1.0885665726844067e+00 5.9236082764536597e+00
|
||||
20 -2.9954564482234232e+00 -4.2803216032204512e+00 4.4747365104553065e+00
|
||||
21 -1.6525887219216504e+01 -1.6791180321860907e+01 5.2088959037553671e+01
|
||||
22 -2.7794558712527085e+01 -7.9035624631990204e+00 -4.0215539211939493e+01
|
||||
23 4.3840858038837148e+01 2.5199748035048131e+01 -1.1304867969464670e+01
|
||||
24 9.7024935924746885e+00 -4.6652912712429405e+01 2.5828050400755362e+01
|
||||
25 -3.8034229076586527e+01 3.3184478584168597e+00 -3.1022383460045873e+01
|
||||
26 2.7759257897664831e+01 4.3090577628646948e+01 4.5508599095678690e+00
|
||||
27 9.4540809516248174e+00 -5.0442863407123866e+01 1.9202978230103987e+01
|
||||
28 -4.2634181882990461e+01 1.5556514661238062e+01 -2.8124333709589376e+01
|
||||
29 3.3595845049033741e+01 3.4856379135410300e+01 8.9087361003241199e+00
|
||||
run_vdwl: 158.434782247931
|
||||
run_coul: -113.929272955805
|
||||
run_stress: ! |2-
|
||||
3.6457599858106312e+02 3.5447775569312563e+02 5.1484466370894995e+02 -9.2184537777848604e+01 3.3327026119666925e+01 7.7318576297238266e+01
|
||||
run_forces: ! |2
|
||||
1 3.3128565928816602e+00 5.4462232338907683e+01 5.7819825620081396e+01
|
||||
2 2.4741711089801687e+01 1.7215897652018725e+01 -3.0619730806082039e+01
|
||||
3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01
|
||||
4 -5.2186950995461059e+00 1.5388493910159626e+00 -4.0518642704153480e+00
|
||||
5 -1.9740472219907386e+00 -1.6710869413430216e+00 7.2060846542775741e+00
|
||||
6 -9.7531884089785308e+01 9.9793556580413565e+01 5.2098481038771922e+01
|
||||
7 4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02
|
||||
8 4.0961464557336074e+00 -1.6859216412227553e+00 5.7786048678057305e+01
|
||||
9 1.3898962563226151e+01 6.1784815300352349e+00 5.3698406201380600e+01
|
||||
10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01
|
||||
11 -2.6886774410154004e+00 -2.5516346181388627e+00 -6.9603326359120139e+00
|
||||
12 1.3657116374147842e+01 5.0998174536259020e+00 -3.8311422196898794e+00
|
||||
13 5.2106464538019859e+00 -1.9694276886777924e+00 -3.1806000271177137e-01
|
||||
14 -3.2502839177058052e+00 7.6870953022794208e-01 -5.2552653229769231e+00
|
||||
15 2.5381417765427787e-03 5.5670489097503548e+00 1.0731442832077978e+00
|
||||
16 4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01
|
||||
17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02
|
||||
18 -7.8633626956627622e-02 5.1621863754062316e+00 -7.8408453675787255e+00
|
||||
19 2.3491071350704971e+00 -8.8427683425378700e-01 5.9940920406682503e+00
|
||||
20 -2.9045058075719230e+00 -4.1696098186895822e+00 3.9210010976007812e+00
|
||||
21 -1.1670443819074549e+01 -1.0138720509131064e+01 3.5558210752504799e+01
|
||||
22 -1.9698153723974411e+01 -6.0607216096940473e+00 -2.7508478755382452e+01
|
||||
23 3.0835222734122745e+01 1.6748088264051574e+01 -7.4052523774694468e+00
|
||||
24 9.4619363908432472e+00 -3.3810430721396251e+01 2.0200434023345355e+01
|
||||
25 -3.0551295230862216e+01 1.9603242823861455e+00 -2.4994048576690645e+01
|
||||
26 2.0444751175621047e+01 3.1599870621201791e+01 4.0782746097595632e+00
|
||||
27 6.0377133407499528e+00 -3.4167133913114654e+01 1.2057831650379898e+01
|
||||
28 -2.9188933983003132e+01 1.0118794842901602e+01 -1.8843451954617603e+01
|
||||
29 2.3619323491389729e+01 2.4015398350159284e+01 6.7599228374505591e+00
|
||||
...
|
||||
91
unittest/force-styles/tests/mol-pair-gauss.yaml
Normal file
91
unittest/force-styles/tests/mol-pair-gauss.yaml
Normal file
@ -0,0 +1,91 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 1 20:26:38 202
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair gauss
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix geometric
|
||||
input_file: in.fourmol
|
||||
pair_style: gauss 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 0.02 0.176
|
||||
2 2 0.005 1.1
|
||||
2 4 0.005 4.4
|
||||
3 3 0.02 0.107421875
|
||||
4 4 0.015 0.114464099895942
|
||||
5 5 0.015 0.114464099895942
|
||||
extract: ! |
|
||||
a 2
|
||||
natoms: 29
|
||||
init_vdwl: -0.386420923215596
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-2.2163698035273618e-01 -2.4625537112111151e-01 -2.1305188258578470e-01 6.1866130132872003e-02 6.6571531323592207e-03 2.4462489698253043e-02
|
||||
init_forces: ! |2
|
||||
1 6.6420790881819135e-03 -2.2656352315504419e-02 -1.1151371492916272e-02
|
||||
2 -4.2811279269361156e-03 -6.1319457093740913e-03 3.5655172207420469e-03
|
||||
3 1.4122450625899436e-02 -6.4669361374405238e-03 -3.4547856578885819e-03
|
||||
4 9.2022857012287029e-03 -9.6636513433784451e-04 5.6358203169252627e-03
|
||||
5 4.8130601322131554e-03 3.8754733051119977e-03 -9.5295063547545852e-03
|
||||
6 1.1694684866979214e-02 -1.1545676479204194e-04 8.9573160065516636e-03
|
||||
7 9.2903486979032928e-03 2.0412909476071818e-03 2.0895988031881762e-02
|
||||
8 8.2241496648224888e-03 3.2282787725485093e-03 -5.5984923599097887e-03
|
||||
9 -9.1025802092398352e-04 -2.9695228458060277e-03 -1.1310732844631449e-02
|
||||
10 -3.3216915418810807e-03 1.5165769941583293e-02 -1.2109299141022656e-03
|
||||
11 2.8660819158744734e-03 8.4275110632676224e-03 9.5049639732687780e-03
|
||||
12 -2.2598101552834836e-02 -4.9601916039375389e-03 8.4003031140324341e-03
|
||||
13 -9.4516726881566388e-03 1.4305285400726016e-03 1.5058333996407797e-03
|
||||
14 -3.4864885985541323e-04 -1.8689531090578431e-03 1.0873765307790662e-02
|
||||
15 -4.3507528925587919e-03 -9.8039134533324957e-03 -1.2974821049077257e-03
|
||||
16 -1.1020969725836332e-02 1.9784791088106480e-02 -1.1275809663597147e-02
|
||||
17 -3.3419871860029715e-03 8.2289097839403427e-03 -1.8738857919511739e-02
|
||||
18 -4.3521806872305014e-03 -7.8656826681131678e-03 6.5687503046006051e-03
|
||||
19 9.2492265214090606e-04 7.1711662533072390e-04 5.6458533331792311e-04
|
||||
20 -1.0085043451939246e-03 -9.3005491274762285e-04 5.0547579022850204e-05
|
||||
21 -1.1667863590836469e-03 4.2902548011202451e-03 -2.0499762074924696e-03
|
||||
22 3.1557118123179237e-03 9.5184863190457439e-04 3.9782856889301653e-03
|
||||
23 -4.4281270696133268e-03 -2.5346995221498434e-03 7.5785922268409691e-04
|
||||
24 -3.0622009464357529e-03 1.9851728054262412e-03 -6.5546361368900791e-03
|
||||
25 3.7063223755402488e-03 -2.7523325480129519e-04 2.6231087574901247e-03
|
||||
26 -2.9538296443943910e-03 -4.1309366766066275e-03 -6.6793595531402768e-04
|
||||
27 1.3703266730383692e-03 6.2247400367154799e-03 -2.6349027873549895e-03
|
||||
28 4.1766990025931270e-03 -1.2043760854333907e-03 2.6647558305012602e-03
|
||||
29 -3.5922837617955406e-03 -3.4710661493005325e-03 -1.0719806881093012e-03
|
||||
run_vdwl: -0.385719521571276
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-2.2127965562428206e-01 -2.4542254865102489e-01 -2.1311997533750865e-01 6.1590688961780077e-02 6.4710641726297407e-03 2.3860454991976896e-02
|
||||
run_forces: ! |2
|
||||
1 6.6339333601653496e-03 -2.2524710536472679e-02 -1.1066345716895123e-02
|
||||
2 -4.2961292258735032e-03 -6.1061479512316179e-03 3.4551164581031772e-03
|
||||
3 1.4098065137618113e-02 -6.5678509183120749e-03 -3.4500687443776165e-03
|
||||
4 9.1297675704199062e-03 -9.2076983650763843e-04 5.6840784353467486e-03
|
||||
5 4.8219769409920893e-03 3.8775965045406420e-03 -9.4999301521243983e-03
|
||||
6 1.1609395172886160e-02 -1.6632611491897907e-04 8.8250864738019970e-03
|
||||
7 9.2908574507960771e-03 2.0985971946703226e-03 2.0875679703349952e-02
|
||||
8 8.2759269711901937e-03 3.2662972774544475e-03 -5.5734651879111030e-03
|
||||
9 -8.6095270639503178e-04 -2.9570902523862082e-03 -1.1304425504033978e-02
|
||||
10 -3.3641016068010651e-03 1.5129181364746619e-02 -1.1518357751169970e-03
|
||||
11 2.8587329807512056e-03 8.3847827232913473e-03 9.4470919859432449e-03
|
||||
12 -2.2597109016745633e-02 -4.9138934453695823e-03 8.5228034828072150e-03
|
||||
13 -9.3773477120218055e-03 1.3383307270982115e-03 1.4498073944369861e-03
|
||||
14 -3.2078148525200705e-04 -1.7694120286299623e-03 1.0809373712305968e-02
|
||||
15 -4.3466909449344617e-03 -9.8479849482436283e-03 -1.3508873267368364e-03
|
||||
16 -1.0974266662518333e-02 1.9734995902988880e-02 -1.1223816880544343e-02
|
||||
17 -3.3460215145044428e-03 8.1754449563126684e-03 -1.8717672604331326e-02
|
||||
18 -4.4353904552827620e-03 -7.9518043425390473e-03 6.6190908651599786e-03
|
||||
19 8.6941905763071418e-04 6.7650975132080727e-04 5.6027618284191876e-04
|
||||
20 -8.7479291857212624e-04 -8.1183654654835304e-04 2.8482497810329193e-05
|
||||
21 -1.1799787391022290e-03 4.1795656349224598e-03 -1.9487781014492240e-03
|
||||
22 3.1900249662174147e-03 9.9110559625285627e-04 3.9154102410000361e-03
|
||||
23 -4.4537086142730992e-03 -2.4503511342288857e-03 7.2603134815082612e-04
|
||||
24 -3.0597697342257743e-03 1.8858645847803469e-03 -6.4766291832782374e-03
|
||||
25 3.7186580773971665e-03 -1.6137182737049823e-04 2.6515841867995930e-03
|
||||
26 -2.9661843277505790e-03 -4.1377685212392670e-03 -7.6528608606584066e-04
|
||||
27 1.3269926264425885e-03 6.2138292007353785e-03 -2.5379560415173348e-03
|
||||
28 4.2062291078341146e-03 -1.1839109861043232e-03 2.6401605387391131e-03
|
||||
29 -3.5767537560882274e-03 -3.4808720290122512e-03 -1.1429762022147198e-03
|
||||
...
|
||||
91
unittest/force-styles/tests/mol-pair-soft.yaml
Normal file
91
unittest/force-styles/tests/mol-pair-soft.yaml
Normal file
@ -0,0 +1,91 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Mon Aug 3 06:22:52 202
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair soft
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
input_file: in.fourmol
|
||||
pair_style: soft 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 0.4 4.0
|
||||
2 2 0.1 2.0
|
||||
2 4 0.1 1.0
|
||||
3 3 0.4 3.2
|
||||
4 4 0.3 3.1
|
||||
5 5 0.3 3.1
|
||||
extract: ! |
|
||||
a 2
|
||||
natoms: 29
|
||||
init_vdwl: 1.84744817921225
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
2.6985212108047096e+00 1.8929069643988077e+00 1.7058942753638846e+00 -6.5932149182557875e-01 6.7921581099237543e-02 -3.2192722305869170e-01
|
||||
init_forces: ! |2
|
||||
1 2.8065059411338959e-02 1.4475400640818467e-01 6.2167976642541665e-02
|
||||
2 3.5911509159733825e-02 7.5792446542598854e-02 -1.6618358082877357e-02
|
||||
3 -1.4978210463219779e-01 6.4481690232657984e-02 4.0565044686902113e-02
|
||||
4 -7.6956178069581604e-02 5.6986638675930908e-03 -4.0814530409352151e-02
|
||||
5 -4.0306591454846857e-02 -4.0167644420758424e-02 7.2397076865240495e-02
|
||||
6 -2.7680420938296790e-01 2.5803299543823072e-02 -7.6840385376372625e-02
|
||||
7 -2.4311862474414389e-01 6.9534442210756123e-02 -2.5757742214265328e-01
|
||||
8 -1.4609308552009195e-01 3.5839567510574058e-02 8.7965658071998507e-02
|
||||
9 -2.2929283546198997e-02 5.7589458497830828e-02 1.4659458498861072e-01
|
||||
10 7.6881898642091440e-02 -2.1261632693724342e-01 2.3398538464963828e-02
|
||||
11 -2.5548488247743126e-02 -9.5728272008179738e-02 -8.5017558264751270e-02
|
||||
12 4.5575293493957508e-01 4.4215285128865606e-02 -1.0838174668791306e-01
|
||||
13 8.7385440814045964e-02 1.4369146254701298e-02 -3.2854342757696768e-02
|
||||
14 5.4238600872785710e-02 1.2802731437212927e-02 -1.1831929886630289e-01
|
||||
15 1.2787389224046808e-01 1.0432267515211492e-01 7.7710287049113339e-04
|
||||
16 9.3724777378964522e-02 -2.2611686804396253e-01 1.2700219209206529e-01
|
||||
17 2.1704452138768593e-02 -8.0574301376769353e-02 1.7555546790510568e-01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 -1.5429553120582700e-02 -1.3201999530845885e-02 -3.8812356720092350e-03
|
||||
20 1.5429553120582700e-02 1.3201999530845885e-02 3.8812356720092350e-03
|
||||
21 -5.9237200537052750e-03 -7.4084310160892428e-03 2.2124250397136089e-02
|
||||
22 -2.9672881568896178e-02 -1.1298549967770084e-02 -2.4947019320590125e-02
|
||||
23 3.5596601622601455e-02 1.8706980983859325e-02 2.8227689234540335e-03
|
||||
24 5.0712775121559053e-03 -1.9757475974717414e-02 1.1753823978318308e-02
|
||||
25 -3.1967679147319392e-02 -7.0718964196126964e-03 -2.2042768641089366e-02
|
||||
26 2.6896401635163485e-02 2.6829372394330111e-02 1.0288944662771058e-02
|
||||
27 2.6771292067361979e-03 -2.1880100266431633e-02 7.4597018341065590e-03
|
||||
28 -3.4007977163362471e-02 1.3475065504780902e-03 -1.9395024081220218e-02
|
||||
29 3.1330847956626273e-02 2.0532593715953545e-02 1.1935322247113659e-02
|
||||
run_vdwl: 1.83829828942125
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
2.6892905229741615e+00 1.8773074522980040e+00 1.6971210837031294e+00 -6.5045070186391307e-01 7.2382715610406489e-02 -3.1681519062327174e-01
|
||||
run_forces: ! |2
|
||||
1 2.7626736118196951e-02 1.4393320832535667e-01 6.1549716299969727e-02
|
||||
2 3.6117855438409743e-02 7.4101092202603608e-02 -1.5982378744262574e-02
|
||||
3 -1.4724464325147221e-01 6.3219011620168297e-02 4.0388108895068615e-02
|
||||
4 -7.6142171668294706e-02 5.6496466639128981e-03 -4.0386869007112844e-02
|
||||
5 -4.0845938192134723e-02 -3.9805571389576196e-02 7.1745451157293180e-02
|
||||
6 -2.7527768022693161e-01 2.5778246462400661e-02 -7.7040603979213237e-02
|
||||
7 -2.4250670528501000e-01 6.8897598543317229e-02 -2.5678447165959417e-01
|
||||
8 -1.4768375175165319e-01 3.4263039142501096e-02 8.6711776256619397e-02
|
||||
9 -2.4526067920006105e-02 5.8596447742611704e-02 1.4573287230011606e-01
|
||||
10 7.6802510950124692e-02 -2.1164687608059429e-01 2.3118841931212428e-02
|
||||
11 -2.6559265146753799e-02 -9.4978549234924270e-02 -8.4152147696980151e-02
|
||||
12 4.5379546778717467e-01 4.3667011070801773e-02 -1.0853187850141469e-01
|
||||
13 8.5243479408163791e-02 1.3932000514239925e-02 -3.1381748012984677e-02
|
||||
14 5.1435367326329827e-02 1.3343258442794605e-02 -1.1493564124751957e-01
|
||||
15 1.3339128203385975e-01 1.0558053320609068e-01 2.3707977032699952e-05
|
||||
16 9.4366892717143866e-02 -2.2462180300122347e-01 1.2495235545192762e-01
|
||||
17 2.2006631662853070e-02 -7.9908294230480917e-02 1.7497290857984224e-01
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 -1.3898431312129608e-02 -1.2070560777062287e-02 -3.3245364297847099e-03
|
||||
20 1.3898431312129608e-02 1.2070560777062287e-02 3.3245364297847099e-03
|
||||
21 -5.8721416852572598e-03 -6.8221851033155260e-03 2.1661339404847622e-02
|
||||
22 -2.9638222891418445e-02 -1.1252824193905071e-02 -2.4457744535956755e-02
|
||||
23 3.5510364576675703e-02 1.8075009297220598e-02 2.7964051311091332e-03
|
||||
24 5.0213385208849031e-03 -1.9249804126643937e-02 1.1342934749424504e-02
|
||||
25 -3.2261395726667752e-02 -7.9697928334289368e-03 -2.2443097170728836e-02
|
||||
26 2.7240057205782847e-02 2.7219596960072874e-02 1.1100162421304330e-02
|
||||
27 2.8815022657343505e-03 -2.1811274153260882e-02 7.0034740967186253e-03
|
||||
28 -3.4289853071041654e-02 1.1414224698740975e-03 -1.9420628895038074e-02
|
||||
29 3.1408350805307308e-02 2.0669851683386784e-02 1.2417154798319450e-02
|
||||
...
|
||||
93
unittest/force-styles/tests/mol-pair-ufm.yaml
Normal file
93
unittest/force-styles/tests/mol-pair-ufm.yaml
Normal file
@ -0,0 +1,93 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Mon Aug 3 07:56:59 202
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair ufm
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
input_file: in.fourmol
|
||||
pair_style: ufm 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 45 1
|
||||
2 2 2.5 0.5
|
||||
2 4 1.25 0.3
|
||||
3 3 90 1.2
|
||||
4 4 50 1.2
|
||||
5 5 50 1.2
|
||||
extract: ! |
|
||||
epsilon 2
|
||||
sigma 2
|
||||
scale 2
|
||||
natoms: 29
|
||||
init_vdwl: 15.9448178985075
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
1.9732282556036175e+01 1.9835191003877362e+01 2.7171236603180098e+01 -6.0276271530964340e+00 2.5967187784084929e+00 -8.1372045900773349e-01
|
||||
init_forces: ! |2
|
||||
1 4.5504248628334903e-01 3.4810456499439786e+00 2.2933676689669587e+00
|
||||
2 7.6305168829957026e-01 6.3530317978445050e-01 -8.9036825876478831e-01
|
||||
3 -1.8690601375791762e+00 -2.1645243477399765e+00 -6.8190730045491799e-01
|
||||
4 -4.9060182878861497e-01 6.5876976602437076e-02 -3.5503868870755761e-01
|
||||
5 -2.0102869525213915e-01 -3.8949773372359570e-01 6.2535384203678079e-01
|
||||
6 -2.6274409039041418e+00 2.4336497785248898e+00 1.0369661611270873e+00
|
||||
7 -1.3560259995068289e+00 -1.2772656392333670e-01 -7.1023140339542641e+00
|
||||
8 -6.4025705488694629e-01 1.0679865652191836e-01 4.5451315353321204e+00
|
||||
9 2.9507058002930570e-01 3.4981430259329627e-01 1.3803472304944715e+00
|
||||
10 1.6374694484178089e+00 -3.0558458419429053e+00 -1.3354748713256701e+00
|
||||
11 -1.0758177441827732e-01 -3.4994788188976184e-01 -5.1197568645668567e-01
|
||||
12 2.5492171186156019e+00 6.5886771199024263e-01 -1.0862959541524593e+00
|
||||
13 4.7621167365961320e-01 -1.8587205385870362e-01 -1.0222940193228331e-02
|
||||
14 -1.7603608882946584e-01 4.3504499871130406e-02 -5.0281518244465484e-01
|
||||
15 4.5361490089936077e-02 5.1848034510437291e-01 1.5415051650370429e-01
|
||||
16 2.1328814585282205e+00 -2.1866672606821682e+00 -2.4060706185663778e+00
|
||||
17 -8.9999804484173351e-01 1.4743507307760853e-01 4.8534606303597769e+00
|
||||
18 1.2106041473247691e-02 1.8842262895887824e-02 -8.5584514737465592e-03
|
||||
19 -1.3385261603705734e-04 -1.1135664238248275e-04 -4.7773605824832037e-05
|
||||
20 1.4175280884626526e-04 1.2599331315280051e-04 1.4735526619335452e-05
|
||||
21 -3.0992491483280571e-01 -3.7873259082555194e-01 1.1107164955435957e+00
|
||||
22 -5.3868102728249767e-01 -1.3058785720297120e-01 -8.4490111696627568e-01
|
||||
23 8.4861881376462789e-01 5.0930289141035923e-01 -2.6583104815819147e-01
|
||||
24 2.3873703064906404e-01 -1.0027550706486636e+00 5.8324803300429706e-01
|
||||
25 -7.6174385767345199e-01 1.2255216806610444e-01 -6.4030765955815661e-01
|
||||
26 5.2462722077066415e-01 8.8068125955598875e-01 5.9367518146113858e-02
|
||||
27 1.6145714500530384e-01 -1.1022323446883984e+00 3.9068430664596004e-01
|
||||
28 -8.1023255837556163e-01 3.4809165087801702e-01 -5.4818142230389000e-01
|
||||
29 6.4875279039251865e-01 7.5412850363458084e-01 1.5750233339920508e-01
|
||||
run_vdwl: 15.8616853432207
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
1.9704622560525500e+01 1.9754158723084281e+01 2.6918293581501548e+01 -5.9193995790449732e+00 2.5978531689912998e+00 -6.8056943099087752e-01
|
||||
run_forces: ! |2
|
||||
1 4.6903795102238893e-01 3.4471790043074155e+00 2.2640326341430215e+00
|
||||
2 7.6427680253286634e-01 6.4702697653716934e-01 -8.6215350378922051e-01
|
||||
3 -1.8902490585622824e+00 -2.1559409924348119e+00 -6.9086875111459189e-01
|
||||
4 -4.7430793207488930e-01 6.2813433399308227e-02 -3.5076010872032221e-01
|
||||
5 -1.9879364631586235e-01 -3.8501258616973499e-01 6.1824037742347249e-01
|
||||
6 -2.5716612036374440e+00 2.4177563896101719e+00 1.0062676333138174e+00
|
||||
7 -1.3347634312538770e+00 -1.4511347465531174e-01 -6.9675921787319837e+00
|
||||
8 -7.1498788348429509e-01 1.5391724346667593e-01 4.4685151545430370e+00
|
||||
9 2.9615072254263686e-01 3.3708016766855387e-01 1.3713681175110519e+00
|
||||
10 1.6655332876219688e+00 -3.0788062316905531e+00 -1.3504181585572872e+00
|
||||
11 -1.0306905364905536e-01 -3.3356589147782040e-01 -4.8759025549290741e-01
|
||||
12 2.5169000137107895e+00 6.4582882727212410e-01 -1.1056167824067793e+00
|
||||
13 4.7054556829988514e-01 -1.7465871278068992e-01 -8.8125330381007318e-03
|
||||
14 -1.7032572507595736e-01 3.5259835099716995e-02 -4.8334906008812817e-01
|
||||
15 4.2767520433916968e-02 5.2350958298539818e-01 1.6209825101785580e-01
|
||||
16 2.1143962306578636e+00 -2.1840227122816378e+00 -2.4240301278985545e+00
|
||||
17 -8.9533735300142869e-01 1.6722226177508540e-01 4.8470364684175822e+00
|
||||
18 1.2261297596017708e-02 1.9073134618042799e-02 -8.6622912414690278e-03
|
||||
19 -9.2155271780368733e-05 -7.6243732200517104e-05 -3.8917607684509680e-05
|
||||
20 8.7189700241686489e-05 7.8281328511723715e-05 9.4703340946688672e-06
|
||||
21 -3.1869976742612299e-01 -3.5843123331627225e-01 1.1070634590860970e+00
|
||||
22 -5.5867106087024820e-01 -1.4541411463906775e-01 -8.4593741645822229e-01
|
||||
23 8.7738409629915826e-01 5.0382698964562944e-01 -2.6114213167044648e-01
|
||||
24 2.6498504176502491e-01 -1.0258227472014936e+00 6.0360128434208293e-01
|
||||
25 -8.0774237261472659e-01 1.1152388846740779e-01 -6.8104225005845753e-01
|
||||
26 5.4439728655438058e-01 9.1478096833295830e-01 7.9776496092276342e-02
|
||||
27 1.7993245937868463e-01 -1.1162011028189709e+00 3.7656761514775627e-01
|
||||
28 -8.3013122622639413e-01 3.5173620238034337e-01 -5.5033868810132658e-01
|
||||
29 6.5017640134854016e-01 7.6445285630405291e-01 1.7377619360333854e-01
|
||||
...
|
||||
89
unittest/force-styles/tests/mol-pair-yukawa.yaml
Normal file
89
unittest/force-styles/tests/mol-pair-yukawa.yaml
Normal file
@ -0,0 +1,89 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Sat Aug 1 18:01:12 202
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair yukawa
|
||||
pre_commands: ! ""
|
||||
post_commands: ! ""
|
||||
input_file: in.fourmol
|
||||
pair_style: yukawa 2.0 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 100.0
|
||||
2 2 1.0
|
||||
2 4 0.2
|
||||
3 3 350.0
|
||||
4 4 250.0
|
||||
5 5 250.0
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 12.1140092545333
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
1.5340283897676171e+01 1.5286756739439106e+01 2.0087158519042458e+01 -4.8365264950233238e+00 1.3285673835968570e+00 -4.5678403668669543e-01
|
||||
init_forces: ! |2
|
||||
1 2.3869404989361082e-01 2.4974819612535493e+00 1.4483647655555152e+00
|
||||
2 4.3730528059976720e-01 4.1898104214730286e-01 -4.8664683716446089e-01
|
||||
3 -1.3109224137058761e+00 -1.3274920047212022e+00 -3.6931436509951809e-01
|
||||
4 -3.4346983861500635e-01 2.2942122345247163e-02 -2.3551452546509499e-01
|
||||
5 -1.8012880393025041e-01 -2.3749729580708490e-01 4.0400600035542561e-01
|
||||
6 -2.1639702900477360e+00 1.8980939399760934e+00 1.2714184627324070e+00
|
||||
7 -1.0936062933595951e+00 -3.0636657995642624e-01 -5.2960940290204492e+00
|
||||
8 -3.8827955221479316e-01 3.1426728532389085e-02 2.8394041351918178e+00
|
||||
9 1.5368263344978775e-01 2.1865490459365688e-01 8.8769541289220777e-01
|
||||
10 1.3588450860519290e+00 -2.2806966159856401e+00 -8.1908045358117432e-01
|
||||
11 -8.6499858141495717e-02 -2.9777398558638407e-01 -3.5092929329928163e-01
|
||||
12 1.9044005469032417e+00 4.0834439156564895e-01 -6.5603032625832958e-01
|
||||
13 3.3024716927088377e-01 -8.6615464001991826e-02 -2.9586981498950473e-02
|
||||
14 -1.7682143171145703e-02 4.8159764902001065e-02 -3.9838676151917851e-01
|
||||
15 1.7475186441612350e-01 3.8040978212159116e-01 5.4401174874445610e-02
|
||||
16 1.5901172590935342e+00 -1.6594600995387174e+00 -2.0356076765439166e+00
|
||||
17 -7.4058571445730048e-01 1.2831409932683097e-01 3.8350153767982564e+00
|
||||
18 8.8747566236698133e-02 1.4330079958611378e-01 -9.6006094654911278e-02
|
||||
19 -1.4234238386076048e-02 -9.0631458107939978e-03 -1.3174253552297375e-02
|
||||
20 1.6425234257211201e-02 1.5552452664103624e-02 -1.5423196983825205e-03
|
||||
21 -1.7755994496717462e-01 -2.5448522901203424e-01 6.6811268477306107e-01
|
||||
22 -3.4551156678873390e-01 -8.7289767571394880e-02 -5.2760313654039959e-01
|
||||
23 5.3935430069767432e-01 3.2087311244015737e-01 -1.5937976712249299e-01
|
||||
24 1.7128322642385302e-01 -6.0775234175455051e-01 3.9943742593156972e-01
|
||||
25 -4.6938148762176046e-01 7.5551014829863247e-02 -3.8064722986340110e-01
|
||||
26 3.3714308699883677e-01 5.5247445857621902e-01 4.3854186832049238e-02
|
||||
27 9.4797146110160047e-02 -6.8646247310384589e-01 2.4639304651374588e-01
|
||||
28 -5.1616210292097298e-01 2.1221625027252755e-01 -3.4651058440874610e-01
|
||||
29 4.1219979792460537e-01 4.6817817771676995e-01 1.0395196284048441e-01
|
||||
run_vdwl: 12.0568557171451
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
1.5330000071826197e+01 1.5239894051288136e+01 1.9897262789051808e+01 -4.7587838511570570e+00 1.3293139763213948e+00 -3.6500487827547595e-01
|
||||
run_forces: ! |2
|
||||
1 2.4975440071812444e-01 2.4792701761727871e+00 1.4325644398779867e+00
|
||||
2 4.3722176194250578e-01 4.2270920801895068e-01 -4.7047803648254372e-01
|
||||
3 -1.3217795113851245e+00 -1.3237236534495787e+00 -3.7619349309100752e-01
|
||||
4 -3.3441758497253044e-01 2.1746063589894216e-02 -2.3341724720843662e-01
|
||||
5 -1.7902515320967879e-01 -2.3570567001146420e-01 4.0022831379592089e-01
|
||||
6 -2.1131663779213752e+00 1.8738175513340289e+00 1.2185758983803003e+00
|
||||
7 -1.0832597573629019e+00 -3.1214009378381086e-01 -5.1703647184513262e+00
|
||||
8 -4.5689695827862370e-01 7.2729060242302149e-02 2.7897946190178557e+00
|
||||
9 1.5181644796517385e-01 2.1252275080244398e-01 8.8106700117376502e-01
|
||||
10 1.3826246193191662e+00 -2.2989979235807922e+00 -8.2945828121334308e-01
|
||||
11 -8.4017809589640072e-02 -2.8842393883530787e-01 -3.3758871339567337e-01
|
||||
12 1.8849845925556798e+00 4.0051218037170749e-01 -6.6606866421666999e-01
|
||||
13 3.2520800533491434e-01 -8.1065392330917391e-02 -2.7689170375300241e-02
|
||||
14 -1.7055234529525065e-02 4.3269029062384674e-02 -3.8697701850574379e-01
|
||||
15 1.7869578995751320e-01 3.8596685663725833e-01 5.7300850943067409e-02
|
||||
16 1.5804080557913573e+00 -1.6610668419278056e+00 -2.0542271263536747e+00
|
||||
17 -7.3877483193751703e-01 1.4523777955675660e-01 3.8371392727298597e+00
|
||||
18 8.9747195983243683e-02 1.4449283346224664e-01 -9.6968621917516526e-02
|
||||
19 -1.3253521272585549e-02 -8.3094669208279397e-03 -1.3050917979350433e-02
|
||||
20 1.4949572105708266e-02 1.4324580084895622e-02 -1.4930986692723782e-03
|
||||
21 -1.8461121263224514e-01 -2.4356169781155593e-01 6.6889447440320360e-01
|
||||
22 -3.5912054426479384e-01 -9.6623282650012576e-02 -5.3028367804642962e-01
|
||||
23 5.6011812529580063e-01 3.1907494235924094e-01 -1.5756674673910209e-01
|
||||
24 1.9136147522334027e-01 -6.2910044529930087e-01 4.1784800880923728e-01
|
||||
25 -5.0574657365861708e-01 6.9048712650996977e-02 -4.1281223901052716e-01
|
||||
26 3.5337381289277175e-01 5.8004107025814688e-01 5.7416816758216777e-02
|
||||
27 1.0755942410536246e-01 -6.9796191232134375e-01 2.3910802875620396e-01
|
||||
28 -5.3147795503156714e-01 2.1552315291984012e-01 -3.4983801773915779e-01
|
||||
29 4.1477974685606378e-01 4.7639437139883750e-01 1.1453806474945682e-01
|
||||
...
|
||||
Reference in New Issue
Block a user