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Merge branch 'master' into write-bonus-data

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This commit is contained in:
Axel Kohlmeyer
2020-07-15 15:20:34 -04:00
parent 2fb0f95324 7a312ca8d8
commit bf37e6aae1
175 changed files with 6613 additions and 6613 deletions
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78
cmake/Modules/Packages/GPU.cmake
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@ -64,30 +64,41 @@ if(GPU_API STREQUAL "CUDA")
# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ")
set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH}")
# Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ")
if((CUDA_VERSION VERSION_GREATER_EQUAL "3.2") AND (CUDA_VERSION VERSION_LESS "9.0"))
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_20,code=[sm_20,compute_20] ")
endif()
# Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
if(CUDA_VERSION VERSION_GREATER "4.9")
string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ")
# Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] ")
endif()
# Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35]")
endif()
# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
if(CUDA_VERSION VERSION_GREATER "5.9")
string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ")
if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
endif()
# Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
if(CUDA_VERSION VERSION_GREATER "7.9")
string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ")
if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
endif()
# Volta (GPU Arch 7.0) is supported by CUDA 9 and later
if(CUDA_VERSION VERSION_GREATER "8.9")
string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ")
if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
endif()
# Turing (GPU Arch 7.5) is supported by CUDA 10 and later
if(CUDA_VERSION VERSION_GREATER "9.9")
string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ")
if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
endif()
# Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
endif()
if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
message(WARNING "Unsupported CUDA version. Use at your own risk.")
endif()
cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS ${CUDA_REQUEST_PIC}
@ -226,30 +237,41 @@ elseif(GPU_API STREQUAL "HIP")
# build arch/gencode commands for nvcc based on CUDA toolkit version and use choice
# --arch translates directly instead of JIT, so this should be for the preferred or most common architecture
set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH} ")
set(HIP_CUDA_GENCODE "-arch=${HIP_ARCH}")
# Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0
if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0"))
string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ")
if((CUDA_VERSION VERSION_GREATER_EQUAL "3.2") AND (CUDA_VERSION VERSION_LESS "9.0"))
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_20,code=[sm_20,compute_20]")
endif()
# Kepler (GPU Arch 3.x) is supported by CUDA 5 and later
if(CUDA_VERSION VERSION_GREATER "4.9")
string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ")
# Kepler (GPU Arch 3.0) is supported by CUDA 5 to CUDA 10.2
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "11.0"))
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_30,code=[sm_30,compute_30]")
endif()
# Kepler (GPU Arch 3.5) is supported by CUDA 5 to CUDA 11.0
if((CUDA_VERSION VERSION_GREATER_EQUAL "5.0") AND (CUDA_VERSION VERSION_LESS "12.0"))
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_35,code=[sm_35,compute_35]")
endif()
# Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later
if(CUDA_VERSION VERSION_GREATER "5.9")
string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ")
if(CUDA_VERSION VERSION_GREATER_EQUAL "6.0")
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52]")
endif()
# Pascal (GPU Arch 6.x) is supported by CUDA 8 and later
if(CUDA_VERSION VERSION_GREATER "7.9")
string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ")
if(CUDA_VERSION VERSION_GREATER_EQUAL "8.0")
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61]")
endif()
# Volta (GPU Arch 7.0) is supported by CUDA 9 and later
if(CUDA_VERSION VERSION_GREATER "8.9")
string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ")
if(CUDA_VERSION VERSION_GREATER_EQUAL "9.0")
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_70,code=[sm_70,compute_70]")
endif()
# Turing (GPU Arch 7.5) is supported by CUDA 10 and later
if(CUDA_VERSION VERSION_GREATER "9.9")
string(APPEND HIP_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ")
if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
endif()
# Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
string(APPEND HIP_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
endif()
if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
message(WARNING "Unsupported CUDA version. Use at your own risk.")
endif()
endif()

13
doc/src/Build_extras.rst
View File

@ -105,10 +105,10 @@ CMake build
# generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA)
-D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda
# value = sm_XX, see below
# default is sm_30
# default is sm_50
-D HIP_ARCH=value # primary GPU hardware choice for GPU_API=hip
# value depends on selected HIP_PLATFORM
# default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_30' for HIP_PLATFORM=nvcc
# default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_50' for HIP_PLATFORM=nvcc
-D HIP_USE_DEVICE_SORT=value # enables GPU sorting
# value = yes (default) or no
-D CUDPP_OPT=value # optimization setting for GPU_API=cuda
@ -1255,6 +1255,15 @@ also typically :ref:`install the USER-OMP package <user-omp>`, as it can be
used in tandem with the USER-INTEL package to good effect, as explained
on the :doc:`Speed intel <Speed_intel>` doc page.
When using Intel compilers version 16.0 or later is required. You can
also use the GNU or Clang compilers and they will provide performance
improvements over regular styles and USER-OMP styles, but less so than
with the Intel compilers. Please also note, that some compilers have
been found to apply memory alignment constraints incompletely or
incorrectly and thus can cause segmentation faults in otherwise correct
code when using features from the USER-INTEL package.
CMake build
^^^^^^^^^^^

3
doc/src/Packages_details.rst
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@ -306,7 +306,8 @@ gpu" or "-suffix gpu" :doc:`command-line switches <Run_options>`. See
also the :ref:`KOKKOS <PKG-KOKKOS>` package, which has GPU-enabled styles.
**Authors:** Mike Brown (Intel) while at Sandia and ORNL and Trung Nguyen
(Northwestern U) while at ORNL.
(Northwestern U) while at ORNL and later. AMD HIP support by Evgeny
Kuznetsov, Vladimir Stegailov, and Vsevolod Nikolskiy (HSE University).
**Install:**

4
doc/src/Speed_gpu.rst
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@ -50,6 +50,10 @@ but this can be overridden using the device option of the :doc:`package <package
command. run lammps/lib/gpu/ocl_get_devices to get a list of available
platforms and devices with a suitable ICD available.
To compute and use this package in HIP mode, you have to have the AMD ROCm
software installed. Versions of ROCm older than 3.5 are currently deprecated
by AMD.
**Building LAMMPS with the GPU package:**
See the :ref:`Build extras <gpu>` doc page for

6
doc/src/Speed_intel.rst
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@ -138,10 +138,10 @@ For Intel Xeon Phi co-processors (Offload):
**Required hardware/software:**
When using Intel compilers version 16.0 or later is required.
In order to use offload to co-processors, an Intel Xeon Phi
co-processor and an Intel compiler are required. For this, the
recommended version of the Intel compiler is 14.0.1.106 or
versions 15.0.2.044 and higher.
co-processor and an Intel compiler are required.
Although any compiler can be used with the USER-INTEL package,
currently, vectorization directives are disabled by default when

44
src/KIM/kim_interactions.cpp
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@ -71,6 +71,7 @@
#include "universe.h"
#include "input.h"
#include "variable.h"
#include "utils.h"
#include "fix_store_kim.h"
extern "C" {
@ -149,10 +150,6 @@ void KimInteractions::do_setup(int narg, char **arg)
simulatorModel,"atom-type-num-list",atom_type_num_list.c_str());
KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
int len = atom_type_sym_list.size()+1;
char *strbuf = new char[len];
char *strword;
// validate species selection
int sim_num_species;
@ -160,28 +157,21 @@ void KimInteractions::do_setup(int narg, char **arg)
char const *sim_species;
KIM_SimulatorModel_GetNumberOfSupportedSpecies(
simulatorModel,&sim_num_species);
strcpy(strbuf,atom_type_sym_list.c_str());
strword = strtok(strbuf," \t");
while (strword) {
for (auto atom_type_sym : utils::split_words(atom_type_sym_list)) {
species_is_supported = false;
if (strcmp(strword,"NULL") == 0) continue;
if (atom_type_sym == "NULL") continue;
for (int i=0; i < sim_num_species; ++i) {
KIM_SimulatorModel_GetSupportedSpecies(simulatorModel,i,&sim_species);
if (strcmp(sim_species,strword) == 0)
species_is_supported = true;
if (atom_type_sym == sim_species) species_is_supported = true;
}
if (!species_is_supported) {
std::string msg("Species '");
msg += strword;
msg += "' is not supported by this KIM Simulator Model";
std::string msg = "Species '";
msg += atom_type_sym + "' is not supported by this KIM Simulator Model";
error->all(FLERR,msg);
}
strword = strtok(NULL," \t");
}
delete[] strbuf;
}
else
{
} else {
KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
}
@ -204,17 +194,13 @@ void KimInteractions::do_setup(int narg, char **arg)
int sim_model_idx=-1;
for (int i=0; i < sim_fields; ++i) {
KIM_SimulatorModel_GetSimulatorFieldMetadata(
simulatorModel,i,&sim_lines,&sim_field);
simulatorModel,i,&sim_lines,&sim_field);
if (0 == strcmp(sim_field,"model-defn")) {
sim_model_idx = i;
for (int j=0; j < sim_lines; ++j) {
KIM_SimulatorModel_GetSimulatorFieldLine(
simulatorModel,sim_model_idx,j,&sim_value);
char strbuf[MAXLINE];
char * strword;
strcpy(strbuf,sim_value);
strword = strtok(strbuf," \t");
if (0==strcmp(strword,"KIM_SET_TYPE_PARAMETERS")) {
simulatorModel,sim_model_idx,j,&sim_value);
if (utils::strmatch(sim_value,"^KIM_SET_TYPE_PARAMETERS")) {
// Notes regarding the KIM_SET_TYPE_PARAMETERS command
// * This is an INTERNAL command.
// * It is intended for use only by KIM Simulator Models.
@ -226,11 +212,11 @@ void KimInteractions::do_setup(int narg, char **arg)
// * The command is not documented fully as it is expected to be
// temporary. Eventually it should be replaced by a more
// comprehensive symbolic types support in lammps.
KIM_SET_TYPE_PARAMETERS(sim_value);
} else {
KIM_SET_TYPE_PARAMETERS(sim_value);
} else {
input->one(sim_value);
}
}
}
}
}
@ -284,7 +270,7 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(char const *const input_line) cons
error->one(FLERR,"Parameter file not found");
}
char *species1, *species2, *the_rest, *check;
char *species1, *species2, *the_rest;
std::vector<char *> species;
for (int i = 0; i < atom->ntypes; ++i)
{

4
src/KIM/kim_param.h
View File

@ -81,10 +81,6 @@ public:
private:
void echo_var_assign(const std::string &name, const std::string &value) const;
private:
bool kim_param_get;
bool kim_param_set;
};
} // namespace LAMMPS_NS

16
src/KIM/pair_kim.cpp
View File

@ -285,13 +285,6 @@ void PairKIM::allocate()
void PairKIM::settings(int narg, char **arg)
{
// some of the code below needs to know the number of atom types,
// but that is not set until the simulation box is created.
if (domain->box_exist == 0)
error->all(FLERR,"May not use 'pair_style kim' command before "
"simulation box is defined");
// This is called when "pair_style kim ..." is read from input
// may be called multiple times
++settings_call_count;
@ -312,15 +305,6 @@ void PairKIM::settings(int narg, char **arg)
// first time called will do nothing...
kim_free();
// make sure things are allocated
if (allocated != 1) allocate();
// clear setflag to ensure coeff() is called after settings()
int n = atom->ntypes;
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
// set lmps_* bool flags
set_lmps_flags();

13
src/KOKKOS/fix_qeq_reax_kokkos.cpp
View File

@ -195,7 +195,6 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
type = atomKK->k_type.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
nlocal = atomKK->nlocal;
nall = atom->nlocal + atom->nghost;
newton_pair = force->newton_pair;
k_params.template sync<DeviceType>();
@ -207,6 +206,7 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
d_neighbors = k_list->d_neighbors;
d_ilist = k_list->d_ilist;
inum = list->inum;
ignum = inum + list->gnum;
copymode = 1;
@ -289,6 +289,8 @@ void FixQEqReaxKokkos<DeviceType>::pre_force(int vflag)
// calculate_Q();
k_s_hist.template sync<DeviceType>();
k_t_hist.template sync<DeviceType>();
calculate_q();
k_s_hist.template modify<DeviceType>();
k_t_hist.template modify<DeviceType>();
@ -373,7 +375,6 @@ void FixQEqReaxKokkos<DeviceType>::allocate_array()
}
// init_storage
const int ignum = atom->nlocal + atom->nghost;
FixQEqReaxKokkosZeroFunctor<DeviceType> zero_functor(this);
Kokkos::parallel_for(ignum,zero_functor);
@ -732,7 +733,7 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
FixQEqReaxKokkosSparse12Functor<DeviceType> sparse12_functor(this);
Kokkos::parallel_for(inum,sparse12_functor);
if (neighflag != FULL) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(inum,ignum),*this);
if (neighflag == HALF) {
FixQEqReaxKokkosSparse13Functor<DeviceType,HALF> sparse13_functor(this);
Kokkos::parallel_for(inum,sparse13_functor);
@ -788,7 +789,7 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
FixQEqReaxKokkosSparse22Functor<DeviceType> sparse22_functor(this);
Kokkos::parallel_for(inum,sparse22_functor);
if (neighflag != FULL) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(inum,ignum),*this);
if (need_dup)
dup_o.reset_except(d_o);
if (neighflag == HALF) {
@ -869,7 +870,7 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
FixQEqReaxKokkosSparse32Functor<DeviceType> sparse32_functor(this);
Kokkos::parallel_for(inum,sparse32_functor);
if (neighflag != FULL) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(inum,ignum),*this);
if (need_dup)
dup_o.reset_except(d_o);
if (neighflag == HALF) {
@ -927,7 +928,7 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
FixQEqReaxKokkosSparse22Functor<DeviceType> sparse22_functor(this);
Kokkos::parallel_for(inum,sparse22_functor);
if (neighflag != FULL) {
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(inum,ignum),*this);
if (need_dup)
dup_o.reset_except(d_o);
if (neighflag == HALF) {

2
src/KOKKOS/fix_qeq_reax_kokkos.h
View File

@ -151,7 +151,7 @@ class FixQEqReaxKokkos : public FixQEqReax {
double memory_usage();
private:
int inum;
int inum,ignum;
int allocated_flag;
int need_dup;

42
src/KOKKOS/pair_reaxc_kokkos.cpp
View File

@ -199,6 +199,8 @@ void PairReaxCKokkos<DeviceType>::setup()
hbond_parameters *hbp;
for (i = 1; i <= n; i++) {
if (map[i] == -1) continue;
// general
k_params_sing.h_view(i).mass = system->reax_param.sbp[map[i]].mass;
@ -229,6 +231,8 @@ void PairReaxCKokkos<DeviceType>::setup()
k_params_sing.h_view(i).p_hbond = system->reax_param.sbp[map[i]].p_hbond;
for (j = 1; j <= n; j++) {
if (map[j] == -1) continue;
twbp = &(system->reax_param.tbp[map[i]][map[j]]);
// vdW
@ -270,6 +274,8 @@ void PairReaxCKokkos<DeviceType>::setup()
k_params_twbp.h_view(i,j).p_ovun1 = twbp->p_ovun1;
for (k = 1; k <= n; k++) {
if (map[k] == -1) continue;
// Angular
thbh = &(system->reax_param.thbp[map[i]][map[j]][map[k]]);
thbp = &(thbh->prm[0]);
@ -290,6 +296,8 @@ void PairReaxCKokkos<DeviceType>::setup()
k_params_hbp.h_view(i,j,k).r0_hb = hbp->r0_hb;
for (m = 1; m <= n; m++) {
if (map[m] == -1) continue;
// Torsion
fbh = &(system->reax_param.fbp[map[i]][map[j]][map[k]][map[m]]);
fbp = &(fbh->prm[0]);
@ -377,7 +385,9 @@ void PairReaxCKokkos<DeviceType>::init_md()
d_LR = k_LR.template view<DeviceType>();
for (int i = 1; i <= ntypes; ++i) {
if (map[i] == -1) continue;
for (int j = i; j <= ntypes; ++j) {
if (map[j] == -1) continue;
int n = LR[i][j].n;
if (n == 0) continue;
k_LR.h_view(i,j).dx = LR[i][j].dx;
@ -539,7 +549,9 @@ void PairReaxCKokkos<DeviceType>::Deallocate_Lookup_Tables()
ntypes = atom->ntypes;
for( i = 0; i <= ntypes; ++i ) {
for( j = i; j <= ntypes; ++j )
if (map[i] == -1) continue;
for( j = i; j <= ntypes; ++j ) {
if (map[i] == -1) continue;
if (LR[i][j].n) {
sfree( control->error_ptr, LR[i][j].y, "LR[i,j].y" );
sfree( control->error_ptr, LR[i][j].H, "LR[i,j].H" );
@ -548,6 +560,7 @@ void PairReaxCKokkos<DeviceType>::Deallocate_Lookup_Tables()
sfree( control->error_ptr, LR[i][j].ele, "LR[i,j].ele" );
sfree( control->error_ptr, LR[i][j].CEclmb, "LR[i,j].CEclmb" );
}
}
sfree( control->error_ptr, LR[i], "LR[i]" );
}
sfree( control->error_ptr, LR, "LR" );
@ -3659,33 +3672,6 @@ void PairReaxCKokkos<DeviceType>::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i,
}
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void *PairReaxCKokkos<DeviceType>::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str,"chi") == 0 && chi) {
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) chi[i] = system->reax_param.sbp[map[i]].chi;
else chi[i] = 0.0;
return (void *) chi;
}
if (strcmp(str,"eta") == 0 && eta) {
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) eta[i] = system->reax_param.sbp[map[i]].eta;
else eta[i] = 0.0;
return (void *) eta;
}
if (strcmp(str,"gamma") == 0 && gamma) {
for (int i = 1; i <= atom->ntypes; i++)
if (map[i] >= 0) gamma[i] = system->reax_param.sbp[map[i]].gamma;
else gamma[i] = 0.0;
return (void *) gamma;
}
return NULL;
}
/* ----------------------------------------------------------------------
setup for energy, virial computation
see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)

1
src/KOKKOS/pair_reaxc_kokkos.h
View File

@ -121,7 +121,6 @@ class PairReaxCKokkos : public PairReaxC {
void ev_setup(int, int, int alloc = 1);
void compute(int, int);
void *extract(const char *, int &);
void init_style();
double memory_usage();
void FindBond(int &);

2
src/MISC/fix_ttm.cpp
View File

@ -515,7 +515,7 @@ void FixTTM::end_of_step()
total_nnodes,MPI_DOUBLE,MPI_SUM,world);
if (me == 0) {
fprintf(fp,BIGINT_FORMAT,update->ntimestep);
fmt::print(fp,"{}",update->ntimestep);
double T_a;
for (int ixnode = 0; ixnode < nxnodes; ixnode++)

78
src/RIGID/fix_rigid.cpp
View File

@ -36,6 +36,7 @@
#include "error.h"
#include "rigid_const.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -414,9 +415,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"temp") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 &&
strcmp(style,"rigid/nvt/omp") != 0 &&
strcmp(style,"rigid/npt/omp") != 0)
if (!utils::strmatch(style,"^rigid/n.t"))
error->all(FLERR,"Illegal fix rigid command");
tstat_flag = 1;
t_start = force->numeric(FLERR,arg[iarg+1]);
@ -426,9 +425,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"iso") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
strcmp(style,"rigid/npt/omp") != 0 &&
strcmp(style,"rigid/nph/omp") != 0)
if (!utils::strmatch(style,"^rigid/np."))
error->all(FLERR,"Illegal fix rigid command");
pcouple = XYZ;
p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
@ -444,9 +441,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"aniso") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
strcmp(style,"rigid/npt/omp") != 0 &&
strcmp(style,"rigid/nph/omp") != 0)
if (!utils::strmatch(style,"^rigid/np."))
error->all(FLERR,"Illegal fix rigid command");
p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
@ -461,9 +456,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"x") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
strcmp(style,"rigid/npt/omp") != 0 &&
strcmp(style,"rigid/nph/omp") != 0)
if (!utils::strmatch(style,"^rigid/np."))
error->all(FLERR,"Illegal fix rigid command");
p_start[0] = force->numeric(FLERR,arg[iarg+1]);
p_stop[0] = force->numeric(FLERR,arg[iarg+2]);
@ -473,9 +466,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"y") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
strcmp(style,"rigid/npt/omp") != 0 &&
strcmp(style,"rigid/nph/omp") != 0)
if (!utils::strmatch(style,"^rigid/np."))
error->all(FLERR,"Illegal fix rigid command");
p_start[1] = force->numeric(FLERR,arg[iarg+1]);
p_stop[1] = force->numeric(FLERR,arg[iarg+2]);
@ -485,9 +476,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"z") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
strcmp(style,"rigid/npt/omp") != 0 &&
strcmp(style,"rigid/nph/omp") != 0)
if (!utils::strmatch(style,"^rigid/np."))
error->all(FLERR,"Illegal fix rigid command");
p_start[2] = force->numeric(FLERR,arg[iarg+1]);
p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
@ -524,9 +513,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"tparam") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 &&
strcmp(style,"rigid/nvt/omp") != 0 &&
strcmp(style,"rigid/npt/omp") != 0)
if (!utils::strmatch(style,"^rigid/n.t"))
error->all(FLERR,"Illegal fix rigid command");
t_chain = force->inumeric(FLERR,arg[iarg+1]);
t_iter = force->inumeric(FLERR,arg[iarg+2]);
@ -535,9 +522,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"pchain") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command");
if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
strcmp(style,"rigid/npt/omp") != 0 &&
strcmp(style,"rigid/nph/omp") != 0)
if (!utils::strmatch(style,"^rigid/np."))
error->all(FLERR,"Illegal fix rigid command");
p_chain = force->inumeric(FLERR,arg[iarg+1]);
iarg += 2;
@ -623,10 +608,9 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
int nsum = 0;
for (ibody = 0; ibody < nbody; ibody++) nsum += nrigid[ibody];
if (me == 0) {
if (screen) fprintf(screen,"%d rigid bodies with %d atoms\n",nbody,nsum);
if (logfile) fprintf(logfile,"%d rigid bodies with %d atoms\n",nbody,nsum);
}
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} rigid bodies with {} atoms\n",
nbody,nsum));
}
/* ---------------------------------------------------------------------- */
@ -720,12 +704,9 @@ void FixRigid::init()
for (i = 0; i < modify->nfix; i++) {
if (modify->fix[i]->rigid_flag) rflag = 1;
if (rflag && (modify->fmask[i] & POST_FORCE) &&
!modify->fix[i]->rigid_flag) {
char str[128];
snprintf(str,128,"Fix %s alters forces after fix rigid",
modify->fix[i]->id);
error->warning(FLERR,str);
}
!modify->fix[i]->rigid_flag)
error->warning(FLERR,fmt::format("Fix {} alters forces after fix "
"rigid",modify->fix[i]->id));
}
}
@ -2300,12 +2281,9 @@ void FixRigid::readfile(int which, double *vec,
if (me == 0) {
fp = fopen(inpfile,"r");
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open fix rigid inpfile %s",inpfile);
error->one(FLERR,str);
}
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open fix rigid file {}: {}",
inpfile,utils::getsyserror()));
while (1) {
eof = fgets(line,MAXLINE,fp);
if (eof == NULL) error->one(FLERR,"Unexpected end of fix rigid file");
@ -2410,19 +2388,15 @@ void FixRigid::write_restart_file(const char *file)
{
if (me) return;
char outfile[128];
snprintf(outfile,128,"%s.rigid",file);
FILE *fp = fopen(outfile,"w");
if (fp == NULL) {
char str[192];
snprintf(str,192,"Cannot open fix rigid restart file %s",outfile);
error->one(FLERR,str);
}
auto outfile = std::string(file) + ".rigid";
FILE *fp = fopen(outfile.c_str(),"w");
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open fix rigid restart file {}: {}",
outfile,utils::getsyserror()));
fprintf(fp,"# fix rigid mass, COM, inertia tensor info for "
"%d bodies on timestep " BIGINT_FORMAT "\n\n",
nbody,update->ntimestep);
fprintf(fp,"%d\n",nbody);
fmt::print(fp,"# fix rigid mass, COM, inertia tensor info for "
"{} bodies on timestep {}\n\n",nbody,update->ntimestep);
fmt::print(fp,"{}\n",nbody);
// compute I tensor against xyz axes from diagonalized I and current quat
// Ispace = P Idiag P_transpose

111
src/RIGID/fix_rigid_small.cpp
View File

@ -40,6 +40,7 @@
#include "error.h"
#include "rigid_const.h"
#include "utils.h"
#include "fmt/format.h"
#include <map>
@ -248,8 +249,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"temp") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
if (strcmp(style,"rigid/nvt/small") != 0 &&
strcmp(style,"rigid/npt/small") != 0)
if (!utils::strmatch(style,"^rigid/n.t/small"))
error->all(FLERR,"Illegal fix rigid command");
tstat_flag = 1;
t_start = force->numeric(FLERR,arg[iarg+1]);
@ -259,9 +259,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"iso") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
if (strcmp(style,"rigid/npt/small") != 0 &&
strcmp(style,"rigid/nph/small") != 0)
error->all(FLERR,"Illegal fix rigid/small command");
if (!utils::strmatch(style,"^rigid/np./small"))
error->all(FLERR,"Illegal fix rigid/small command");
pcouple = XYZ;
p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
@ -276,9 +275,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"aniso") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
if (strcmp(style,"rigid/npt/small") != 0 &&
strcmp(style,"rigid/nph/small") != 0)
error->all(FLERR,"Illegal fix rigid/small command");
if (!utils::strmatch(style,"^rigid/np./small"))
error->all(FLERR,"Illegal fix rigid/small command");
p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
p_period[0] = p_period[1] = p_period[2] =
@ -292,6 +290,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"x") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
if (!utils::strmatch(style,"^rigid/np./small"))
error->all(FLERR,"Illegal fix rigid/small command");
p_start[0] = force->numeric(FLERR,arg[iarg+1]);
p_stop[0] = force->numeric(FLERR,arg[iarg+2]);
p_period[0] = force->numeric(FLERR,arg[iarg+3]);
@ -300,6 +300,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"y") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
if (!utils::strmatch(style,"^rigid/np./small"))
error->all(FLERR,"Illegal fix rigid/small command");
p_start[1] = force->numeric(FLERR,arg[iarg+1]);
p_stop[1] = force->numeric(FLERR,arg[iarg+2]);
p_period[1] = force->numeric(FLERR,arg[iarg+3]);
@ -308,6 +310,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"z") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
if (!utils::strmatch(style,"^rigid/np./small"))
error->all(FLERR,"Illegal fix rigid/small command");
p_start[2] = force->numeric(FLERR,arg[iarg+1]);
p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
p_period[2] = force->numeric(FLERR,arg[iarg+3]);
@ -343,20 +347,18 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"tparam") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
if (strcmp(style,"rigid/nvt/small") != 0 &&
strcmp(style,"rigid/npt/small") != 0)
if (!utils::strmatch(style,"^rigid/n.t/small"))
error->all(FLERR,"Illegal fix rigid/small command");
t_chain = force->numeric(FLERR,arg[iarg+1]);
t_iter = force->numeric(FLERR,arg[iarg+2]);
t_order = force->numeric(FLERR,arg[iarg+3]);
t_chain = force->inumeric(FLERR,arg[iarg+1]);
t_iter = force->inumeric(FLERR,arg[iarg+2]);
t_order = force->inumeric(FLERR,arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"pchain") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
if (strcmp(style,"rigid/npt/small") != 0 &&
strcmp(style,"rigid/nph/small") != 0)
if (!utils::strmatch(style,"^rigid/np./small"))
error->all(FLERR,"Illegal fix rigid/small command");
p_chain = force->numeric(FLERR,arg[iarg+1]);
p_chain = force->inumeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"gravity") == 0) {
@ -406,14 +408,9 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
create_bodies(bodyID);
if (customflag) delete [] bodyID;
double time2 = MPI_Wtime();
if (comm->me == 0) {
if (screen)
fprintf(screen," create bodies CPU = %g seconds\n",time2-time1);
if (logfile)
fprintf(logfile," create bodies CPU = %g seconds\n",time2-time1);
}
if (comm->me == 0)
utils::logmesg(lmp,fmt::format(" create bodies CPU = {:.3f} seconds\n",
MPI_Wtime()-time1));
// set nlocal_body and allocate bodies I own
@ -471,18 +468,10 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
MPI_Allreduce(&atomone,&atomall,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (me == 0) {
if (screen) {
fprintf(screen,"%d rigid bodies with " BIGINT_FORMAT " atoms\n",
nbody,atomall);
fprintf(screen," %g = max distance from body owner to body atom\n",
maxextent);
}
if (logfile) {
fprintf(logfile,"%d rigid bodies with " BIGINT_FORMAT " atoms\n",
nbody,atomall);
fprintf(logfile," %g = max distance from body owner to body atom\n",
maxextent);
}
auto msg = fmt::format(" {} rigid bodies with {} atoms\n",nbody,atomall);
msg += fmt::format(" {:.8} = max distance from body owner to body atom\n",
maxextent);
utils::logmesg(lmp,msg);
}
// initialize Marsaglia RNG with processor-unique seed
@ -567,12 +556,9 @@ void FixRigidSmall::init()
for (i = 0; i < modify->nfix; i++) {
if (modify->fix[i]->rigid_flag) rflag = 1;
if (rflag && (modify->fmask[i] & POST_FORCE) &&
!modify->fix[i]->rigid_flag) {
char str[128];
snprintf(str,128,"Fix %s alters forces after fix rigid",
modify->fix[i]->id);
error->warning(FLERR,str);
}
!modify->fix[i]->rigid_flag)
error->warning(FLERR,fmt::format("Fix {} alters forces after fix "
"rigid",modify->fix[i]->id));
}
}
@ -2459,12 +2445,9 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
if (me == 0) {
fp = fopen(inpfile,"r");
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open fix rigid/small inpfile %s",inpfile);
error->one(FLERR,str);
}
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open fix rigid/small file {}: {}",
inpfile,utils::getsyserror()));
while (1) {
eof = fgets(line,MAXLINE,fp);
if (eof == NULL)
@ -2574,19 +2557,15 @@ void FixRigidSmall::write_restart_file(const char *file)
// proc 0 opens file and writes header
if (me == 0) {
char outfile[128];
snprintf(outfile,128,"%s.rigid",file);
fp = fopen(outfile,"w");
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open fix rigid restart file %s",outfile);
error->one(FLERR,str);
}
auto outfile = std::string(file) + ".rigid";
fp = fopen(outfile.c_str(),"w");
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open fix rigid restart file {}: {}",
outfile,utils::getsyserror()));
fprintf(fp,"# fix rigid mass, COM, inertia tensor info for "
"%d bodies on timestep " BIGINT_FORMAT "\n\n",
nbody,update->ntimestep);
fprintf(fp,"%d\n",nbody);
fmt::print(fp,"# fix rigid mass, COM, inertia tensor info for "
"{} bodies on timestep {}\n\n",nbody,update->ntimestep);
fmt::print(fp,"{}\n",nbody);
}
// communication buffer for all my rigid body info
@ -3324,15 +3303,11 @@ void FixRigidSmall::reset_atom2body()
atom2body[i] = -1;
if (bodytag[i]) {
iowner = atom->map(bodytag[i]);
if (iowner == -1) {
char str[128];
sprintf(str,
"Rigid body atoms " TAGINT_FORMAT " " TAGINT_FORMAT
" missing on proc %d at step " BIGINT_FORMAT,
atom->tag[i],bodytag[i],comm->me,update->ntimestep);
error->one(FLERR,str);
if (iowner == -1)
error->one(FLERR,fmt::format("Rigid body atoms {} {} missing on "
"proc {} at step {}",atom->tag[i],
bodytag[i],comm->me,update->ntimestep));
}
atom2body[i] = bodyown[iowner];
}
}

116
src/RIGID/fix_shake.cpp
View File

@ -33,6 +33,7 @@
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -225,14 +226,9 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
find_clusters();
double time2 = MPI_Wtime();
if (comm->me == 0) {
if (screen)
fprintf(screen," find clusters CPU = %g seconds\n",time2-time1);
if (logfile)
fprintf(logfile," find clusters CPU = %g seconds\n",time2-time1);
}
if (comm->me == 0)
utils::logmesg(lmp,fmt::format(" find clusters CPU = {:.3f} seconds\n",
MPI_Wtime()-time1));
// initialize list of SHAKE clusters to constrain
@ -525,44 +521,31 @@ void FixShake::pre_neighbor()
if (shake_flag[i] == 2) {
atom1 = atom->map(shake_atom[i][0]);
atom2 = atom->map(shake_atom[i][1]);
if (atom1 == -1 || atom2 == -1) {
char str[128];
sprintf(str,"Shake atoms " TAGINT_FORMAT " " TAGINT_FORMAT
" missing on proc %d at step " BIGINT_FORMAT,
shake_atom[i][0],shake_atom[i][1],me,update->ntimestep);
error->one(FLERR,str);
}
if (atom1 == -1 || atom2 == -1)
error->one(FLERR,fmt::format("Shake atoms {} {} missing on proc "
"{} at step {}",shake_atom[i][0],
shake_atom[i][1],me,update->ntimestep));
if (i <= atom1 && i <= atom2) list[nlist++] = i;
} else if (shake_flag[i] % 2 == 1) {
atom1 = atom->map(shake_atom[i][0]);
atom2 = atom->map(shake_atom[i][1]);
atom3 = atom->map(shake_atom[i][2]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
char str[128];
sprintf(str,"Shake atoms "
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
" missing on proc %d at step " BIGINT_FORMAT,
shake_atom[i][0],shake_atom[i][1],shake_atom[i][2],
me,update->ntimestep);
error->one(FLERR,str);
}
if (atom1 == -1 || atom2 == -1 || atom3 == -1)
error->one(FLERR,fmt::format("Shake atoms {} {} {} missing on proc "
"{} at step {}",shake_atom[i][0],
shake_atom[i][1],shake_atom[i][2],
me,update->ntimestep));
if (i <= atom1 && i <= atom2 && i <= atom3) list[nlist++] = i;
} else {
atom1 = atom->map(shake_atom[i][0]);
atom2 = atom->map(shake_atom[i][1]);
atom3 = atom->map(shake_atom[i][2]);
atom4 = atom->map(shake_atom[i][3]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
char str[128];
sprintf(str,"Shake atoms "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT
" missing on proc %d at step " BIGINT_FORMAT,
shake_atom[i][0],shake_atom[i][1],
shake_atom[i][2],shake_atom[i][3],
me,update->ntimestep);
error->one(FLERR,str);
}
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1)
error->one(FLERR,fmt::format("Shake atoms {} {} {} {} missing on "
"proc {} at step {}",shake_atom[i][0],
shake_atom[i][1],shake_atom[i][2],
shake_atom[i][3],me,update->ntimestep));
if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)
list[nlist++] = i;
}
@ -697,11 +680,10 @@ void FixShake::find_clusters()
tagint tagprev;
double massone;
if (me == 0 && screen) {
if (!rattle) fprintf(screen,"Finding SHAKE clusters ...\n");
else fprintf(screen,"Finding RATTLE clusters ...\n");
if ((me == 0) && screen) {
if (!rattle) fputs("Finding SHAKE clusters ...\n",screen);
else fputs("Finding RATTLE clusters ...\n",screen);
}
atommols = atom->avec->onemols;
tagint *tag = atom->tag;
@ -1024,18 +1006,11 @@ void FixShake::find_clusters()
MPI_Allreduce(&tmp,&count4,1,MPI_INT,MPI_SUM,world);
if (me == 0) {
if (screen) {
fprintf(screen," %d = # of size 2 clusters\n",count2/2);
fprintf(screen," %d = # of size 3 clusters\n",count3/3);
fprintf(screen," %d = # of size 4 clusters\n",count4/4);
fprintf(screen," %d = # of frozen angles\n",count1/3);
}
if (logfile) {
fprintf(logfile," %d = # of size 2 clusters\n",count2/2);
fprintf(logfile," %d = # of size 3 clusters\n",count3/3);
fprintf(logfile," %d = # of size 4 clusters\n",count4/4);
fprintf(logfile," %d = # of frozen angles\n",count1/3);
}
auto mesg = fmt::format("{:>8} = # of size 2 clusters\n",count2/2);
mesg += fmt::format("{:>8} = # of size 3 clusters\n",count3/3);
mesg += fmt::format("{:>8} = # of size 4 clusters\n",count4/4);
mesg += fmt::format("{:>8} = # of frozen angles\n",count1/3);
utils::logmesg(lmp,mesg);
}
}
@ -2558,34 +2533,21 @@ void FixShake::stats()
// print stats only for non-zero counts
if (me == 0) {
if (screen) {
fprintf(screen,
"SHAKE stats (type/ave/delta) on step " BIGINT_FORMAT "\n",
update->ntimestep);
for (i = 1; i < nb; i++)
if (b_count_all[i])
fprintf(screen," %d %g %g %d\n",i,
b_ave_all[i]/b_count_all[i],b_max_all[i]-b_min_all[i],
b_count_all[i]);
for (i = 1; i < na; i++)
if (a_count_all[i])
fprintf(screen," %d %g %g\n",i,
a_ave_all[i]/a_count_all[i],a_max_all[i]-a_min_all[i]);
auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n",
update->ntimestep);
for (i = 1; i < nb; i++) {
const auto bcnt = b_count_all[i];
if (bcnt)
mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i,
b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt);
}
if (logfile) {
fprintf(logfile,
"SHAKE stats (type/ave/delta) on step " BIGINT_FORMAT "\n",
update->ntimestep);
for (i = 0; i < nb; i++)
if (b_count_all[i])
fprintf(logfile," %d %g %g\n",i,
b_ave_all[i]/b_count_all[i],b_max_all[i]-b_min_all[i]);
for (i = 0; i < na; i++)
if (a_count_all[i])
fprintf(logfile," %d %g %g\n",i,
a_ave_all[i]/a_count_all[i],a_max_all[i]-a_min_all[i]);
for (i = 1; i < na; i++) {
const auto acnt = a_count_all[i];
if (acnt)
mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i,
a_ave_all[i]/acnt,a_max_all[i]-a_min_all[i],acnt);
}
utils::logmesg(lmp,mesg);
}
// next timestep for stats

8
src/USER-INTEL/fix_intel.cpp
View File

@ -66,6 +66,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
_pair_intel_count = 0;
_hybrid_nonpair = 0;
_print_pkg_info = 1;
_nthreads = comm->nthreads;
_precision_mode = PREC_MODE_MIXED;
_offload_balance = -1.0;
@ -218,12 +219,7 @@ FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
#endif
if (nomp != 0) {
omp_set_num_threads(nomp);
comm->nthreads = nomp;
} else {
int nthreads;
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(nthreads)
nthreads = omp_get_num_threads();
comm->nthreads = nthreads;
_nthreads = comm->nthreads = nomp;
}
#endif

2
src/USER-INTEL/intel_buffers.cpp
View File

@ -35,6 +35,7 @@ IntelBuffers<flt_t, acc_t>::IntelBuffers(class LAMMPS *lmp_in) :
_ncachetag = 0;
_cutneighsq = 0;
_cutneighghostsq = 0;
_need_tag = 0;
#ifdef _LMP_INTEL_OFFLOAD
_separate_buffers = 0;
_off_f = 0;
@ -44,7 +45,6 @@ IntelBuffers<flt_t, acc_t>::IntelBuffers(class LAMMPS *lmp_in) :
_off_threads = 0;
_off_ccache = 0;
_off_ncache = 0;
_need_tag = 0;
_host_nmax = 0;
#endif
}

3
src/USER-MISC/fix_ttm_mod.cpp
View File

@ -33,6 +33,7 @@
#include "citeme.h"
#include "math_const.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -763,7 +764,7 @@ void FixTTMMod::end_of_step()
MPI_Allreduce(&t_surface_l,&surface_l,
1,MPI_INT,MPI_MIN,world);
if (me == 0) {
fprintf(fp,BIGINT_FORMAT,update->ntimestep);
fmt::print(fp,"{}",update->ntimestep);
double T_a;
for (int ixnode = 0; ixnode < nxnodes; ixnode++)
for (int iynode = 0; iynode < nynodes; iynode++)

25
src/USER-REAXC/fix_qeq_reax.cpp
View File

@ -463,19 +463,26 @@ void FixQEqReax::min_setup_pre_force(int vflag)
void FixQEqReax::init_storage()
{
int NN;
int *ilist;
if (reaxc)
if (reaxc) {
NN = reaxc->list->inum + reaxc->list->gnum;
else
ilist = reaxc->list->ilist;
} else {
NN = list->inum + list->gnum;
ilist = list->ilist;
}
for (int i = 0; i < NN; i++) {
Hdia_inv[i] = 1. / eta[atom->type[i]];
b_s[i] = -chi[atom->type[i]];
b_t[i] = -1.0;
b_prc[i] = 0;
b_prm[i] = 0;
s[i] = t[i] = 0;
for (int ii = 0; ii < NN; ii++) {
int i = ilist[ii];
if (atom->mask[i] & groupbit) {
Hdia_inv[i] = 1. / eta[atom->type[i]];
b_s[i] = -chi[atom->type[i]];
b_t[i] = -1.0;
b_prc[i] = 0;
b_prm[i] = 0;
s[i] = t[i] = 0;
}
}
}

4
src/USER-REAXC/pair_reaxc.cpp
View File

@ -468,9 +468,11 @@ void PairReaxC::setup( )
write_reax_atoms();
int num_nbrs = estimate_reax_lists();
if (num_nbrs < 0)
error->all(FLERR,"Too many neighbors for pair style reax/c");
if(!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
lists+FAR_NBRS))
error->one(FLERR,"Pair reax/c problem in far neighbor list");
error->all(FLERR,"Pair reax/c problem in far neighbor list");
(lists+FAR_NBRS)->error_ptr=error;
write_reax_lists();

14
src/USER-REAXC/reaxc_list.cpp
View File

@ -48,44 +48,44 @@ int Make_List(int n, int num_intrs, int type, reax_list *l )
switch(l->type) {
case TYP_VOID:
if (l->select.v) sfree(l->error_ptr, l->select.v, "list:v");
l->select.v = (void*) smalloc(l->error_ptr, l->num_intrs * sizeof(void*), "list:v");
l->select.v = (void*) smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(void*), "list:v");
break;
case TYP_THREE_BODY:
if (l->select.three_body_list) sfree(l->error_ptr, l->select.three_body_list,"list:three_bodies");
l->select.three_body_list = (three_body_interaction_data*)
smalloc(l->error_ptr, l->num_intrs * sizeof(three_body_interaction_data),
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(three_body_interaction_data),
"list:three_bodies");
break;
case TYP_BOND:
if (l->select.bond_list) sfree(l->error_ptr, l->select.bond_list,"list:bonds");
l->select.bond_list = (bond_data*)
smalloc(l->error_ptr, l->num_intrs * sizeof(bond_data), "list:bonds");
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds");
break;
case TYP_DBO:
if (l->select.dbo_list) sfree(l->error_ptr, l->select.dbo_list,"list:dbonds");
l->select.dbo_list = (dbond_data*)
smalloc(l->error_ptr, l->num_intrs * sizeof(dbond_data), "list:dbonds");
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dbond_data), "list:dbonds");
break;
case TYP_DDELTA:
if (l->select.dDelta_list) sfree(l->error_ptr, l->select.dDelta_list,"list:dDeltas");
l->select.dDelta_list = (dDelta_data*)
smalloc(l->error_ptr, l->num_intrs * sizeof(dDelta_data), "list:dDeltas");
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dDelta_data), "list:dDeltas");
break;
case TYP_FAR_NEIGHBOR:
if (l->select.far_nbr_list) sfree(l->error_ptr, l->select.far_nbr_list,"list:far_nbrs");
l->select.far_nbr_list = (far_neighbor_data*)
smalloc(l->error_ptr, l->num_intrs * sizeof(far_neighbor_data), "list:far_nbrs");
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(far_neighbor_data), "list:far_nbrs");
break;
case TYP_HBOND:
if (l->select.hbond_list) sfree(l->error_ptr, l->select.hbond_list,"list:hbonds");
l->select.hbond_list = (hbond_data*)
smalloc(l->error_ptr, l->num_intrs * sizeof(hbond_data), "list:hbonds");
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(hbond_data), "list:hbonds");
break;
default:

19
src/USER-REAXC/reaxc_tool_box.cpp
View File

@ -81,14 +81,17 @@ void *smalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, const char *name )
if (n <= 0) {
snprintf(errmsg, 256, "Trying to allocate %ld bytes for array %s. "
"returning NULL.", n, name);
error_ptr->one(FLERR,errmsg);
if (error_ptr) error_ptr->one(FLERR,errmsg);
else fputs(errmsg,stderr);
return NULL;
}
ptr = malloc( n );
if (ptr == NULL) {
snprintf(errmsg, 256, "Failed to allocate %ld bytes for array %s", n, name);
error_ptr->one(FLERR,errmsg);
if (error_ptr) error_ptr->one(FLERR,errmsg);
else fputs(errmsg,stderr);
}
return ptr;
@ -104,14 +107,16 @@ void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const c
if (n <= 0) {
snprintf(errmsg, 256, "Trying to allocate %ld elements for array %s. "
"returning NULL.\n", n, name );
error_ptr->one(FLERR,errmsg);
if (error_ptr) error_ptr->one(FLERR,errmsg);
else fputs(errmsg,stderr);
return NULL;
}
if (size <= 0) {
snprintf(errmsg, 256, "Elements size for array %s is %ld. "
"returning NULL", name, size );
error_ptr->one(FLERR,errmsg);
if (error_ptr) error_ptr->one(FLERR,errmsg);
else fputs(errmsg,stderr);
return NULL;
}
@ -119,7 +124,8 @@ void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const c
if (ptr == NULL) {
char errmsg[256];
snprintf(errmsg, 256, "Failed to allocate %ld bytes for array %s", n*size, name);
error_ptr->one(FLERR,errmsg);
if (error_ptr) error_ptr->one(FLERR,errmsg);
else fputs(errmsg,stderr);
}
return ptr;
@ -132,7 +138,8 @@ void sfree( LAMMPS_NS::Error* error_ptr, void *ptr, const char *name )
if (ptr == NULL) {
char errmsg[256];
snprintf(errmsg, 256, "Trying to free the already NULL pointer %s", name );
error_ptr->one(FLERR,errmsg);
if (error_ptr) error_ptr->one(FLERR,errmsg);
else fputs(errmsg,stderr);
return;
}

6
src/atom.cpp
View File

@ -657,7 +657,7 @@ AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag)
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (avec_map->find(estyle) != avec_map->end()) {
AtomVecCreator avec_creator = (*avec_map)[estyle];
AtomVecCreator &avec_creator = (*avec_map)[estyle];
return avec_creator(lmp);
}
}
@ -666,7 +666,7 @@ AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag)
sflag = 2;
std::string estyle = style + "/" + lmp->suffix2;
if (avec_map->find(estyle) != avec_map->end()) {
AtomVecCreator avec_creator = (*avec_map)[estyle];
AtomVecCreator &avec_creator = (*avec_map)[estyle];
return avec_creator(lmp);
}
}
@ -674,7 +674,7 @@ AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag)
sflag = 0;
if (avec_map->find(style) != avec_map->end()) {
AtomVecCreator avec_creator = (*avec_map)[style];
AtomVecCreator &avec_creator = (*avec_map)[style];
return avec_creator(lmp);
}

16
src/domain.cpp
View File

@ -1764,7 +1764,7 @@ void Domain::add_region(int narg, char **arg)
if (lmp->suffix) {
std::string estyle = std::string(arg[1]) + "/" + lmp->suffix;
if (region_map->find(estyle) != region_map->end()) {
RegionCreator region_creator = (*region_map)[estyle];
RegionCreator &region_creator = (*region_map)[estyle];
regions[nregion] = region_creator(lmp, narg, arg);
regions[nregion]->init();
nregion++;
@ -1775,7 +1775,7 @@ void Domain::add_region(int narg, char **arg)
if (lmp->suffix2) {
std::string estyle = std::string(arg[1]) + "/" + lmp->suffix2;
if (region_map->find(estyle) != region_map->end()) {
RegionCreator region_creator = (*region_map)[estyle];
RegionCreator &region_creator = (*region_map)[estyle];
regions[nregion] = region_creator(lmp, narg, arg);
regions[nregion]->init();
nregion++;
@ -1785,7 +1785,7 @@ void Domain::add_region(int narg, char **arg)
}
if (region_map->find(arg[1]) != region_map->end()) {
RegionCreator region_creator = (*region_map)[arg[1]];
RegionCreator &region_creator = (*region_map)[arg[1]];
regions[nregion] = region_creator(lmp, narg, arg);
} else error->all(FLERR,utils::check_packages_for_style("region",arg[1],lmp));
@ -1939,13 +1939,13 @@ void Domain::print_box(const std::string &prefix)
if (comm->me == 0) {
std::string mesg = prefix;
if (triclinic == 0) {
mesg += fmt::format("orthogonal box = ({:.8g} {:.8g} {:.8g}) to "
"({:.8g} {:.8g} {:.8g})\n",boxlo[0],boxlo[1],
mesg += fmt::format("orthogonal box = ({:.8} {:.8} {:.8}) to "
"({:.8} {:.8} {:.8})\n",boxlo[0],boxlo[1],
boxlo[2],boxhi[0],boxhi[1],boxhi[2]);
} else {
mesg += fmt::format("triclinic box = ({:.8g} {:.8g} {:.8g}) to "
"({:.8g} {:.8g} {:.8g}) with tilt "
"({:.8g} {:.8g} {:.8g})\n",boxlo[0],boxlo[1],
mesg += fmt::format("triclinic box = ({:.8} {:.8} {:.8}) to "
"({:.8} {:.8} {:.8}) with tilt "
"({:.8} {:.8} {:.8})\n",boxlo[0],boxlo[1],
boxlo[2],boxhi[0],boxhi[1],boxhi[2],xy,xz,yz);
}
utils::logmesg(lmp,mesg);

18
src/finish.cpp
View File

@ -462,8 +462,8 @@ void Finish::end(int flag)
} else fraction = flop3 = flop1 = 0.0;
if (me == 0)
utils::logmesg(lmp,fmt::format("FFT time (% of Kspce) = {} ({})\n"
"FFT Gflps 3d (1d only) = {} {}\n",
utils::logmesg(lmp,fmt::format("FFT time (% of Kspce) = {:.6} ({:.4})\n"
"FFT Gflps 3d (1d only) = {:.8} {:.8}\n",
time3d,fraction,flop3,flop1));
}
@ -472,7 +472,7 @@ void Finish::end(int flag)
tmp = atom->nlocal;
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
mesg += fmt::format("Nlocal: {} ave {} max {} min\n",ave,max,min);
mesg += fmt::format("Nlocal: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
mesg += "Histogram:";
for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
mesg += "\n";
@ -481,7 +481,7 @@ void Finish::end(int flag)
tmp = atom->nghost;
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
mesg += fmt::format("Nghost: {} ave {} max {} min\n",ave,max,min);
mesg += fmt::format("Nghost: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
mesg += "Histogram:";
for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
mesg += "\n";
@ -510,7 +510,7 @@ void Finish::end(int flag)
tmp = nneigh;
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
mesg += fmt::format("Neighs: {} ave {} max {} min\n",ave,max,min);
mesg += fmt::format("Neighs: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
mesg += "Histogram:";
for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
mesg += "\n";
@ -538,7 +538,7 @@ void Finish::end(int flag)
tmp = nneighfull;
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
mesg += fmt::format("FullNghs: {} ave {} max {} min\n",ave,max,min);
mesg += fmt::format("FullNghs: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
mesg += "Histogram:";
for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
mesg += "\n";
@ -584,11 +584,11 @@ void Finish::end(int flag)
if (me == 0) {
std::string mesg;
mesg += fmt::format("Total # of neighbors = {}\n",static_cast<bigint>(nall));
mesg += fmt::format("Total # of neighbors = {:.8g}\n",nall);
if (atom->natoms > 0)
mesg += fmt::format("Ave neighs/atom = {}\n",nall/atom->natoms);
mesg += fmt::format("Ave neighs/atom = {:.8}\n",nall/atom->natoms);
if (atom->molecular && atom->natoms > 0)
mesg += fmt::format("Ave special neighs/atom = {}\n",
mesg += fmt::format("Ave special neighs/atom = {:.8}\n",
nspec_all/atom->natoms);
mesg += fmt::format("Neighbor list builds = {}\n",neighbor->ncalls);
if (neighbor->dist_check)

36
src/force.cpp
View File

@ -259,7 +259,7 @@ Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag)
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (pair_map->find(estyle) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[estyle];
PairCreator &pair_creator = (*pair_map)[estyle];
return pair_creator(lmp);
}
}
@ -267,7 +267,7 @@ Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag)
sflag = 2;
std::string estyle = style + "/" + lmp->suffix2;
if (pair_map->find(estyle) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[estyle];
PairCreator &pair_creator = (*pair_map)[estyle];
return pair_creator(lmp);
}
}
@ -276,7 +276,7 @@ Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag)
sflag = 0;
if (style == "none") return NULL;
if (pair_map->find(style) != pair_map->end()) {
PairCreator pair_creator = (*pair_map)[style];
PairCreator &pair_creator = (*pair_map)[style];
return pair_creator(lmp);
}
@ -369,7 +369,7 @@ Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag)
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (bond_map->find(estyle) != bond_map->end()) {
BondCreator bond_creator = (*bond_map)[estyle];
BondCreator &bond_creator = (*bond_map)[estyle];
return bond_creator(lmp);
}
}
@ -378,7 +378,7 @@ Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag)
sflag = 2;
std::string estyle = style + "/" + lmp->suffix2;
if (bond_map->find(estyle) != bond_map->end()) {
BondCreator bond_creator = (*bond_map)[estyle];
BondCreator &bond_creator = (*bond_map)[estyle];
return bond_creator(lmp);
}
}
@ -387,7 +387,7 @@ Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag)
sflag = 0;
if (style == "none") return NULL;
if (bond_map->find(style) != bond_map->end()) {
BondCreator bond_creator = (*bond_map)[style];
BondCreator &bond_creator = (*bond_map)[style];
return bond_creator(lmp);
}
@ -446,7 +446,7 @@ Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag)
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (angle_map->find(estyle) != angle_map->end()) {
AngleCreator angle_creator = (*angle_map)[estyle];
AngleCreator &angle_creator = (*angle_map)[estyle];
return angle_creator(lmp);
}
}
@ -455,7 +455,7 @@ Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag)
sflag = 2;
std::string estyle = style + "/" + lmp->suffix;
if (angle_map->find(estyle) != angle_map->end()) {
AngleCreator angle_creator = (*angle_map)[estyle];
AngleCreator &angle_creator = (*angle_map)[estyle];
return angle_creator(lmp);
}
}
@ -464,7 +464,7 @@ Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag)
sflag = 0;
if (style == "none") return NULL;
if (angle_map->find(style) != angle_map->end()) {
AngleCreator angle_creator = (*angle_map)[style];
AngleCreator &angle_creator = (*angle_map)[style];
return angle_creator(lmp);
}
@ -523,7 +523,7 @@ Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sfla
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (dihedral_map->find(estyle) != dihedral_map->end()) {
DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
DihedralCreator &dihedral_creator = (*dihedral_map)[estyle];
return dihedral_creator(lmp);
}
}
@ -532,7 +532,7 @@ Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sfla
sflag = 2;
std::string estyle = style + "/" + lmp->suffix2;
if (dihedral_map->find(estyle) != dihedral_map->end()) {
DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
DihedralCreator &dihedral_creator = (*dihedral_map)[estyle];
return dihedral_creator(lmp);
}
}
@ -541,7 +541,7 @@ Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sfla
sflag = 0;
if (style == "none") return NULL;
if (dihedral_map->find(style) != dihedral_map->end()) {
DihedralCreator dihedral_creator = (*dihedral_map)[style];
DihedralCreator &dihedral_creator = (*dihedral_map)[style];
return dihedral_creator(lmp);
}
@ -600,7 +600,7 @@ Improper *Force::new_improper(const std::string &style, int trysuffix, int &sfla
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (improper_map->find(estyle) != improper_map->end()) {
ImproperCreator improper_creator = (*improper_map)[estyle];
ImproperCreator &improper_creator = (*improper_map)[estyle];
return improper_creator(lmp);
}
}
@ -609,7 +609,7 @@ Improper *Force::new_improper(const std::string &style, int trysuffix, int &sfla
sflag = 2;
std::string estyle = style + "/" + lmp->suffix2;
if (improper_map->find(estyle) != improper_map->end()) {
ImproperCreator improper_creator = (*improper_map)[estyle];
ImproperCreator &improper_creator = (*improper_map)[estyle];
return improper_creator(lmp);
}
}
@ -618,7 +618,7 @@ Improper *Force::new_improper(const std::string &style, int trysuffix, int &sfla
sflag = 0;
if (style == "none") return NULL;
if (improper_map->find(style) != improper_map->end()) {
ImproperCreator improper_creator = (*improper_map)[style];
ImproperCreator &improper_creator = (*improper_map)[style];
return improper_creator(lmp);
}
@ -681,7 +681,7 @@ KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag)
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (kspace_map->find(estyle) != kspace_map->end()) {
KSpaceCreator kspace_creator = (*kspace_map)[estyle];
KSpaceCreator &kspace_creator = (*kspace_map)[estyle];
return kspace_creator(lmp);
}
}
@ -690,7 +690,7 @@ KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag)
sflag = 1;
std::string estyle = style + "/" + lmp->suffix2;
if (kspace_map->find(estyle) != kspace_map->end()) {
KSpaceCreator kspace_creator = (*kspace_map)[estyle];
KSpaceCreator &kspace_creator = (*kspace_map)[estyle];
return kspace_creator(lmp);
}
}
@ -699,7 +699,7 @@ KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag)
sflag = 0;
if (style == "none") return NULL;
if (kspace_map->find(style) != kspace_map->end()) {
KSpaceCreator kspace_creator = (*kspace_map)[style];
KSpaceCreator &kspace_creator = (*kspace_map)[style];
return kspace_creator(lmp);
}

32
src/input.cpp
View File

@ -853,7 +853,7 @@ int Input::execute_command()
// invoke commands added via style_command.h
if (command_map->find(command) != command_map->end()) {
CommandCreator command_creator = (*command_map)[command];
CommandCreator &command_creator = (*command_map)[command];
command_creator(lmp,narg,arg);
return 0;
}
@ -1728,13 +1728,9 @@ void Input::package()
if (!modify->check_package("GPU"))
error->all(FLERR,"Package gpu command without GPU package installed");
char **fixarg = new char*[2+narg];
fixarg[0] = (char *) "package_gpu";
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "GPU";
for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i];
modify->add_fix(2+narg,fixarg);
delete [] fixarg;
std::string fixcmd = "package_gpu all GPU";
for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
modify->add_fix(fixcmd);
} else if (strcmp(arg[0],"kokkos") == 0) {
if (lmp->kokkos == NULL || lmp->kokkos->kokkos_exists == 0)
@ -1747,26 +1743,18 @@ void Input::package()
error->all(FLERR,
"Package omp command without USER-OMP package installed");
char **fixarg = new char*[2+narg];
fixarg[0] = (char *) "package_omp";
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "OMP";
for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i];
modify->add_fix(2+narg,fixarg);
delete [] fixarg;
std::string fixcmd = "package_omp all OMP";
for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
modify->add_fix(fixcmd);
} else if (strcmp(arg[0],"intel") == 0) {
if (!modify->check_package("INTEL"))
error->all(FLERR,
"Package intel command without USER-INTEL package installed");
char **fixarg = new char*[2+narg];
fixarg[0] = (char *) "package_intel";
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "INTEL";
for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i];
modify->add_fix(2+narg,fixarg);
delete [] fixarg;
std::string fixcmd = "package_intel all INTEL";
for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
modify->add_fix(fixcmd);
} else error->all(FLERR,"Illegal package command");
}

2
src/lattice.cpp
View File

@ -305,7 +305,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
if (comm->me == 0)
utils::logmesg(lmp,fmt::format("Lattice spacing in x,y,z = "
"{:.8g} {:.8g} {:.8g}\n",
"{:.8} {:.8} {:.8}\n",
xlattice,ylattice,zlattice));
}

12
src/modify.cpp
View File

@ -872,7 +872,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
if (lmp->suffix) {
std::string estyle = arg[2] + std::string("/") + lmp->suffix;
if (fix_map->find(estyle) != fix_map->end()) {
FixCreator fix_creator = (*fix_map)[estyle];
FixCreator &fix_creator = (*fix_map)[estyle];
fix[ifix] = fix_creator(lmp,narg,arg);
delete[] fix[ifix]->style;
fix[ifix]->style = new char[estyle.size()+1];
@ -882,7 +882,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
if (fix[ifix] == NULL && lmp->suffix2) {
std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
if (fix_map->find(estyle) != fix_map->end()) {
FixCreator fix_creator = (*fix_map)[estyle];
FixCreator &fix_creator = (*fix_map)[estyle];
fix[ifix] = fix_creator(lmp,narg,arg);
delete[] fix[ifix]->style;
fix[ifix]->style = new char[estyle.size()+1];
@ -892,7 +892,7 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
}
if (fix[ifix] == NULL && fix_map->find(arg[2]) != fix_map->end()) {
FixCreator fix_creator = (*fix_map)[arg[2]];
FixCreator &fix_creator = (*fix_map)[arg[2]];
fix[ifix] = fix_creator(lmp,narg,arg);
}
@ -1212,7 +1212,7 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)
if (lmp->suffix) {
std::string estyle = arg[2] + std::string("/") + lmp->suffix;
if (compute_map->find(estyle) != compute_map->end()) {
ComputeCreator compute_creator = (*compute_map)[estyle];
ComputeCreator &compute_creator = (*compute_map)[estyle];
compute[ncompute] = compute_creator(lmp,narg,arg);
delete[] compute[ncompute]->style;
compute[ncompute]->style = new char[estyle.size()+1];
@ -1222,7 +1222,7 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)
if (compute[ncompute] == NULL && lmp->suffix2) {
std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
if (compute_map->find(estyle) != compute_map->end()) {
ComputeCreator compute_creator = (*compute_map)[estyle];
ComputeCreator &compute_creator = (*compute_map)[estyle];
compute[ncompute] = compute_creator(lmp,narg,arg);
delete[] compute[ncompute]->style;
compute[ncompute]->style = new char[estyle.size()+1];
@ -1233,7 +1233,7 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)
if (compute[ncompute] == NULL &&
compute_map->find(arg[2]) != compute_map->end()) {
ComputeCreator compute_creator = (*compute_map)[arg[2]];
ComputeCreator &compute_creator = (*compute_map)[arg[2]];
compute[ncompute] = compute_creator(lmp,narg,arg);
}

6
src/neighbor.cpp
View File

@ -782,7 +782,7 @@ int Neighbor::init_pair()
continue;
}
BinCreator bin_creator = binclass[flag-1];
BinCreator &bin_creator = binclass[flag-1];
neigh_bin[nbin] = bin_creator(lmp);
neigh_bin[nbin]->post_constructor(requests[i]);
neigh_bin[nbin]->istyle = flag;
@ -803,7 +803,7 @@ int Neighbor::init_pair()
continue;
}
StencilCreator stencil_creator = stencilclass[flag-1];
StencilCreator &stencil_creator = stencilclass[flag-1];
neigh_stencil[nstencil] = stencil_creator(lmp);
neigh_stencil[nstencil]->post_constructor(requests[i]);
neigh_stencil[nstencil]->istyle = flag;
@ -828,7 +828,7 @@ int Neighbor::init_pair()
continue;
}
PairCreator pair_creator = pairclass[flag-1];
PairCreator &pair_creator = pairclass[flag-1];
lists[i]->np = neigh_pair[i] = pair_creator(lmp);
neigh_pair[i]->post_constructor(requests[i]);
neigh_pair[i]->istyle = flag;

2
src/output.cpp
View File

@ -568,7 +568,7 @@ void Output::add_dump(int narg, char **arg)
// create the Dump
if (dump_map->find(arg[2]) != dump_map->end()) {
DumpCreator dump_creator = (*dump_map)[arg[2]];
DumpCreator &dump_creator = (*dump_map)[arg[2]];
dump[ndump] = dump_creator(lmp, narg, arg);
} else error->all(FLERR,utils::check_packages_for_style("dump",arg[2],lmp));

4
src/replicate.cpp
View File

@ -350,10 +350,10 @@ void Replicate::command(int narg, char **arg)
MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world);
if (me == 0 && screen) {
fprintf(screen," bounding box image = (%i %i %i) to (%i %i %i)\n",
fmt::print(screen," bounding box image = ({} {} {}) to ({} {} {})\n",
_imagelo[0],_imagelo[1],_imagelo[2],
_imagehi[0],_imagehi[1],_imagehi[2]);
fprintf(screen," bounding box extra memory = %.2f MB\n",
fmt::print(screen," bounding box extra memory = {:.2f} MB\n",
(double)size_buf_all*sizeof(double)/1024/1024);
}

12
src/special.cpp
View File

@ -63,8 +63,8 @@ void Special::build()
const double * const special_lj = force->special_lj;
const double * const special_coul = force->special_coul;
fmt::print(screen,"Finding 1-2 1-3 1-4 neighbors ...\n"
" special bond factors lj: {:<8g} {:<8g} {:<8g}\n"
" special bond factors coul: {:<8g} {:<8g} {:<8g}\n",
" special bond factors lj: {:<8} {:<8} {:<8}\n"
" special bond factors coul: {:<8} {:<8} {:<8}\n",
special_lj[1],special_lj[2],special_lj[3],
special_coul[1],special_coul[2],special_coul[3]);
}
@ -93,7 +93,7 @@ void Special::build()
// print max # of 1-2 neighbors
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} = max # of 1-2 neighbors\n",maxall));
utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-2 neighbors\n",maxall));
// done if special_bond weights for 1-3, 1-4 are set to 1.0
@ -116,7 +116,7 @@ void Special::build()
// print max # of 1-3 neighbors
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} = max # of 1-3 neighbors\n",maxall));
utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-3 neighbors\n",maxall));
// done if special_bond weights for 1-4 are set to 1.0
@ -139,7 +139,7 @@ void Special::build()
// print max # of 1-4 neighbors
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} = max # of 1-4 neighbors\n",maxall));
utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-4 neighbors\n",maxall));
// finish processing the onetwo, onethree, onefour lists
@ -691,7 +691,7 @@ void Special::combine()
force->special_extra = 0;
if (me == 0)
utils::logmesg(lmp,fmt::format(" {} = max # of special "
utils::logmesg(lmp,fmt::format("{:>6} = max # of special "
"neighbors\n",atom->maxspecial));
if (lmp->kokkos) {

12
src/update.cpp
View File

@ -331,7 +331,7 @@ void Update::new_integrate(char *style, int narg, char **arg,
sflag = 1;
std::string estyle = style + std::string("/") + lmp->suffix;
if (integrate_map->find(estyle) != integrate_map->end()) {
IntegrateCreator integrate_creator = (*integrate_map)[estyle];
IntegrateCreator &integrate_creator = (*integrate_map)[estyle];
integrate = integrate_creator(lmp, narg, arg);
return;
}
@ -341,7 +341,7 @@ void Update::new_integrate(char *style, int narg, char **arg,
sflag = 2;
std::string estyle = style + std::string("/") + lmp->suffix2;
if (integrate_map->find(estyle) != integrate_map->end()) {
IntegrateCreator integrate_creator = (*integrate_map)[estyle];
IntegrateCreator &integrate_creator = (*integrate_map)[estyle];
integrate = integrate_creator(lmp, narg, arg);
return;
}
@ -350,7 +350,7 @@ void Update::new_integrate(char *style, int narg, char **arg,
sflag = 0;
if (integrate_map->find(style) != integrate_map->end()) {
IntegrateCreator integrate_creator = (*integrate_map)[style];
IntegrateCreator &integrate_creator = (*integrate_map)[style];
integrate = integrate_creator(lmp, narg, arg);
return;
}
@ -402,7 +402,7 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */,
sflag = 1;
std::string estyle = style + std::string("/") + lmp->suffix;
if (minimize_map->find(estyle) != minimize_map->end()) {
MinimizeCreator minimize_creator = (*minimize_map)[estyle];
MinimizeCreator &minimize_creator = (*minimize_map)[estyle];
minimize = minimize_creator(lmp);
return;
}
@ -412,7 +412,7 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */,
sflag = 2;
std::string estyle = style + std::string("/") + lmp->suffix2;
if (minimize_map->find(estyle) != minimize_map->end()) {
MinimizeCreator minimize_creator = (*minimize_map)[estyle];
MinimizeCreator &minimize_creator = (*minimize_map)[estyle];
minimize = minimize_creator(lmp);
return;
}
@ -421,7 +421,7 @@ void Update::new_minimize(char *style, int /* narg */, char ** /* arg */,
sflag = 0;
if (minimize_map->find(style) != minimize_map->end()) {
MinimizeCreator minimize_creator = (*minimize_map)[style];
MinimizeCreator &minimize_creator = (*minimize_map)[style];
minimize = minimize_creator(lmp);
return;
}

26
unittest/force-styles/CMakeLists.txt
View File

@ -30,10 +30,10 @@ target_link_libraries(test_error_stats PRIVATE GTest::GTestMain GTest::GTest)
add_test(NAME ErrorStats COMMAND test_error_stats)
# pair style tester
add_executable(pair_style pair_style.cpp)
target_link_libraries(pair_style PRIVATE lammps style_tests)
add_executable(test_pair_style test_pair_style.cpp)
target_link_libraries(test_pair_style PRIVATE lammps style_tests)
if(FFT_SINGLE)
target_compile_definitions(pair_style PRIVATE -DFFT_SINGLE)
target_compile_definitions(test_pair_style PRIVATE -DFFT_SINGLE)
endif()
# tests for a molecular systems and related pair styles
@ -44,7 +44,7 @@ if (FFT_SINGLE)
endif()
foreach(TEST ${MOL_PAIR_TESTS})
string(REGEX REPLACE "^.*mol-pair-(.*)\.yaml" "MolPairStyle:\\1" TNAME ${TEST})
add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()
@ -52,7 +52,7 @@ endforeach()
file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml)
foreach(TEST ${ATOMIC_PAIR_TESTS})
string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST})
add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()
@ -60,29 +60,29 @@ endforeach()
file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml)
foreach(TEST ${MANYBODY_PAIR_TESTS})
string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST})
add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()
# bond style tester
add_executable(bond_style bond_style.cpp)
target_link_libraries(bond_style PRIVATE lammps style_tests)
add_executable(test_bond_style test_bond_style.cpp)
target_link_libraries(test_bond_style PRIVATE lammps style_tests)
file(GLOB BOND_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/bond-*.yaml)
foreach(TEST ${BOND_TESTS})
string(REGEX REPLACE "^.*bond-(.*)\.yaml" "BondStyle:\\1" TNAME ${TEST})
add_test(NAME ${TNAME} COMMAND bond_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME ${TNAME} COMMAND test_bond_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()
# angle style tester
add_executable(angle_style angle_style.cpp)
target_link_libraries(angle_style PRIVATE lammps style_tests)
add_executable(test_angle_style test_angle_style.cpp)
target_link_libraries(test_angle_style PRIVATE lammps style_tests)
file(GLOB ANGLE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/angle-*.yaml)
foreach(TEST ${ANGLE_TESTS})
string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME ${TEST})
add_test(NAME ${TNAME} COMMAND angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()
@ -94,6 +94,6 @@ if (FFT_SINGLE)
endif()
foreach(TEST ${KSPACE_TESTS})
string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1" TNAME ${TEST})
add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
endforeach()

104
unittest/force-styles/angle_style.cpp → unittest/force-styles/test_angle_style.cpp
View File

@ -26,6 +26,7 @@
#include "angle.h"
#include "atom.h"
#include "compute.h"
#include "fmt/format.h"
#include "force.h"
#include "info.h"
#include "input.h"
@ -40,7 +41,6 @@
#include <ctime>
#include <mpi.h>
#include <iostream>
#include <map>
#include <string>
#include <utility>
@ -230,9 +230,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
return;
}
const int natoms = lmp->atom->natoms;
const int bufsize = 256;
char buf[bufsize];
const int natoms = lmp->atom->natoms;
std::string block("");
YamlWriter writer(outfile);
@ -284,20 +282,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit_block("angle_coeff", block);
// equilibrium angle
std::stringstream eqstr;
eqstr << lmp->atom->nangletypes;
for (int i = 0; i < lmp->atom->nangletypes; ++i) {
eqstr << " " << lmp->force->angle->equilibrium_angle(i + 1);
}
writer.emit("equilibrium", eqstr.str());
block = fmt::format("{}", lmp->atom->nangletypes);
for (int i = 0; i < lmp->atom->nangletypes; ++i)
block += fmt::format(" {}", lmp->force->angle->equilibrium_angle(i + 1));
writer.emit("equilibrium", block);
// extract
block.clear();
std::stringstream outstr;
for (auto &data : config.extract) {
outstr << data.first << " " << data.second << std::endl;
}
writer.emit_block("extract", outstr.str());
for (auto data : config.extract)
block += fmt::format("{} {}\n", data.first, data.second);
writer.emit_block("extract", block);
// natoms
writer.emit("natoms", natoms);
@ -306,19 +300,18 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit("init_energy", lmp->force->angle->energy);
// init_stress
double *stress = lmp->force->angle->virial;
snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", buf);
auto stress = lmp->force->angle->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
// init_forces
block.clear();
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
for (int i = 0; i < natoms; ++i) {
snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
f[i][2]);
block += buf;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
}
writer.emit_block("init_forces", block);
@ -330,17 +323,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->angle->virial;
snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", buf);
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i = 0; i < natoms; ++i) {
snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
f[i][2]);
block += buf;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
}
writer.emit_block("run_forces", block);
@ -378,8 +370,9 @@ TEST(AngleStyle, plain)
ASSERT_EQ(lmp->atom->natoms, nlocal);
double epsilon = test_config.epsilon;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
ErrorStats stats;
stats.reset();
const std::vector<coord_t> &f_ref = test_config.init_forces;
@ -391,8 +384,8 @@ TEST(AngleStyle, plain)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
Angle *angle = lmp->force->angle;
double *stress = angle->virial;
auto angle = lmp->force->angle;
auto stress = angle->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
@ -410,8 +403,10 @@ TEST(AngleStyle, plain)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = angle->virial;
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = angle->virial;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
@ -477,6 +472,7 @@ TEST(AngleStyle, plain)
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = angle->virial;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
@ -601,9 +597,11 @@ TEST(AngleStyle, omp)
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
double epsilon = 5.0 * test_config.epsilon;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
@ -614,8 +612,8 @@ TEST(AngleStyle, omp)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
Angle *angle = lmp->force->angle;
double *stress = angle->virial;
auto angle = lmp->force->angle;
auto stress = angle->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
@ -634,8 +632,10 @@ TEST(AngleStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = angle->virial;
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = angle->virial;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
@ -703,7 +703,8 @@ TEST(AngleStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
@ -797,14 +798,9 @@ TEST(AngleStyle, single)
command("atom_modify map array");
command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");
char buf[10];
std::string cmd("create_box 1 box");
cmd += " angle/types ";
snprintf(buf, 10, "%d", nangletypes);
cmd += buf;
cmd += " extra/angle/per/atom 2";
cmd += " extra/special/per/atom 2";
command(cmd);
command(fmt::format("create_box 1 box angle/types {} "
"extra/angle/per/atom 2 extra/special/per/atom 2",
nangletypes));
command("pair_style zero 8.0");
command("pair_coeff * *");

113
unittest/force-styles/bond_style.cpp → unittest/force-styles/test_bond_style.cpp
View File

@ -26,6 +26,7 @@
#include "atom.h"
#include "bond.h"
#include "compute.h"
#include "fmt/format.h"
#include "force.h"
#include "info.h"
#include "input.h"
@ -40,7 +41,6 @@
#include <ctime>
#include <mpi.h>
#include <iostream>
#include <map>
#include <string>
#include <utility>
@ -230,9 +230,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
return;
}
const int natoms = lmp->atom->natoms;
const int bufsize = 256;
char buf[bufsize];
const int natoms = lmp->atom->natoms;
std::string block("");
YamlWriter writer(outfile);
@ -284,20 +282,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit_block("bond_coeff", block);
// equilibrium distance
std::stringstream eqstr;
eqstr << lmp->atom->nbondtypes;
for (int i = 0; i < lmp->atom->nbondtypes; ++i) {
eqstr << " " << lmp->force->bond->equilibrium_distance(i + 1);
}
writer.emit("equilibrium", eqstr.str());
block = fmt::format("{}", lmp->atom->nbondtypes);
for (int i = 0; i < lmp->atom->nbondtypes; ++i)
block += fmt::format(" {}", lmp->force->bond->equilibrium_distance(i + 1));
writer.emit("equilibrium", block);
// extract
block.clear();
std::stringstream outstr;
for (auto &data : config.extract) {
outstr << data.first << " " << data.second << std::endl;
}
writer.emit_block("extract", outstr.str());
for (auto data : config.extract)
block += fmt::format("{} {}\n", data.first, data.second);
writer.emit_block("extract", block);
// natoms
writer.emit("natoms", natoms);
@ -306,19 +300,18 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit("init_energy", lmp->force->bond->energy);
// init_stress
double *stress = lmp->force->bond->virial;
snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", buf);
auto stress = lmp->force->bond->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
// init_forces
block.clear();
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
for (int i = 0; i < natoms; ++i) {
snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
f[i][2]);
block += buf;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
}
writer.emit_block("init_forces", block);
@ -330,17 +323,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->bond->virial;
snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", buf);
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i = 0; i < natoms; ++i) {
snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
f[i][2]);
block += buf;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
}
writer.emit_block("run_forces", block);
@ -378,8 +370,9 @@ TEST(BondStyle, plain)
ASSERT_EQ(lmp->atom->natoms, nlocal);
double epsilon = test_config.epsilon;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
ErrorStats stats;
stats.reset();
const std::vector<coord_t> &f_ref = test_config.init_forces;
@ -391,8 +384,8 @@ TEST(BondStyle, plain)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
Bond *bond = lmp->force->bond;
double *stress = bond->virial;
auto bond = lmp->force->bond;
auto stress = bond->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
@ -410,8 +403,10 @@ TEST(BondStyle, plain)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = bond->virial;
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = bond->virial;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
@ -477,6 +472,7 @@ TEST(BondStyle, plain)
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = bond->virial;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
@ -601,9 +597,11 @@ TEST(BondStyle, omp)
ASSERT_EQ(lmp->atom->natoms, nlocal);
// relax error a bit for USER-OMP package
double epsilon = 5.0 * test_config.epsilon;
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
double epsilon = 5.0 * test_config.epsilon;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
@ -614,8 +612,8 @@ TEST(BondStyle, omp)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
Bond *bond = lmp->force->bond;
double *stress = bond->virial;
auto bond = lmp->force->bond;
auto stress = bond->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
@ -633,8 +631,10 @@ TEST(BondStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = bond->virial;
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = bond->virial;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
@ -702,7 +702,8 @@ TEST(BondStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
@ -796,20 +797,15 @@ TEST(BondStyle, single)
command("atom_modify map array");
command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");
char buf[10];
std::string cmd("create_box 1 box");
cmd += " bond/types ";
snprintf(buf, 10, "%d", nbondtypes);
cmd += buf;
cmd += " extra/bond/per/atom 2";
cmd += " extra/special/per/atom 2";
command(cmd);
command(fmt::format("create_box 1 box bond/types {} "
"extra/bond/per/atom 2 extra/special/per/atom 2",
nbondtypes));
command("pair_style zero 8.0");
command("pair_coeff * *");
command("bond_style " + test_config.bond_style);
Bond *bond = lmp->force->bond;
auto bond = lmp->force->bond;
for (auto &bond_coeff : test_config.bond_coeff) {
command("bond_coeff " + bond_coeff);
@ -1017,9 +1013,10 @@ TEST(BondStyle, extract)
}
GTEST_SKIP();
}
Bond *bond = lmp->force->bond;
void *ptr = nullptr;
int dim = 0;
auto bond = lmp->force->bond;
void *ptr = nullptr;
int dim = 0;
for (auto extract : test_config.extract) {
ptr = bond->extract(extract.first.c_str(), dim);
EXPECT_NE(ptr, nullptr);

127
unittest/force-styles/pair_style.cpp → unittest/force-styles/test_pair_style.cpp
View File

@ -25,6 +25,7 @@
#include "atom.h"
#include "compute.h"
#include "fmt/format.h"
#include "force.h"
#include "info.h"
#include "input.h"
@ -42,7 +43,6 @@
#include <ctime>
#include <mpi.h>
#include <iostream>
#include <map>
#include <string>
#include <utility>
@ -64,6 +64,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete_file(cfg.basename + ".data");
delete_file(cfg.basename + "-coeffs.in");
delete lmp;
lmp = nullptr;
}
LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
@ -231,9 +232,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
return;
}
const int natoms = lmp->atom->natoms;
const int bufsize = 256;
char buf[bufsize];
const int natoms = lmp->atom->natoms;
std::string block("");
YamlWriter writer(outfile);
@ -252,21 +251,21 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// prerequisites
block.clear();
for (auto prerequisite : config.prerequisites) {
for (auto &prerequisite : config.prerequisites) {
block += prerequisite.first + " " + prerequisite.second + "\n";
}
writer.emit_block("prerequisites", block);
// pre_commands
block.clear();
for (auto command : config.pre_commands) {
for (auto &command : config.pre_commands) {
block += command + "\n";
}
writer.emit_block("pre_commands", block);
// post_commands
block.clear();
for (auto command : config.post_commands) {
for (auto &command : config.post_commands) {
block += command + "\n";
}
writer.emit_block("post_commands", block);
@ -286,11 +285,9 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// extract
block.clear();
std::stringstream outstr;
for (auto data : config.extract) {
outstr << data.first << " " << data.second << std::endl;
}
writer.emit_block("extract", outstr.str());
for (auto data : config.extract)
block += fmt::format("{} {}\n", data.first, data.second);
writer.emit_block("extract", block);
// natoms
writer.emit("natoms", natoms);
@ -302,19 +299,18 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
writer.emit("init_coul", lmp->force->pair->eng_coul);
// init_stress
double *stress = lmp->force->pair->virial;
snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", buf);
auto stress = lmp->force->pair->virial;
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("init_stress", block);
// init_forces
block.clear();
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
for (int i = 0; i < natoms; ++i) {
snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
f[i][2]);
block += buf;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
}
writer.emit_block("init_forces", block);
@ -329,17 +325,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// run_stress
stress = lmp->force->pair->virial;
snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", buf);
block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
stress[1], stress[2], stress[3], stress[4], stress[5]);
writer.emit_block("run_stress", block);
block.clear();
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i = 0; i < natoms; ++i) {
snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
f[i][2]);
block += buf;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
}
writer.emit_block("run_forces", block);
@ -363,7 +358,7 @@ TEST(PairStyle, plain)
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
for (auto prerequisite : test_config.prerequisites) {
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();
@ -382,8 +377,8 @@ TEST(PairStyle, plain)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
ErrorStats stats;
stats.reset();
const std::vector<coord_t> &f_ref = test_config.init_forces;
@ -395,8 +390,8 @@ TEST(PairStyle, plain)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
Pair *pair = lmp->force->pair;
double *stress = pair->virial;
auto pair = lmp->force->pair;
auto stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
@ -415,8 +410,10 @@ TEST(PairStyle, plain)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = pair->virial;
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = pair->virial;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
@ -442,7 +439,9 @@ TEST(PairStyle, plain)
double energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
// skip comparing per-atom energy with total energy for "kim"
if (std::string("kim") != lmp->force->pair_style)
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();
@ -484,6 +483,7 @@ TEST(PairStyle, plain)
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = pair->virial;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
@ -508,7 +508,9 @@ TEST(PairStyle, plain)
energy = lmp->modify->compute[id]->compute_scalar();
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
// skip comparing per-atom energy with total energy for "kim"
if (std::string("kim") != lmp->force->pair_style)
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
}
@ -639,7 +641,7 @@ TEST(PairStyle, omp)
if (!lmp) {
std::cerr << "One or more prerequisite styles with /omp suffix\n"
"are not available in this LAMMPS configuration:\n";
for (auto prerequisite : test_config.prerequisites) {
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
GTEST_SKIP();
@ -659,8 +661,9 @@ TEST(PairStyle, omp)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
@ -671,8 +674,8 @@ TEST(PairStyle, omp)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
Pair *pair = lmp->force->pair;
double *stress = pair->virial;
auto pair = lmp->force->pair;
auto stress = pair->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
@ -691,8 +694,10 @@ TEST(PairStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = pair->virial;
f = lmp->atom->f;
stress = pair->virial;
tag = lmp->atom->tag;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
@ -759,7 +764,8 @@ TEST(PairStyle, omp)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
f = lmp->atom->f;
tag = lmp->atom->tag;
stats.reset();
for (int i = 0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
@ -824,7 +830,7 @@ TEST(PairStyle, intel)
GTEST_SKIP();
}
if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style,"^pppm/disp/intel")) {
if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm/disp/intel")) {
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -855,8 +861,9 @@ TEST(PairStyle, intel)
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
@ -887,8 +894,10 @@ TEST(PairStyle, intel)
run_lammps(lmp);
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
stress = pair->virial;
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = pair->virial;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
stats.reset();
@ -963,8 +972,9 @@ TEST(PairStyle, opt)
if (lmp->force->kspace && lmp->force->kspace->compute_flag)
if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
#endif
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
const std::vector<coord_t> &f_ref = test_config.init_forces;
ErrorStats stats;
stats.reset();
@ -996,6 +1006,7 @@ TEST(PairStyle, opt)
if (!verbose) ::testing::internal::GetCapturedStdout();
f = lmp->atom->f;
tag = lmp->atom->tag;
stress = pair->virial;
const std::vector<coord_t> &f_run = test_config.run_forces;
ASSERT_EQ(nlocal + 1, f_run.size());
@ -1048,7 +1059,7 @@ TEST(PairStyle, single)
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
for (auto prerequisite : test_config.prerequisites) {
for (auto &prerequisite : test_config.prerequisites) {
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
}
test_config.prerequisites.pop_back();
@ -1130,11 +1141,7 @@ TEST(PairStyle, single)
command("atom_modify map array");
command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");
char buf[10];
snprintf(buf, 10, "%d", ntypes);
std::string cmd("create_box ");
cmd += buf;
cmd += " box";
auto cmd = fmt::format("create_box {} box", ntypes);
if (molecular) {
cmd += " bond/types 1"
" extra/bond/per/atom 1"
@ -1304,7 +1311,7 @@ TEST(PairStyle, extract)
GTEST_SKIP();
}
Pair *pair = lmp->force->pair;
auto pair = lmp->force->pair;
if (!pair->compute_flag) {
std::cerr << "Pair style disabled" << std::endl;
if (!verbose) ::testing::internal::CaptureStdout();

78
unittest/force-styles/tests/angle-charmm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:19 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 46.1 111.3 0.0 0.000
3 40.0 120.0 35.0 2.410
4 33.0 108.5 30.0 2.163
equilibrium: 4 1.92161 1.94255 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 85.4248638845977
init_stress: ! |2-
1.8143089201050887e+02 -4.4008327668528100e+00 1.1809359848490450e+02 1.3470039754098281e+02 9.3127587748087279e+01 2.3868960580224421e+01
init_forces: ! |2
21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00
22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00
23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01
19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00
18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00
20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00
28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01
1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01
2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00
3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01
4 -1.9280446193919857e+01 -1.0907565986617040e+01 -2.0121340659982309e+01
5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01
6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01
7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01
8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01
9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01
10 1.5262370040243479e+01 1.7209374979747956e+01 -5.0097168024346068e+01
11 -2.1025039799233362e+01 -6.8138721666064477e+00 9.3257489337892920e+00
12 -3.7942492100969893e+00 -1.8949256479033437e+01 7.2924357616797710e+00
13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00
14 -9.1419604634794620e+00 -5.8258733174381518e+00 -3.5139934203515040e+01
3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01
6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01
7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01
15 -3.9745927947694284e+00 2.5196516981363281e+01 3.2110867442129567e+01
8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01
9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01
16 -2.9503839293712968e+00 2.5409363689785007e+01 -7.2255876751122914e+00
17 9.3355659152692783e-02 5.7971422477959977e-01 -3.5350080967767701e+00
5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01
13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00
2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00
1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01
27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01
29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01
18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00
19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00
20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00
21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00
22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00
23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01
24 -5.8307622758841404e-01 2.2664518498581661e+00 -1.3493584963979171e+00
25 -1.9566415223447844e+01 -1.2547949048865153e+01 -1.0241193948074248e+01
26 2.0149491451036258e+01 1.0281497199006987e+01 1.1590552444472165e+01
27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01
28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01
29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01
run_energy: 69.5038576349246
run_stress: ! |2-
1.5649327850389238e+02 -1.3576175184752444e+01 1.0301817481047499e+02 1.1751125350905258e+02 8.1820504826714767e+01 8.0309752683500211e+00
run_forces: ! |2
21 -1.4384266302963056e-01 -1.6712728564325374e-01 5.3093449084065192e-01
22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00
23 1.9487089944668302e+01 8.8245464952655119e+00 7.8738004442663474e+00
19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00
18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00
20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00
28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00
1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01
2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00
3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01
4 -1.6927467901050289e+01 -7.3859651827093025e+00 -1.4353585997401646e+01
5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01
6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01
7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01
8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01
9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01
10 1.7068495816883917e+01 1.3277171419237666e+01 -3.6716828531348568e+01
11 -2.0022241908167199e+01 -4.3872495528933699e+00 8.3275988802544596e+00
12 -7.7453219525172825e+00 -1.8894522494274831e+01 9.0662328749664240e+00
13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00
14 -5.1588905300387884e+00 -1.8946152907089644e+00 -2.9531709636198215e+01
3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01
6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01
7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01
15 -2.5742212978495180e+00 2.1122073440175640e+01 2.4271434448540585e+01
8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01
9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01
16 -3.5711419901429564e-01 2.2624935653043305e+01 -8.4643921759749290e+00
17 -3.9807644812623544e-01 1.4410769617604862e+00 -4.8103745925409314e+00
5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01
13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00
2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00
1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01
27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01
29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00
18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00
19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00
20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00
21 -1.4384266302963056e-01 -1.6712728564325374e-01 5.3093449084065192e-01
22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00
23 1.9487089944668302e+01 8.8245464952655119e+00 7.8738004442663474e+00
24 6.6099237575914671e-01 -2.5342427128367895e+00 1.4932164263150582e+00
25 -1.7526054501171469e+01 -8.8950231017495049e+00 -1.0437094403998735e+01
26 1.6865062125412322e+01 1.1429265814586294e+01 8.9438779776836768e+00
27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01
28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00
29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00
...

78
unittest/force-styles/tests/angle-class2.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:19 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -21,73 +21,73 @@ angle_coeff: ! |
1 ba 20.0 0.0 1.5 1.5
3 ba 10.0 10.0 1.5 1.5
4 ba 0.0 20.0 1.5 1.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 45.6315872862689
init_stress: ! |2-
1.0380900034455654e+02 -8.5596888576343744e+01 1.0543371457027396e+01 9.3533772092305199e+01 -3.0453078736699425e+01 1.6197471265279837e+00
init_forces: ! |2
21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01
22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00
23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00
19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00
18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00
20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00
28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02
1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01
2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01
3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01
4 -1.6107291199158311e+01 -2.0450831607561582e+01 1.2394641799374179e+01
5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01
6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01
7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00
8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01
9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00
10 -9.2168170333014618e+00 2.5310906045489432e+01 -6.6219876033939016e+01
11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00
12 -2.8436344574011141e-01 -6.5767250423083183e+00 -7.8126221608778286e+00
13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00
14 1.6321646299623836e+01 -6.4737292023940052e+00 -6.0969666237587319e+00
3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01
6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01
7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00
15 1.2014703003264437e+01 -4.7819952969181587e+00 1.5497667618539472e+01
8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01
9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00
16 9.3845211462413065e+00 9.2380044230210405e+00 6.9332654848904189e+00
17 -8.1437876633224571e-01 1.0335590285580882e+00 -2.1333543461785509e-01
5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01
13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00
2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01
1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01
27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01
29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01
18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00
19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00
20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00
21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01
22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00
23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00
24 -8.4094048868779181e-01 4.6838060982897600e+00 -2.5056979703433946e+00
25 -1.3589399152326838e+00 -3.2194810517526529e+00 2.1726606908305435e-01
26 2.1998804039204756e+00 -1.4643250465371074e+00 2.2884319012603402e+00
27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01
28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02
29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01
run_energy: 34.7710094271953
run_stress: ! |2-
8.2599011234487151e+01 -7.3165139178918366e+01 1.3818327814911246e+01 6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01
run_forces: ! |2
21 7.2982701997905797e-01 7.4575563779175358e-01 -2.1049026413553120e+00
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25 3.4461103224844192e-01 8.3416580594917367e-01 -4.7213084508628128e-02
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29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01
...

78
unittest/force-styles/tests/angle-cosine.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:19:48 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0
3 50.0
4 100.0
equilibrium: 4 3.14159 3.14159 3.14159 3.14159
equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
extract: ! ""
natoms: 29
init_energy: 1347.86708569396
init_stress: ! |2-
9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01
init_forces: ! |2
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22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01
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20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01
28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00
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21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02
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28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00
29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01
run_energy: 1244.44896829426
run_stress: ! |2-
7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01
run_forces: ! |2
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22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01
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20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01
28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00
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29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01
...

78
unittest/force-styles/tests/angle-cosine_delta.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:25:07 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 20.6509813301781
init_stress: ! |2-
4.0957903125808464e+01 -2.2499632589286239e+01 -1.8458270536522210e+01 3.4849378298981229e+01 -4.9327943096382150e+00 -2.6124108916945312e+00
init_forces: ! |2
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20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00
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3 -6.0380408211030923e-01 2.6993032298913725e+01 2.7951913775716804e+01
4 -4.3564633502451349e+00 -1.0062417183984063e+01 2.1642186242701555e+00
5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01
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run_energy: 18.2003409008082
run_stress: ! |2-
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run_forces: ! |2
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27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00
29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00
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19 -8.5541764115951757e-01 -1.0906509728122966e+00 1.3428911990860488e+00
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21 1.4464845721184005e+00 1.6808149006754534e+00 -5.3420486211475620e+00
22 -2.4674896510034650e+00 -1.6244488324559274e+00 1.9343735093145220e+00
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25 -6.1009105569295485e-01 -2.2332280205361030e+00 3.7334996274817822e-01
26 1.4570265707370762e+00 -1.0129523972916150e+00 1.5394511081284161e+00
27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00
28 -1.0440996822592261e+00 -2.4557418355727911e+00 2.4503330804486828e-02
29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00
...

78
unittest/force-styles/tests/angle-cosine_periodic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:27:17 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 1 2
3 50.0 -1 3
4 100.0 -1 4
equilibrium: 4 3.14159 3.14159 3.14159 3.14159
equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
extract: ! ""
natoms: 29
init_energy: 946.676664091363
init_stress: ! |2-
3.8581448829084906e+00 -6.3926599144452858e+01 6.0068454261544439e+01 1.4347370855129017e+02 1.0109551149053127e+02 4.9470344115369670e+01
init_forces: ! |2
21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01
22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01
23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01
19 -2.0180190840279820e+01 -2.5140421523544326e+01 2.9933594625645306e+01
18 1.6481336531704756e+00 1.7222946144801426e+01 -6.9896289164966490e+01
20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01
28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00
1 7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01
2 4.6997439470662350e+00 3.8052682089524090e+01 3.0599010994189470e+01
3 -4.4330179925982058e+01 -1.6514501437366098e+00 1.9894582317318523e+01
4 1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01
5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01
6 2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01
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8 -2.6028225001107934e+00 4.7418887884887312e+01 1.2659217319984802e+02
9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00
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11 1.1888648487599809e+01 -1.7288532453781471e+00 -1.8714004234488471e+00
12 1.3452345752647041e+01 3.9195153629390539e+01 -3.9429673136141247e+01
13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01
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16 -7.0395776185793807e+01 4.3227686209287491e+01 3.0567216126495769e+01
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5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01
13 -4.6656310032990458e+00 -1.2502935413462930e+01 1.4918864440944628e+01
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20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01
21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01
22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01
23 1.2681294421254595e+01 -6.1315176909389102e-01 3.9286069869440411e+01
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25 -1.2704181131223443e+01 -4.2563815285902912e+01 6.9610494863238124e+00
26 2.8541977731690061e+01 -1.8998638651325965e+01 2.9690874217461737e+01
27 -8.7971258084923178e+00 7.2217511410368814e+01 -2.4599681382405976e+01
28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00
29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01
run_energy: 898.669772734792
run_stress: ! |2-
3.3936204372603932e+01 -7.2755211808629142e+01 3.8819007436025174e+01 1.6151069358014291e+02 1.1122271842942311e+02 8.3043098226366141e+01
run_forces: ! |2
21 2.3973304149122125e+01 2.7715634331495849e+01 -8.8261932917781166e+01
22 -3.8201692739909106e+01 -2.5640471620503025e+01 3.3028167998478402e+01
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19 -2.4705881819407605e+01 -3.2561321639477612e+01 4.3525022787748128e+01
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20 2.1504448880273543e+01 7.6775744632130341e+00 5.4070161419453484e+01
28 -2.1142754917126503e+01 -5.6779623821268707e+01 2.1680211853374161e+00
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4 9.0015692545421935e+00 -1.3036349971874692e+01 -1.6198469551346488e+01
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5 2.3856867402750257e+01 1.8173962539554573e+01 9.1115096388044901e+00
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28 -2.1142754917126503e+01 -5.6779623821268707e+01 2.1680211853374161e+00
29 3.4039779271821835e+01 -3.9883907026795981e+01 2.8782091767445245e+01
...

78
unittest/force-styles/tests/angle-cosine_shift.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:46:58 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: -2039.67450933491
init_stress: ! |2-
2.2236590310678018e+01 -2.1731920007845627e+01 -5.0467030283239134e-01 2.2818792439800895e+01 -6.9536967934807379e+00 -2.1412469755446228e-01
init_forces: ! |2
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22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00
23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00
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18 3.9457990964125944e-02 4.1233479581580451e-01 -1.6733880416747464e+00
20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01
28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03
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2 -2.7796005485606690e-01 -2.2505748653875592e+00 -1.8097374815059104e+00
3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01
4 -3.9947027489528111e+00 -6.1291802260361044e+00 3.2084116555510889e+00
5 -1.1102369147415729e+01 -1.1849054507836712e+01 -5.7403882399029529e+00
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8 -1.5912229001279097e+00 -6.2515640823316616e+00 2.0301354371065379e+01
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11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00
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13 7.2062529217331339e-01 1.8229082041071101e+00 -2.6515752312201046e-02
14 3.8074130531129620e+00 -2.3714178185495962e+00 -1.6542353585267260e+00
3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01
6 1.1673784825051111e+01 -2.3568912782672986e+00 -8.0390840557244125e+00
7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01
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9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01
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run_stress: ! |2-
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29 5.2512815378793903e-02 -5.4435647949418853e-02 4.2773538009412027e-02
...

78
unittest/force-styles/tests/angle-cosine_shift_exp.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:50:49 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0 -1.2
3 50.0 120.0 1.5
4 100.0 108.5 -0.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: -2037.74792247299
init_stress: ! |2-
3.1544969690090625e+01 -4.0852408597894950e+01 9.3074389078043254e+00 2.4930817297140411e+01 -4.2843599056057773e+00 5.4955553986615975e+00
init_forces: ! |2
21 1.9723953889780230e+00 2.4691131292019586e+00 -7.3790294130202927e+00
22 -3.5122631774568323e+00 -2.3946591635962085e+00 2.6085894627826085e+00
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28 -3.6311851060900069e-01 -8.1513215809039241e-01 1.8935451056965480e-02
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28 -3.6311851060900069e-01 -8.1513215809039241e-01 1.8935451056965480e-02
29 5.2918694209942296e-01 -5.4815957004246063e-01 4.4544696102546910e-01
run_energy: -2039.29043001045
run_stress: ! |2-
2.3409626405776471e+01 -3.7232961535901836e+01 1.3823335130125358e+01 1.8449759086855384e+01 -7.3488270840678744e+00 -3.1148137591843422e-01
run_forces: ! |2
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22 -9.6651487888787813e-01 -6.3588254799908128e-01 7.5512929355341774e-01
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29 7.8008757316469682e-02 -8.0939837604843634e-02 6.3558008978471400e-02
...

78
unittest/force-styles/tests/angle-cosine_squared.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:51:42 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 36.0116244857696
init_stress: ! |2-
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init_forces: ! |2
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...

78
unittest/force-styles/tests/angle-fourier.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:00:31 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 0.5 0.0 0.5
3 50.0 0.0 0.0 1.0
4 100.0 0.3 0.3 0.3
equilibrium: 4 3.14159 1.5708 1.5708 1.82348
equilibrium: 4 3.141592653589793 1.5707963267948966 1.5707963267948966 1.8234765819369754
extract: ! ""
natoms: 29
init_energy: 400.840366320102
init_stress: ! |-
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78
unittest/force-styles/tests/angle-fourier_simple.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:03:15 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 1.0 2.0
3 50.0 1.0 3.0
4 100.0 -0.5 1.5
equilibrium: 4 3.14159 1.5708 1.0472 2.0944
equilibrium: 4 3.141592653589793 1.5707963267948966 1.0471975511965976 2.0943951023931953
extract: ! ""
natoms: 29
init_energy: 2474.07480135906
init_stress: ! |-
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init_forces: ! |2
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run_stress: ! |2-
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run_forces: ! |2
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29 -4.6952450851048468e+01 4.0843882895284516e+01 -3.6419735991490157e+01
...

78
unittest/force-styles/tests/angle-harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:20 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00
init_forces: ! |2
21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01
22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00
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19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00
18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00
20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00
28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02
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17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00
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27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01
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18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00
19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00
20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00
21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01
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28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02
29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01
run_energy: 29.2286477697792
run_stress: ! |2-
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run_forces: ! |2
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22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01
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1 3.6220193547187421e+01 1.1585587142479543e+01 -1.7238241972840832e+01
27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02
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29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02
...

78
unittest/force-styles/tests/angle-hybrid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:08:46 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ angle_coeff: ! |
2 cosine/shift 45.0 111.0
3 cosine/shift 50.0 120.0
4 harmonic 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: -669.446517131318
init_stress: ! |2-
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init_forces: ! |2
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28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02
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13 3.4429826666366048e+00 8.7466730778639725e+00 -9.1039098685779152e-01
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run_energy: -678.497727741936
run_stress: ! |2-
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run_forces: ! |2
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25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01
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28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04
29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02
...

78
unittest/force-styles/tests/angle-quartic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:09:28 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 111.0 45.0 -5.0 2.0
3 120.0 50.0 -9.5 -1.5
4 108.5 100.0 5.0 -2.0
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 41.0458477552901
init_stress: ! |2-
8.9219936238979074e+01 -8.4659896678146225e+01 -4.5600395608328208e+00 9.1474094820946405e+01 -2.5970677094019297e+01 -1.7436792207668637e+00
init_forces: ! |2
21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01
22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00
23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00
19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00
18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00
20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00
28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02
1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01
2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00
3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01
4 -1.6179136028073493e+01 -2.4462875151875991e+01 1.3137258098814669e+01
5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01
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1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01
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18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00
19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00
20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00
21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01
22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00
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28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02
29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01
run_energy: 29.1502240990426
run_stress: ! |2-
6.7042207793770658e+01 -7.3107350065369147e+01 6.0651422715984635e+00 5.7540451643703122e+01 -2.5791549664995877e+01 -1.5308659267071452e+01
run_forces: ! |2
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22 -1.0420455963088935e+00 -6.8645646043483677e-01 8.1967897514834509e-01
23 4.2975672518396890e-01 -2.4878623625997381e-02 1.4413283860742414e+00
19 9.8413110740128806e-01 1.2535706485393892e+00 -1.5396471964240221e+00
18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00
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28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04
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5 -3.5082415370053397e+01 -3.4273036378440537e+01 -2.0798846041201188e+01
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2 -1.7716323417624196e+00 -1.3768088852791305e+01 -1.1479285999653328e+01
1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01
27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02
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18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00
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28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04
29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02
...

78
unittest/force-styles/tests/angle-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Sun Jun 14 14:43:01 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 41.5339263499027
init_stress: ! |2-
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init_forces: ! |2
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28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
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2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01
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8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01
9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01
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3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01
7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00
15 1.2402914209534778e+01 -6.2644630791613931e+00 1.8484576795819923e+01
8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01
9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01
16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00
17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01
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19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00
20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
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24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00
25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01
26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01
28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
run_energy: 29.2317863480852
run_stress: ! |2-
6.7161703985479718e+01 -7.4680138065367359e+01 7.5184340798876548e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428691e+01
run_forces: ! |2
21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00
22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01
23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00
19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00
18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00
20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00
28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
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5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01
7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01
9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01
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11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00
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13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00
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3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920087e+01
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8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01
9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01
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17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01
5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02
29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02
18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00
19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00
20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00
21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00
22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01
23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00
24 4.1516966455942839e-01 -1.5912776575034653e+00 9.3767616296742518e-01
25 3.0070697634260080e-01 1.0957067953103117e+00 -1.8209981159009125e-01
26 -7.1587664090202918e-01 4.9557086219315349e-01 -7.5557635137733392e-01
27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02
28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04
29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02
...

78
unittest/force-styles/tests/angle-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Sun Jun 14 14:43:02 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00
init_forces: ! |2
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00
19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00
18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00
20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00
28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01
7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00
8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01
9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01
10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01
11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00
12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00
13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01
14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01
7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00
15 1.2402914209534778e+01 -6.2644630791613913e+00 1.8484576795819923e+01
8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01
9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01
16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00
17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01
2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01
29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00
19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00
20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00
24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00
25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01
26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01
28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
run_energy: 29.2286477697792
run_stress: ! |2-
6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876477e+00 5.7521437901240908e+01 -2.7304190748521808e+01 -1.4932945649428691e+01
run_forces: ! |2
21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00
22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01
23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00
19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00
18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00
20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00
28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920080e+01
4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700624e+01
5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
6 4.3880849952881213e+01 -6.1732167988806470e+00 -2.6034788339533911e+01
7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01
9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01
10 1.1736432849972303e+01 3.5147252452549331e+01 -4.9691358934493351e+01
11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00
12 -5.8293065548538676e+00 -1.3423749355667578e+01 -5.2738511429384261e+00
13 7.7658418286979880e-01 2.0512357329016990e+00 1.8932242747136030e+00
14 1.2984672111772397e+01 -7.2763363322054886e-01 -4.8588140465034968e+00
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920080e+01
6 4.3880849952881213e+01 -6.1732167988806470e+00 -2.6034788339533911e+01
7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
15 7.4743142834562475e+00 -3.4640965582760912e+00 9.4855052919847456e+00
8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01
9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01
16 3.6043562512330527e+00 8.0382102532623314e+00 4.0048096667552056e+00
17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01
5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
13 7.7658418286979880e-01 2.0512357329016990e+00 1.8932242747136030e+00
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02
29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02
18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00
19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00
20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00
21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00
22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01
23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00
24 4.1516966455942839e-01 -1.5912776575034653e+00 9.3767616296742518e-01
25 3.0070697634260080e-01 1.0957067953103117e+00 -1.8209981159009125e-01
26 -7.1587664090202918e-01 4.9557086219315349e-01 -7.5557635137733392e-01
27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02
28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04
29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02
...

78
unittest/force-styles/tests/angle-zero.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:20 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 1e-14
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 111
3 120
4 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_energy: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
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...

6
unittest/force-styles/tests/atomic-pair-adp.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:05:10 202
epsilon: 5.0e-13
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:20 202
epsilon: 5e-13
prerequisites: ! |
pair adp
pre_commands: ! ""

6
unittest/force-styles/tests/atomic-pair-atm.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:19:54 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:20 202
epsilon: 5e-12
prerequisites: ! |
pair atm
pre_commands: ! |

4
unittest/force-styles/tests/atomic-pair-beck.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 29 23:03:56 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-13
prerequisites: ! |
pair beck

136
unittest/force-styles/tests/atomic-pair-eam.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 12:25:55 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 6e-12
prerequisites: ! |
pair eam
@ -17,75 +17,75 @@ natoms: 32
init_vdwl: -368.582927487109
init_coul: 0
init_stress: ! |-
-3.9250135569982547e+02 -4.6446788990491922e+02 -4.1339651642483534e+02 1.9400736722937047e+01 1.1111963280257109e+00 1.2102392154667630e+01
-3.9250135569983178e+02 -4.6446788990492507e+02 -4.1339651642484176e+02 1.9400736722937040e+01 1.1111963280257418e+00 1.2102392154667420e+01
init_forces: ! |2
1 3.8702196239123237e+00 3.2087381358567679e+00 -3.2785146725168746e+00
2 1.5399659055502801e+00 5.3765327929110125e+00 1.5740005508928423e+00
3 9.6731722224674677e-01 -1.3144867798433710e+01 -9.0231732944261689e-01
4 -2.5073370343027146e+00 -5.2079180074533618e+00 -5.8913203171674402e+00
5 -2.8515169765266575e+00 7.6648779774003719e+00 -1.6135262802376316e+00
6 2.0428463056677254e-01 5.1885731021366555e+00 -5.9322347514392992e-01
7 -9.7176119399525651e-01 3.5285494740740462e+00 3.2284411698905560e+00
8 7.5364432092290201e-01 -5.2936287201396057e+00 -6.2408220629962896e+00
9 -5.8493861425957814e+00 -3.7463543270548563e+00 -3.9409131835960420e+00
10 -1.8023712766215385e+00 3.7006913245199451e+00 -3.8897352514951287e+00
11 3.5323555367973203e-01 -1.1327469434419406e+01 6.7182457803171030e+00
12 -4.4655507115633153e+00 -4.1270694194866087e+00 4.6918435871989708e+00
13 4.4725135751254337e+00 -3.8312677334791485e+00 -2.6917694312049267e-01
14 -2.7336352778320090e+00 7.7812926164057377e+00 2.4973630791939097e+00
15 1.8398608400295208e-01 5.9059792700196434e+00 -9.9161720399808750e+00
16 5.8469261701364097e+00 -2.2571985010582432e+00 2.9857327422767823e+00
17 2.7560211432940238e+00 4.9207971970570350e+00 2.9070576476805532e+00
18 -1.4813870095597501e+00 -1.7378482556644488e+00 -1.6058192501275290e+00
19 1.4804205290003427e+00 -1.2245161773643600e+01 4.9726493930925530e-01
20 -3.6615637886242993e+00 -4.8732204205525411e+00 5.2596344008240576e+00
21 -1.3508123203296574e+00 1.0609703405450992e+01 2.7016894640855278e+00
22 -3.5308456248307213e-01 -1.2267881896396968e+01 3.8041687814180614e-01
23 2.1268575998905277e+00 -9.8195553504983524e-01 -5.0711605404266065e+00
24 6.0440647757301482e+00 -3.8588578230300516e+00 7.2719736140423983e+00
25 8.4455109296650068e+00 7.0624962219255796e+00 -3.1806612774968732e+00
26 -3.0905548748191465e+00 -7.7229205387362132e-01 5.3313905785014661e+00
27 -2.9657410879726704e+00 -8.6651631017774271e+00 -6.7853125584804292e+00
28 4.9373045778342588e+00 6.6292206752376668e+00 4.6463544925063864e+00
29 -6.7596568116029587e+00 1.1854971416292608e+01 -3.1889511538178256e-01
30 -3.1599376372205530e+00 1.2411259590817497e+01 -3.3705452712364457e+00
31 -4.7553805255326909e+00 2.0807423151380857e+00 9.7968713347921295e+00
32 4.7774045900242150e+00 -3.5862707137302143e+00 -3.6201646908067486e+00
1 3.8702196239124556e+00 3.2087381358565223e+00 -3.2785146725167640e+00
2 1.5399659055501953e+00 5.3765327929110578e+00 1.5740005508931318e+00
3 9.6731722224682848e-01 -1.3144867798433951e+01 -9.0231732944275522e-01
4 -2.5073370343026689e+00 -5.2079180074531992e+00 -5.8913203171676738e+00
5 -2.8515169765268102e+00 7.6648779774003026e+00 -1.6135262802375598e+00
6 2.0428463056677881e-01 5.1885731021366395e+00 -5.9322347514395024e-01
7 -9.7176119399521776e-01 3.5285494740740844e+00 3.2284411698902957e+00
8 7.5364432092290057e-01 -5.2936287201395666e+00 -6.2408220629964086e+00
9 -5.8493861425956810e+00 -3.7463543270547230e+00 -3.9409131835957951e+00
10 -1.8023712766218374e+00 3.7006913245202173e+00 -3.8897352514946566e+00
11 3.5323555367961745e-01 -1.1327469434419125e+01 6.7182457803169395e+00
12 -4.4655507115630835e+00 -4.1270694194868245e+00 4.6918435871986608e+00
13 4.4725135751255225e+00 -3.8312677334793439e+00 -2.6917694312022555e-01
14 -2.7336352778319069e+00 7.7812926164057457e+00 2.4973630791940713e+00
15 1.8398608400308647e-01 5.9059792700197038e+00 -9.9161720399810651e+00
16 5.8469261701361397e+00 -2.2571985010583182e+00 2.9857327422767290e+00
17 2.7560211432941584e+00 4.9207971970570217e+00 2.9070576476804888e+00
18 -1.4813870095596227e+00 -1.7378482556645491e+00 -1.6058192501277275e+00
19 1.4804205290004067e+00 -1.2245161773643698e+01 4.9726493930928467e-01
20 -3.6615637886244712e+00 -4.8732204205525784e+00 5.2596344008243827e+00
21 -1.3508123203299385e+00 1.0609703405450899e+01 2.7016894640854958e+00
22 -3.5308456248317949e-01 -1.2267881896396879e+01 3.8041687814183101e-01
23 2.1268575998906152e+00 -9.8195553504959066e-01 -5.0711605404262796e+00
24 6.0440647757302921e+00 -3.8588578230301529e+00 7.2719736140424249e+00
25 8.4455109296649944e+00 7.0624962219256604e+00 -3.1806612774971015e+00
26 -3.0905548748190270e+00 -7.7229205387351962e-01 5.3313905785011455e+00
27 -2.9657410879726527e+00 -8.6651631017773774e+00 -6.7853125584803529e+00
28 4.9373045778342091e+00 6.6292206752377218e+00 4.6463544925066387e+00
29 -6.7596568116029836e+00 1.1854971416292619e+01 -3.1889511538200521e-01
30 -3.1599376372206285e+00 1.2411259590817284e+01 -3.3705452712365678e+00
31 -4.7553805255326385e+00 2.0807423151379889e+00 9.7968713347922520e+00
32 4.7774045900241520e+00 -3.5862707137300642e+00 -3.6201646908068756e+00
run_vdwl: -373.391968845895
run_coul: 0
run_stress: ! |-
-3.9486584521928387e+02 -4.6496789731502832e+02 -4.1710147439166667e+02 1.8213412417226081e+01 7.6724894655338038e-01 1.2094096020348012e+01
-3.9486584521928921e+02 -4.6496789731503287e+02 -4.1710147439167230e+02 1.8213412417225918e+01 7.6724894655356990e-01 1.2094096020347751e+01
run_forces: ! |2
1 3.6065103849698468e+00 3.3850045614133313e+00 -3.2099404138931509e+00
2 1.5272319527263032e+00 5.1159618338839312e+00 1.4386822600144664e+00
3 8.8889124738965819e-01 -1.2549265126891074e+01 -7.6286300397645501e-01
4 -2.5149887025851170e+00 -5.1630477798481431e+00 -5.7927560583461730e+00
5 -2.7577319227243340e+00 7.7337372091606680e+00 -1.6161053768722711e+00
6 2.9829137219780122e-01 4.9518159754562241e+00 -6.3319133869634869e-01
7 -8.7309179105028933e-01 3.7242971801706921e+00 3.1667500872407377e+00
8 7.4988511941705449e-01 -5.2345536588071093e+00 -6.0694489025295839e+00
9 -5.6748652076461674e+00 -3.6155005353015062e+00 -3.8960205269343655e+00
10 -1.6985487726687425e+00 3.3586465595352220e+00 -3.9313302972889002e+00
11 3.0645290480830667e-01 -1.1180223984570517e+01 6.5832137421124841e+00
12 -4.4891921700259347e+00 -4.1479969157235592e+00 4.6314455848790201e+00
13 4.3217028924633345e+00 -3.6856204342214225e+00 -3.0397864454481671e-01
14 -2.5849914165064707e+00 7.5606403552491512e+00 2.3174690493053731e+00
15 1.1796272962339260e-01 5.7288100295841362e+00 -9.7607016326972875e+00
16 5.7880766878601184e+00 -2.4198072924490344e+00 3.0510124864170507e+00
17 2.6948634470285198e+00 4.9491285704784493e+00 2.8470505948516216e+00
18 -1.3885896269097586e+00 -1.7319937370042313e+00 -1.4698594584039826e+00
19 1.3993184597149559e+00 -1.1797240539240345e+01 4.4955145029402199e-01
20 -3.6118153030811628e+00 -4.8252169436385737e+00 5.1301467326003083e+00
21 -1.3245618504864409e+00 1.0413638773882035e+01 2.6136063969881485e+00
22 -3.6531531607881618e-01 -1.2221686471408907e+01 3.4297492050272915e-01
23 2.1591154306811964e+00 -8.2020156536698485e-01 -4.8505116467228593e+00
24 5.8317944566991562e+00 -3.8285931693697965e+00 7.1438153964941415e+00
25 8.3117675961796262e+00 7.0110643410721547e+00 -3.1321086296777607e+00
26 -2.9593072762047514e+00 -7.3717349777411822e-01 5.3317823136164311e+00
27 -2.8851089719214054e+00 -8.5425149524249182e+00 -6.6688154620289835e+00
28 4.7313345552457529e+00 6.4894520960745865e+00 4.4358188230989617e+00
29 -6.6981970679986764e+00 1.1511660045027716e+01 -2.4612864290481729e-01
30 -2.9580050013088863e+00 1.2189750141569847e+01 -3.2455167441500565e+00
31 -4.5434783129378946e+00 1.9394948274115587e+00 9.6218495408600599e+00
32 4.5945894731298162e+00 -3.5624658959294715e+00 -3.5158925996077341e+00
1 3.6065103849699045e+00 3.3850045614132207e+00 -3.2099404138932623e+00
2 1.5272319527262948e+00 5.1159618338837785e+00 1.4386822600145812e+00
3 8.8889124738980918e-01 -1.2549265126891047e+01 -7.6286300397668594e-01
4 -2.5149887025850397e+00 -5.1630477798480570e+00 -5.7927560583462672e+00
5 -2.7577319227244645e+00 7.7337372091604548e+00 -1.6161053768723057e+00
6 2.9829137219776214e-01 4.9518159754561530e+00 -6.3319133869644395e-01
7 -8.7309179105045454e-01 3.7242971801707845e+00 3.1667500872406640e+00
8 7.4988511941697533e-01 -5.2345536588071431e+00 -6.0694489025296816e+00
9 -5.6748652076462358e+00 -3.6155005353015071e+00 -3.8960205269341404e+00
10 -1.6985487726686137e+00 3.3586465595355084e+00 -3.9313302972887927e+00
11 3.0645290480838572e-01 -1.1180223984570464e+01 6.5832137421123793e+00
12 -4.4891921700259259e+00 -4.1479969157236125e+00 4.6314455848788976e+00
13 4.3217028924633798e+00 -3.6856204342215526e+00 -3.0397864454471007e-01
14 -2.5849914165064791e+00 7.5606403552492631e+00 2.3174690493052812e+00
15 1.1796272962344825e-01 5.7288100295841273e+00 -9.7607016326974527e+00
16 5.7880766878599035e+00 -2.4198072924487954e+00 3.0510124864169175e+00
17 2.6948634470284509e+00 4.9491285704784609e+00 2.8470505948517495e+00
18 -1.3885896269096671e+00 -1.7319937370044067e+00 -1.4698594584041307e+00
19 1.3993184597150856e+00 -1.1797240539240288e+01 4.4955145029417165e-01
20 -3.6118153030813107e+00 -4.8252169436387415e+00 5.1301467326004531e+00
21 -1.3245618504865346e+00 1.0413638773882186e+01 2.6136063969881778e+00
22 -3.6531531607884909e-01 -1.2221686471408978e+01 3.4297492050278428e-01
23 2.1591154306812275e+00 -8.2020156536692501e-01 -4.8505116467226950e+00
24 5.8317944566992397e+00 -3.8285931693700967e+00 7.1438153964941540e+00
25 8.3117675961795374e+00 7.0110643410720712e+00 -3.1321086296778664e+00
26 -2.9593072762046271e+00 -7.3717349777414354e-01 5.3317823136164080e+00
27 -2.8851089719213050e+00 -8.5425149524249200e+00 -6.6688154620289044e+00
28 4.7313345552455530e+00 6.4894520960747961e+00 4.4358188230991802e+00
29 -6.6981970679986054e+00 1.1511660045027632e+01 -2.4612864290500908e-01
30 -2.9580050013088357e+00 1.2189750141569929e+01 -3.2455167441500277e+00
31 -4.5434783129378431e+00 1.9394948274115187e+00 9.6218495408601559e+00
32 4.5945894731298269e+00 -3.5624658959292090e+00 -3.5158925996075792e+00
...

7
unittest/force-styles/tests/atomic-pair-eam_alloy.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 15 23:19:20 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/alloy
pre_commands: ! ""
@ -10,6 +10,7 @@ input_file: in.metal
pair_style: eam/alloy
pair_coeff: ! |
* * CuNi.eam.alloy Cu Ni
extract: ! ""
natoms: 32
init_vdwl: -118.717513292074
init_coul: 0

138
unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 11:40:47 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 7.5e-12
prerequisites: ! |
pair eam/alloy
@ -13,78 +13,78 @@ pair_coeff: ! |
* * CuNi.eam.alloy Cu Ni
extract: ! ""
natoms: 32
init_vdwl: -2737.69103243003
init_vdwl: -2737.69103243002
init_coul: 0
init_stress: ! |2-
1.1764167914492630e+03 1.1205980824873152e+03 1.0864455580994877e+03 8.1647231129875934e+01 -2.5037139879631205e+01 -6.3600641311729632e+01
1.1764167914493003e+03 1.1205980824873511e+03 1.0864455580995223e+03 8.1647231129873333e+01 -2.5037139879634061e+01 -6.3600641311730442e+01
init_forces: ! |2
1 5.2672451511791571e+00 2.9722735284353401e+01 1.1075184641021506e+01
2 -1.0636773406463684e+01 -4.4073764067943728e+01 2.0771028937481248e+01
3 -2.2965537069495454e+01 9.7562921273648755e+01 -2.4642335703402438e+01
4 7.4656490760559127e+00 -5.4658324632906563e-01 -2.4960279603333927e+01
5 3.1230848773422942e+01 6.4617845424874886e+01 2.1933694652888928e+01
6 2.1832213719963605e+01 1.1143486075604935e+01 -3.4239959293183455e+00
7 -2.9357107589496898e+01 4.2158182777227005e+01 -8.5586094830391737e+00
8 -3.6073223340439661e+01 -2.4215275768396296e+01 2.9725386697629890e+01
9 1.4987399784928266e+01 -2.7061834122202470e+01 -1.3299771204450476e+01
10 -1.2413956598774377e+01 -7.6775514871436584e+01 -5.4742781546994578e+01
11 -2.1067380701478477e+01 -1.6615953683959319e+01 1.8476258567375464e+01
12 1.9461184824514678e+01 -3.8109085731939743e+01 -5.3661246617685698e+00
13 -1.4482196622742837e+01 1.5568716854391997e+01 -2.4158915065964425e+01
14 3.2825757431900875e+01 -1.1627824476982159e+01 3.5262711606238248e+01
15 -1.8746762621101752e+01 8.1538251436098452e+00 -1.0644311994127357e+01
16 4.8624977409645190e+01 -4.4113270120576303e+01 1.8303261804100114e+01
17 2.2698244093478909e+01 6.6392356130851752e+01 -7.1977884622409611e+00
18 -6.7980771356824789e+01 -1.4937345732539860e+01 -3.2011413553574002e+01
19 -7.8000063810705043e+01 -3.3213815725148109e+01 2.0380659433340828e+01
20 1.3799086550197625e+01 1.3483094603013749e+01 -2.1521630948739766e+01
21 8.5316643556023976e+01 1.4311382265670481e+01 1.3218228731927237e+00
22 3.1576126714640402e+00 -3.4015985036776200e+01 -8.2959114388958923e+00
23 1.9744512575830672e+01 6.1755929602595728e+01 -3.8176255063513352e+01
24 5.2798113388347907e+01 4.7195292661174186e+01 3.7832549147780398e+01
25 2.7490207016385277e+01 1.5425133021820687e+00 -2.2503456988828329e+01
26 -2.1990208289852045e+01 -7.4941647823295114e+01 6.1475112414163846e+01
27 2.5616643621116541e+01 -2.0334701161446000e+00 2.8572235129465353e+00
28 -4.7832347888405167e+00 2.6723575502863220e+01 3.5294244672040442e+01
29 2.6981880708270644e+01 4.4677369269953125e+01 -9.1942728940884999e-01
30 -1.7901630000432533e+01 -2.7359294215609250e+01 -3.9336329099287354e+01
31 -1.2722584214735921e+00 -5.4089290760926374e+01 3.1561919199814422e+01
32 -1.0162711573460452e+02 -2.1279270671809893e+01 -6.5117201231268016e+00
1 5.2672451511793934e+00 2.9722735284353767e+01 1.1075184641021950e+01
2 -1.0636773406463396e+01 -4.4073764067944218e+01 2.0771028937480494e+01
3 -2.2965537069495326e+01 9.7562921273648584e+01 -2.4642335703402562e+01
4 7.4656490760567920e+00 -5.4658324632939692e-01 -2.4960279603334154e+01
5 3.1230848773421894e+01 6.4617845424875526e+01 2.1933694652889084e+01
6 2.1832213719963018e+01 1.1143486075603908e+01 -3.4239959293176909e+00
7 -2.9357107589497545e+01 4.2158182777226806e+01 -8.5586094830386816e+00
8 -3.6073223340440272e+01 -2.4215275768397195e+01 2.9725386697629258e+01
9 1.4987399784929210e+01 -2.7061834122202175e+01 -1.3299771204450440e+01
10 -1.2413956598773972e+01 -7.6775514871436386e+01 -5.4742781546993996e+01
11 -2.1067380701478264e+01 -1.6615953683959074e+01 1.8476258567374341e+01
12 1.9461184824515371e+01 -3.8109085731940077e+01 -5.3661246617686631e+00
13 -1.4482196622743244e+01 1.5568716854391928e+01 -2.4158915065963996e+01
14 3.2825757431901188e+01 -1.1627824476981802e+01 3.5262711606239399e+01
15 -1.8746762621102530e+01 8.1538251436101188e+00 -1.0644311994127589e+01
16 4.8624977409644757e+01 -4.4113270120576253e+01 1.8303261804100067e+01
17 2.2698244093479122e+01 6.6392356130850743e+01 -7.1977884622413022e+00
18 -6.7980771356824604e+01 -1.4937345732540170e+01 -3.2011413553573590e+01
19 -7.8000063810704859e+01 -3.3213815725147434e+01 2.0380659433340572e+01
20 1.3799086550199075e+01 1.3483094603013745e+01 -2.1521630948739904e+01
21 8.5316643556023323e+01 1.4311382265669604e+01 1.3218228731923811e+00
22 3.1576126714636104e+00 -3.4015985036776470e+01 -8.2959114388958959e+00
23 1.9744512575830775e+01 6.1755929602596041e+01 -3.8176255063513153e+01
24 5.2798113388346721e+01 4.7195292661173951e+01 3.7832549147780682e+01
25 2.7490207016385785e+01 1.5425133021820785e+00 -2.2503456988828525e+01
26 -2.1990208289852209e+01 -7.4941647823294090e+01 6.1475112414163817e+01
27 2.5616643621116772e+01 -2.0334701161448878e+00 2.8572235129472419e+00
28 -4.7832347888399553e+00 2.6723575502863451e+01 3.5294244672039667e+01
29 2.6981880708270705e+01 4.4677369269954326e+01 -9.1942728940860730e-01
30 -1.7901630000432078e+01 -2.7359294215609122e+01 -3.9336329099287752e+01
31 -1.2722584214742627e+00 -5.4089290760925913e+01 3.1561919199814835e+01
32 -1.0162711573460497e+02 -2.1279270671809819e+01 -6.5117201231272759e+00
run_vdwl: 13786.8231164129
run_coul: 0
run_stress: ! |2-
1.5453045758769309e+04 1.4324564159674526e+04 2.0339719265203345e+04 -4.3703985097767185e+02 -2.4828700331963573e+03 2.6371860977250676e+03
1.5453045758769322e+04 1.4324564159674677e+04 2.0339719265203443e+04 -4.3703985097767946e+02 -2.4828700331963387e+03 2.6371860977250767e+03
run_forces: ! |2
1 -4.1235070358044659e+03 -1.6712537087260623e+02 1.0285277274671844e+02
2 -1.7134569288200260e+03 5.6109874495911663e+02 1.5833880163322256e+03
3 7.0660491674313107e+02 1.9980947258587582e+02 3.5478310177110990e+02
4 -1.5805950092619389e+02 -6.3394860464940950e+02 -8.2522020103607213e+02
5 3.9405888405680394e+03 -3.4696561240376559e+03 -1.8565396295835055e+03
6 4.1907332132232949e+02 4.0962894944175537e+02 1.0986647025780044e+03
7 -9.6645970600745068e+02 -3.5911787935573295e+02 -2.2384719111997448e+01
8 1.0265438581270025e+03 2.0808489842263230e+03 2.0164534268299593e+02
9 1.1337966507234397e+02 -5.0396233184209956e+02 3.8179698908837855e+02
10 1.2342073717320160e+02 9.5758334207234370e+01 6.8799216904595795e+01
11 -1.5320242612327118e+02 7.0895437874334675e+01 2.8604566716136226e+00
12 8.6000100331177282e+02 -1.3442535831934245e+02 -6.4193775682228159e+02
13 -2.4471242994052943e+02 -5.4264102607261088e+02 5.7696771921238769e+02
14 -3.9018569969952148e+02 3.0656573620303129e+03 1.5177932576921341e+02
15 -4.7634536416264723e+02 -1.2625516023855293e+03 -1.7806430239510228e+03
16 -2.8401490184979775e+03 1.5282109260061861e+03 -2.2214870113522261e+03
17 -1.2156159328353674e+03 -4.3257815608068495e+02 -2.1345521131783940e+02
18 3.0311750850899062e+02 3.4429089555337708e+02 -7.3709708806569222e+02
19 1.2045122218993047e+03 -9.7593750646130388e+02 5.4415371253339413e+02
20 -1.1696081099779099e+02 -8.3225560965709064e+01 -7.0457470193504179e+01
21 2.0598989260724796e+01 2.2356469079280821e+01 -7.9554177550795458e+01
22 -2.9312564165082662e+01 -5.9822361803205673e+01 -8.0777528003415412e+01
23 1.1532179753142320e+02 7.6103559438211744e+02 -5.6029347839975208e+02
24 -1.3770034997569367e+03 -2.7507426940749701e+02 3.3464942960699559e+03
25 5.1243904877931982e+02 -2.7117746030264681e+02 3.9984232018060953e+02
26 1.0172211816330174e+03 -9.5258495026629555e+02 -3.7013789400208352e+03
27 -9.3684148116059225e+02 4.9006556088962600e+02 4.5089073710681248e+02
28 2.6547988549156657e+03 5.0325157403920872e+02 5.1846329264498263e+03
29 1.3361686744155916e+03 2.5910193784510094e-01 1.0501345350932172e+03
30 4.1083282961451692e+02 6.3716214702023012e+02 -3.1059177937091031e+03
31 2.2436377537176742e+02 -5.0079917535823097e+02 6.8158392999295370e+02
32 -2.4717482535028790e+02 -1.4570181605226207e+02 -2.8412607206596493e+02
1 -4.1235070358044668e+03 -1.6712537087260520e+02 1.0285277274671405e+02
2 -1.7134569288200307e+03 5.6109874495911788e+02 1.5833880163322276e+03
3 7.0660491674313198e+02 1.9980947258588313e+02 3.5478310177110654e+02
4 -1.5805950092619483e+02 -6.3394860464941223e+02 -8.2522020103607667e+02
5 3.9405888405680421e+03 -3.4696561240376536e+03 -1.8565396295835046e+03
6 4.1907332132233353e+02 4.0962894944175650e+02 1.0986647025780062e+03
7 -9.6645970600745250e+02 -3.5911787935573318e+02 -2.2384719111998045e+01
8 1.0265438581270096e+03 2.0808489842263421e+03 2.0164534268300017e+02
9 1.1337966507234950e+02 -5.0396233184210274e+02 3.8179698908837901e+02
10 1.2342073717320214e+02 9.5758334207235251e+01 6.8799216904596193e+01
11 -1.5320242612327121e+02 7.0895437874334348e+01 2.8604566716136297e+00
12 8.6000100331177293e+02 -1.3442535831934202e+02 -6.4193775682228181e+02
13 -2.4471242994052943e+02 -5.4264102607261248e+02 5.7696771921238803e+02
14 -3.9018569969951250e+02 3.0656573620303152e+03 1.5177932576921341e+02
15 -4.7634536416265757e+02 -1.2625516023855369e+03 -1.7806430239510260e+03
16 -2.8401490184979712e+03 1.5282109260061964e+03 -2.2214870113522188e+03
17 -1.2156159328353722e+03 -4.3257815608069222e+02 -2.1345521131784184e+02
18 3.0311750850899085e+02 3.4429089555337634e+02 -7.3709708806569211e+02
19 1.2045122218993008e+03 -9.7593750646130115e+02 5.4415371253339413e+02
20 -1.1696081099778976e+02 -8.3225560965708397e+01 -7.0457470193503610e+01
21 2.0598989260725048e+01 2.2356469079280600e+01 -7.9554177550794435e+01
22 -2.9312564165085789e+01 -5.9822361803207244e+01 -8.0777528003416975e+01
23 1.1532179753142128e+02 7.6103559438211857e+02 -5.6029347839975253e+02
24 -1.3770034997569403e+03 -2.7507426940749690e+02 3.3464942960699618e+03
25 5.1243904877932528e+02 -2.7117746030266056e+02 3.9984232018061857e+02
26 1.0172211816330166e+03 -9.5258495026630271e+02 -3.7013789400208348e+03
27 -9.3684148116058168e+02 4.9006556088962077e+02 4.5089073710681362e+02
28 2.6547988549156607e+03 5.0325157403920798e+02 5.1846329264498172e+03
29 1.3361686744155759e+03 2.5910193783558044e-01 1.0501345350932138e+03
30 4.1083282961451374e+02 6.3716214702024570e+02 -3.1059177937091081e+03
31 2.2436377537176998e+02 -5.0079917535823370e+02 6.8158392999295666e+02
32 -2.4717482535028950e+02 -1.4570181605226253e+02 -2.8412607206596545e+02
...

120
unittest/force-styles/tests/atomic-pair-eam_cd.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 20:03:05 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd
@ -18,73 +18,73 @@ init_coul: 0
init_stress: ! |2-
2.9506366554526057e+01 2.9183156291462467e+01 2.2317338076293908e+01 7.8583791220531909e+00 -9.3405164902515037e-01 8.4666514895851674e-01
init_forces: ! |2
8 -2.4869435740552553e-01 -1.5298234036351193e+00 -5.6136782868493929e-01
11 -7.8479707378783470e-01 -6.2993144003952650e-01 6.3942912806742538e-02
13 5.1991737344816569e-01 6.7753655352037012e-01 -4.2253607965493278e-01
18 -3.9298044850749392e+00 -1.5616705686457237e+00 -1.9169690454319406e+00
29 1.4880693724627443e+00 3.4962901394738459e+00 -3.6870129713529731e-01
4 4.2543046025430409e-01 -9.7237717899675247e-01 -9.7112607187150968e-01
9 -4.2108161421119106e-01 -2.9949246698097637e-01 -9.3932212660285425e-02
15 -7.7157402671072195e-01 1.5433523699023526e+00 -1.1154686038399619e+00
22 -2.8479665623063127e-01 -2.0662756239881088e+00 8.5531412410115235e-02
25 2.5703560958845761e+00 1.5017045624035867e+00 -1.2891287546837082e-01
3 -9.4232987410053415e-01 1.1082132149610051e+00 -6.0528613124462960e-01
10 -2.8152383871264947e-01 -1.1137434307914110e-01 -7.1867606993919331e-01
16 2.3792194263108479e+00 -1.1517250843115308e+00 -8.5608007405620912e-01
21 1.5557741490667962e+00 1.8190718432784665e+00 1.1512890981095971e+00
26 -1.5195238476052606e+00 -1.6777841889809055e+00 1.0403478088066254e+00
7 -1.1000745798633114e+00 1.2927057431364277e+00 -5.4805856173194900e-01
12 1.6023499560633787e+00 -9.5043452748253199e-01 -5.8226183937413556e-01
17 4.6467342830101427e-01 1.9805101621906501e-01 9.4641157980653201e-01
30 -4.8386802956274799e-01 6.7845093285518510e-01 -7.2822185494105651e-01
2 -9.3562102233278960e-02 -2.0977652324515267e-01 5.1464533928502443e-01
19 -2.4665950272560591e+00 -3.1433327291758499e+00 3.7009700107251525e-01
24 4.6118802386737405e+00 2.0928298665322882e+00 2.3386437310926214e+00
27 1.9709040039987280e-01 3.7130939148074776e-01 7.8317006742477602e-02
6 -5.6200074403259270e-01 6.4688841767185601e-01 -5.0452500733301775e-01
20 5.4305126854535335e-01 -4.8099876642087785e-01 3.1812577373055106e-01
31 -8.5629870279800413e-01 -1.3626475979016444e+00 2.4555267483126282e+00
5 -7.4535085385239097e-01 5.6462642558947163e-01 5.0796479526966876e-01
28 -3.6511047426411991e-01 2.5754364039640887e-01 1.2582168570354349e-01
32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01
1 3.7884586394600017e-01 -1.7372479601338930e-02 -2.2874857959711478e-01
2 -9.3562102233278960e-02 -2.0977652324515267e-01 5.1464533928502443e-01
3 -9.4232987410053415e-01 1.1082132149610051e+00 -6.0528613124462960e-01
4 4.2543046025430409e-01 -9.7237717899675247e-01 -9.7112607187150968e-01
5 -7.4535085385239097e-01 5.6462642558947163e-01 5.0796479526966876e-01
6 -5.6200074403259270e-01 6.4688841767185601e-01 -5.0452500733301775e-01
7 -1.1000745798633114e+00 1.2927057431364277e+00 -5.4805856173194900e-01
8 -2.4869435740552553e-01 -1.5298234036351193e+00 -5.6136782868493929e-01
9 -4.2108161421119106e-01 -2.9949246698097637e-01 -9.3932212660285425e-02
10 -2.8152383871264947e-01 -1.1137434307914110e-01 -7.1867606993919331e-01
11 -7.8479707378783470e-01 -6.2993144003952650e-01 6.3942912806742538e-02
12 1.6023499560633787e+00 -9.5043452748253199e-01 -5.8226183937413556e-01
13 5.1991737344816569e-01 6.7753655352037012e-01 -4.2253607965493278e-01
14 4.9549568226318896e-01 -4.1181460409607018e-01 1.3866568249615758e+00
15 -7.7157402671072195e-01 1.5433523699023526e+00 -1.1154686038399619e+00
16 2.3792194263108479e+00 -1.1517250843115308e+00 -8.5608007405620912e-01
17 4.6467342830101427e-01 1.9805101621906501e-01 9.4641157980653201e-01
18 -3.9298044850749392e+00 -1.5616705686457237e+00 -1.9169690454319406e+00
19 -2.4665950272560591e+00 -3.1433327291758499e+00 3.7009700107251525e-01
20 5.4305126854535335e-01 -4.8099876642087785e-01 3.1812577373055106e-01
21 1.5557741490667962e+00 1.8190718432784665e+00 1.1512890981095971e+00
22 -2.8479665623063127e-01 -2.0662756239881088e+00 8.5531412410115235e-02
23 1.2383913076801136e+00 1.8613074535057481e+00 -3.5687946581652624e-01
24 4.6118802386737405e+00 2.0928298665322882e+00 2.3386437310926214e+00
25 2.5703560958845761e+00 1.5017045624035867e+00 -1.2891287546837082e-01
26 -1.5195238476052606e+00 -1.6777841889809055e+00 1.0403478088066254e+00
27 1.9709040039987280e-01 3.7130939148074776e-01 7.8317006742477602e-02
28 -3.6511047426411991e-01 2.5754364039640887e-01 1.2582168570354349e-01
29 1.4880693724627443e+00 3.4962901394738459e+00 -3.6870129713529731e-01
30 -4.8386802956274799e-01 6.7845093285518510e-01 -7.2822185494105651e-01
31 -8.5629870279800413e-01 -1.3626475979016444e+00 2.4555267483126282e+00
32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01
run_vdwl: -77.65496555698
run_coul: 0
run_stress: ! |2-
2.8585743222299783e+01 2.8300763599883620e+01 2.1800410375921810e+01 7.4500400291680950e+00 -1.0636039604288940e+00 8.4740666819864296e-01
run_forces: ! |2
8 -2.7151053004591208e-01 -1.5287399675025755e+00 -5.4534089864381885e-01
11 -7.6679766845686814e-01 -6.3322365651311130e-01 4.7728049772552503e-02
13 5.0939531182086928e-01 6.8413494991310242e-01 -4.2098815476105311e-01
18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00
29 1.3407876110200074e+00 3.3111406589372017e+00 -3.3732975630652123e-01
4 4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01
9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01
15 -7.2508155408548902e-01 1.5144677531296626e+00 -1.0864955300224399e+00
22 -2.2054525313872317e-01 -1.9984312218234146e+00 7.1900794989121525e-02
25 2.4910528464915269e+00 1.4658890698067975e+00 -1.3869148162687062e-01
3 -9.4063283702315814e-01 1.0775755551349597e+00 -5.9775647301115542e-01
10 -2.5002184738752448e-01 -1.0198477234944650e-01 -6.6684588027858072e-01
16 2.2898405388879040e+00 -1.1378953314614961e+00 -8.4272711131861044e-01
21 1.4790878931837190e+00 1.7136887929621036e+00 1.1269633038157936e+00
26 -1.4106451720861932e+00 -1.5618537601149505e+00 9.7574227521752288e-01
7 -1.0741108869644040e+00 1.2831430885766124e+00 -5.4667017037232546e-01
12 1.5816856488010231e+00 -9.1902882640923744e-01 -5.6535909175480059e-01
17 4.7161383076462332e-01 1.9565174525684229e-01 9.3819195032752134e-01
30 -4.5762456300468696e-01 6.6407205464735841e-01 -6.9428727830465098e-01
2 -8.5490517434075847e-02 -2.1659172685616215e-01 5.0142370520318835e-01
19 -2.3085159711941969e+00 -2.9612141261464395e+00 3.7188702337674601e-01
24 4.2941840668820070e+00 1.9468832898802828e+00 2.2380972699887196e+00
27 2.0890840531702448e-01 3.5786474239715432e-01 6.2130307644364287e-02
6 -5.5245666180980457e-01 6.4138882034278044e-01 -4.8007835354561723e-01
20 5.3179718158105560e-01 -4.7602396117212981e-01 3.0623145836571120e-01
31 -8.1236514734795273e-01 -1.3407493053805772e+00 2.3754011704155875e+00
5 -7.2493198432645400e-01 5.4807444983935638e-01 4.8889246609771136e-01
28 -3.7176754911744125e-01 2.5654240520686689e-01 1.3306741973778954e-01
32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01
1 3.4169448683529990e-01 -3.1004791972686529e-02 -2.4769580345365880e-01
2 -8.5490517434075847e-02 -2.1659172685616215e-01 5.0142370520318835e-01
3 -9.4063283702315814e-01 1.0775755551349597e+00 -5.9775647301115542e-01
4 4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01
5 -7.2493198432645400e-01 5.4807444983935638e-01 4.8889246609771136e-01
6 -5.5245666180980457e-01 6.4138882034278044e-01 -4.8007835354561723e-01
7 -1.0741108869644040e+00 1.2831430885766124e+00 -5.4667017037232546e-01
8 -2.7151053004591208e-01 -1.5287399675025755e+00 -5.4534089864381885e-01
9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01
10 -2.5002184738752448e-01 -1.0198477234944650e-01 -6.6684588027858072e-01
11 -7.6679766845686814e-01 -6.3322365651311130e-01 4.7728049772552503e-02
12 1.5816856488010231e+00 -9.1902882640923744e-01 -5.6535909175480059e-01
13 5.0939531182086928e-01 6.8413494991310242e-01 -4.2098815476105311e-01
14 5.0573882893138455e-01 -3.8622187936633440e-01 1.3985322998607304e+00
15 -7.2508155408548902e-01 1.5144677531296626e+00 -1.0864955300224399e+00
16 2.2898405388879040e+00 -1.1378953314614961e+00 -8.4272711131861044e-01
17 4.7161383076462332e-01 1.9565174525684229e-01 9.3819195032752134e-01
18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00
19 -2.3085159711941969e+00 -2.9612141261464395e+00 3.7188702337674601e-01
20 5.3179718158105560e-01 -4.7602396117212981e-01 3.0623145836571120e-01
21 1.4790878931837190e+00 1.7136887929621036e+00 1.1269633038157936e+00
22 -2.2054525313872317e-01 -1.9984312218234146e+00 7.1900794989121525e-02
23 1.2244927661586273e+00 1.8328418245722449e+00 -3.2381249699480508e-01
24 4.2941840668820070e+00 1.9468832898802828e+00 2.2380972699887196e+00
25 2.4910528464915269e+00 1.4658890698067975e+00 -1.3869148162687062e-01
26 -1.4106451720861932e+00 -1.5618537601149505e+00 9.7574227521752288e-01
27 2.0890840531702448e-01 3.5786474239715432e-01 6.2130307644364287e-02
28 -3.7176754911744125e-01 2.5654240520686689e-01 1.3306741973778954e-01
29 1.3407876110200074e+00 3.3111406589372017e+00 -3.3732975630652123e-01
30 -4.5762456300468696e-01 6.6407205464735841e-01 -6.9428727830465098e-01
31 -8.1236514734795273e-01 -1.3407493053805772e+00 2.3754011704155875e+00
32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01
...

120
unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 06:23:01 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd/old
@ -18,73 +18,73 @@ init_coul: 0
init_stress: ! |2-
2.9405509133096274e+01 2.9077568336065784e+01 2.2113739361139935e+01 7.8904933627522267e+00 -9.3663625990408816e-01 8.1130320719355153e-01
init_forces: ! |2
8 -2.4395655011794004e-01 -1.5333218084741596e+00 -5.5245484545491697e-01
11 -7.8706069939087697e-01 -6.3256079782490671e-01 5.4125643283892681e-02
13 5.1518155226706963e-01 6.8274677994766197e-01 -4.2850986846545980e-01
18 -3.9256582801572564e+00 -1.5618588551742114e+00 -1.9139821131009855e+00
29 1.4999378064208269e+00 3.4792718713414832e+00 -3.6648974322266664e-01
4 4.2464232689549453e-01 -9.7164204677538535e-01 -9.7219077261848585e-01
9 -4.1883835783416828e-01 -2.9640623407730660e-01 -9.3659089760684641e-02
15 -7.7638636434137465e-01 1.5329378947070542e+00 -1.1035208637789840e+00
22 -2.8700086895519467e-01 -2.0643765194685284e+00 8.5229634089584366e-02
25 2.5743829864820831e+00 1.5066523137107746e+00 -1.2624906599123387e-01
3 -9.0726681299683187e-01 1.0619426753822845e+00 -5.8362819906686325e-01
10 -2.7746664677947930e-01 -9.9414875982860917e-02 -6.9345163681304967e-01
16 2.3481539742343385e+00 -1.1310953819765714e+00 -8.5356283146096967e-01
21 1.5363256394734701e+00 1.8113878750853332e+00 1.1372797726733304e+00
26 -1.5263877243918971e+00 -1.6426898707601700e+00 1.0185360426954311e+00
7 -1.0984506174307791e+00 1.2895286552767053e+00 -5.4447897480978547e-01
12 1.6057913185256654e+00 -9.4698230673325845e-01 -5.8571244556639712e-01
17 4.6309553650227248e-01 1.9577141871283613e-01 9.4588389196297584e-01
30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01
2 -9.6746966328518896e-02 -2.0660058647238458e-01 5.1376678118360786e-01
19 -2.4660378601709181e+00 -3.1428997639171015e+00 3.6929505266594292e-01
24 4.6125255774631988e+00 2.0934708458658551e+00 2.3354130173781136e+00
27 1.6537006967519022e-01 4.0030582114974539e-01 7.6202897807556333e-02
6 -5.5673454781795384e-01 6.4352466176927337e-01 -5.0416324732898266e-01
20 5.3753132262499415e-01 -4.8016263425435718e-01 3.2102890572308612e-01
31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00
5 -7.4639221870381012e-01 5.6748273743689703e-01 5.0398965766459269e-01
28 -3.3427836201448913e-01 2.2430792656431101e-01 1.1564659047727996e-01
32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01
1 3.7750702521380647e-01 -1.2775122604877289e-02 -2.3192012230744505e-01
2 -9.6746966328518896e-02 -2.0660058647238458e-01 5.1376678118360786e-01
3 -9.0726681299683187e-01 1.0619426753822845e+00 -5.8362819906686325e-01
4 4.2464232689549453e-01 -9.7164204677538535e-01 -9.7219077261848585e-01
5 -7.4639221870381012e-01 5.6748273743689703e-01 5.0398965766459269e-01
6 -5.5673454781795384e-01 6.4352466176927337e-01 -5.0416324732898266e-01
7 -1.0984506174307791e+00 1.2895286552767053e+00 -5.4447897480978547e-01
8 -2.4395655011794004e-01 -1.5333218084741596e+00 -5.5245484545491697e-01
9 -4.1883835783416828e-01 -2.9640623407730660e-01 -9.3659089760684641e-02
10 -2.7746664677947930e-01 -9.9414875982860917e-02 -6.9345163681304967e-01
11 -7.8706069939087697e-01 -6.3256079782490671e-01 5.4125643283892681e-02
12 1.6057913185256654e+00 -9.4698230673325845e-01 -5.8571244556639712e-01
13 5.1518155226706963e-01 6.8274677994766197e-01 -4.2850986846545980e-01
14 4.9905260884493080e-01 -4.3548863736972288e-01 1.3704420563876023e+00
15 -7.7638636434137465e-01 1.5329378947070542e+00 -1.1035208637789840e+00
16 2.3481539742343385e+00 -1.1310953819765714e+00 -8.5356283146096967e-01
17 4.6309553650227248e-01 1.9577141871283613e-01 9.4588389196297584e-01
18 -3.9256582801572564e+00 -1.5618588551742114e+00 -1.9139821131009855e+00
19 -2.4660378601709181e+00 -3.1428997639171015e+00 3.6929505266594292e-01
20 5.3753132262499415e-01 -4.8016263425435718e-01 3.2102890572308612e-01
21 1.5363256394734701e+00 1.8113878750853332e+00 1.1372797726733304e+00
22 -2.8700086895519467e-01 -2.0643765194685284e+00 8.5229634089584366e-02
23 1.2378195011832249e+00 1.8620934838003551e+00 -3.5755819804861416e-01
24 4.6125255774631988e+00 2.0934708458658551e+00 2.3354130173781136e+00
25 2.5743829864820831e+00 1.5066523137107746e+00 -1.2624906599123387e-01
26 -1.5263877243918971e+00 -1.6426898707601700e+00 1.0185360426954311e+00
27 1.6537006967519022e-01 4.0030582114974539e-01 7.6202897807556333e-02
28 -3.3427836201448913e-01 2.2430792656431101e-01 1.1564659047727996e-01
29 1.4999378064208269e+00 3.4792718713414832e+00 -3.6648974322266664e-01
30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01
31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00
32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01
run_vdwl: -77.5908146669562
run_coul: 0
run_stress: ! |2-
2.8485191578893058e+01 2.8198695634641155e+01 2.1600480977108983e+01 7.4831961344053015e+00 -1.0657036014691093e+00 8.1083296213634959e-01
run_forces: ! |2
8 -2.6687662328951439e-01 -1.5323983128806480e+00 -5.3650003340444363e-01
11 -7.6894416406912669e-01 -6.3558503412677736e-01 3.8197957557271150e-02
13 5.0470405196269419e-01 6.8947168162484451e-01 -4.2691120946149397e-01
18 -3.6854522670425158e+00 -1.4559988082140753e+00 -1.8074005610504837e+00
29 1.3524738452403593e+00 3.2946498298818288e+00 -3.3499173170850133e-01
4 4.0729758180114273e-01 -9.4491662268062182e-01 -9.5450134374689677e-01
9 -4.1599974909284382e-01 -3.0446259231679634e-01 -1.1153295601432243e-01
15 -7.2971570976124900e-01 1.5042763436302977e+00 -1.0747802112135652e+00
22 -2.2250198294686541e-01 -1.9965841181629400e+00 7.1747050733221227e-02
25 2.4950084662696983e+00 1.4707797579395552e+00 -1.3594695871930362e-01
3 -9.0534014592010392e-01 1.0332760987936294e+00 -5.7650969402625052e-01
10 -2.4598170004171149e-01 -9.1061063106574108e-02 -6.4286211566594620e-01
16 2.2585093380006076e+00 -1.1168061549089283e+00 -8.4057202310250323e-01
21 1.4601582272558056e+00 1.7066533856947079e+00 1.1129911037189397e+00
26 -1.4181737451422176e+00 -1.5291168458460618e+00 9.5602794273735947e-01
7 -1.0726809843117340e+00 1.2799606830754382e+00 -5.4314026901401546e-01
12 1.5850988167998827e+00 -9.1572194416915975e-01 -5.6882585734207169e-01
17 4.7006057082843539e-01 1.9337850521959463e-01 9.3772077301591306e-01
30 -4.5467752591799759e-01 6.6316947806197213e-01 -6.9376708110580343e-01
2 -8.8659229971455075e-02 -2.1347769705954714e-01 5.0057777700323369e-01
19 -2.3079714228833410e+00 -2.9608093698018987e+00 3.7108228042443869e-01
24 4.2950019630782688e+00 1.9475688188592346e+00 2.2351682655037335e+00
27 1.7749931668796490e-01 3.8675424964670363e-01 5.9748810010048489e-02
6 -5.4727635910881256e-01 6.3807859667675315e-01 -4.7985870047603307e-01
20 5.2623598439294483e-01 -4.7516744794791216e-01 3.0914307217963943e-01
31 -8.0935941564949265e-01 -1.3301958218136074e+00 2.3859777045237114e+00
5 -7.2603632278983410e-01 5.5101408460680934e-01 4.8498734148834588e-01
28 -3.4089135725955205e-01 2.2341523534112284e-01 1.2257324449666285e-01
32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01
1 3.4051925606376454e-01 -2.6258862226114895e-02 -2.5087755767694686e-01
2 -8.8659229971455075e-02 -2.1347769705954714e-01 5.0057777700323369e-01
3 -9.0534014592010392e-01 1.0332760987936294e+00 -5.7650969402625052e-01
4 4.0729758180114273e-01 -9.4491662268062182e-01 -9.5450134374689677e-01
5 -7.2603632278983410e-01 5.5101408460680934e-01 4.8498734148834588e-01
6 -5.4727635910881256e-01 6.3807859667675315e-01 -4.7985870047603307e-01
7 -1.0726809843117340e+00 1.2799606830754382e+00 -5.4314026901401546e-01
8 -2.6687662328951439e-01 -1.5323983128806480e+00 -5.3650003340444363e-01
9 -4.1599974909284382e-01 -3.0446259231679634e-01 -1.1153295601432243e-01
10 -2.4598170004171149e-01 -9.1061063106574108e-02 -6.4286211566594620e-01
11 -7.6894416406912669e-01 -6.3558503412677736e-01 3.8197957557271150e-02
12 1.5850988167998827e+00 -9.1572194416915975e-01 -5.6882585734207169e-01
13 5.0470405196269419e-01 6.8947168162484451e-01 -4.2691120946149397e-01
14 5.0915603335540283e-01 -4.0999165632064422e-01 1.3825486730786496e+00
15 -7.2971570976124900e-01 1.5042763436302977e+00 -1.0747802112135652e+00
16 2.2585093380006076e+00 -1.1168061549089283e+00 -8.4057202310250323e-01
17 4.7006057082843539e-01 1.9337850521959463e-01 9.3772077301591306e-01
18 -3.6854522670425158e+00 -1.4559988082140753e+00 -1.8074005610504837e+00
19 -2.3079714228833410e+00 -2.9608093698018987e+00 3.7108228042443869e-01
20 5.2623598439294483e-01 -4.7516744794791216e-01 3.0914307217963943e-01
21 1.4601582272558056e+00 1.7066533856947079e+00 1.1129911037189397e+00
22 -2.2250198294686541e-01 -1.9965841181629400e+00 7.1747050733221227e-02
23 1.2240069186776739e+00 1.8337840117671826e+00 -3.2452205560407349e-01
24 4.2950019630782688e+00 1.9475688188592346e+00 2.2351682655037335e+00
25 2.4950084662696983e+00 1.4707797579395552e+00 -1.3594695871930362e-01
26 -1.4181737451422176e+00 -1.5291168458460618e+00 9.5602794273735947e-01
27 1.7749931668796490e-01 3.8675424964670363e-01 5.9748810010048489e-02
28 -3.4089135725955205e-01 2.2341523534112284e-01 1.2257324449666285e-01
29 1.3524738452403593e+00 3.2946498298818288e+00 -3.3499173170850133e-01
30 -4.5467752591799759e-01 6.6316947806197213e-01 -6.9376708110580343e-01
31 -8.0935941564949265e-01 -1.3301958218136074e+00 2.3859777045237114e+00
32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01
...

130
unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 15:30:51 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd
@ -17,75 +17,75 @@ natoms: 32
init_vdwl: -1785.33573859861
init_coul: 0
init_stress: ! |2-
6.8043301174259739e+02 6.7297960563391212e+02 5.1465006825793432e+02 1.8121853680469485e+02 -2.1539743820861840e+01 1.9524563154151586e+01
6.8043301174259761e+02 6.7297960563391200e+02 5.1465006825793444e+02 1.8121853680469479e+02 -2.1539743820861666e+01 1.9524563154151824e+01
init_forces: ! |2
8 -5.7350284149741624e+00 -3.5278567560873412e+01 -1.2945450320411185e+01
11 -1.8097851375135637e+01 -1.4526564839671716e+01 1.4745586739847019e+00
13 1.1989580066351607e+01 1.5624364891748142e+01 -9.7439139691488030e+00
18 -9.0623448888489833e+01 -3.6012980670109037e+01 -4.4206358603667979e+01
29 3.4315696679075806e+01 8.0626370079554022e+01 -8.5024543289523695e+00
4 9.8106599747837144e+00 -2.2423551582732831e+01 -2.2394700365566653e+01
9 -9.7103731975151177e+00 -6.9064607099453728e+00 -2.1661283927312738e+00
15 -1.7792920650091148e+01 3.5590552950398063e+01 -2.5723318396810825e+01
22 -6.5675672460417749e+00 -4.7649450274482049e+01 1.9724013269199872e+00
25 5.9273822696594358e+01 3.4630131644829056e+01 -2.9728016814706639e+00
3 -2.1730644235860989e+01 2.5556005146056687e+01 -1.3958230488587832e+01
10 -6.4920942773028782e+00 -2.5683534959198733e+00 -1.6573064725963313e+01
16 5.4866106162193525e+01 -2.6559412741299443e+01 -1.9741676495697597e+01
21 3.5877005997488176e+01 4.1948795376449915e+01 2.6549358660124593e+01
26 -3.5041054144373000e+01 -3.8690624501424864e+01 2.3990991622029867e+01
7 -2.5368323752589127e+01 2.9810504132177154e+01 -1.2638531317689472e+01
12 3.6951069676944783e+01 -2.1917541992301505e+01 -1.3427277677714791e+01
17 1.0715624362332361e+01 4.5671651640165596e+00 2.1824770610292802e+01
30 -1.1158262405262283e+01 1.5645450981201234e+01 -1.6793195768740460e+01
2 -2.1575934430928174e+00 -4.8375617933428616e+00 1.1868004064201370e+01
1 8.7363936089779699e+00 -4.0061891709735753e-01 -5.2750678284773107e+00
2 -2.1575934430928165e+00 -4.8375617933428607e+00 1.1868004064201370e+01
3 -2.1730644235860975e+01 2.5556005146056709e+01 -1.3958230488587796e+01
4 9.8106599747837162e+00 -2.2423551582732884e+01 -2.2394700365566706e+01
5 -1.7188199887458431e+01 1.3020595354001870e+01 1.1713947051593557e+01
6 -1.2960045695799428e+01 1.4917602053253173e+01 -1.1634623653327418e+01
7 -2.5368323752589124e+01 2.9810504132177154e+01 -1.2638531317689470e+01
8 -5.7350284149741588e+00 -3.5278567560873405e+01 -1.2945450320411185e+01
9 -9.7103731975151177e+00 -6.9064607099453683e+00 -2.1661283927312853e+00
10 -6.4920942773028836e+00 -2.5683534959199092e+00 -1.6573064725963359e+01
11 -1.8097851375135640e+01 -1.4526564839671718e+01 1.4745586739847021e+00
12 3.6951069676944790e+01 -2.1917541992301501e+01 -1.3427277677714789e+01
13 1.1989580066351609e+01 1.5624364891748140e+01 -9.7439139691488137e+00
14 1.1426402460118316e+01 -9.4966708566757578e+00 3.1977067658213798e+01
15 -1.7792920650091144e+01 3.5590552950398035e+01 -2.5723318396810786e+01
16 5.4866106162193503e+01 -2.6559412741299433e+01 -1.9741676495697597e+01
17 1.0715624362332365e+01 4.5671651640165614e+00 2.1824770610292806e+01
18 -9.0623448888489847e+01 -3.6012980670109037e+01 -4.4206358603667979e+01
19 -5.6881035489195945e+01 -7.2486978424465079e+01 8.5346400279864998e+00
20 1.2523060387800896e+01 -1.1092095621986930e+01 7.3361549932744241e+00
21 3.5877005997488176e+01 4.1948795376449915e+01 2.6549358660124597e+01
22 -6.5675672460417234e+00 -4.7649450274482064e+01 1.9724013269199587e+00
23 2.8557983431932612e+01 4.2922771735639664e+01 -8.2298364085589846e+00
24 1.0635249022606776e+02 4.8261805685832684e+01 5.3930408354403887e+01
27 4.5450128358507476e+00 8.5625984164024569e+00 1.8060331715170475e+00
6 -1.2960045695799433e+01 1.4917602053253173e+01 -1.1634623653327418e+01
20 1.2523060387800900e+01 -1.1092095621986928e+01 7.3361549932744214e+00
31 -1.9746718194509153e+01 -3.1423401701143103e+01 5.6625794900273178e+01
5 -1.7188199887458431e+01 1.3020595354001873e+01 1.1713947051593561e+01
28 -8.4196479821767927e+00 5.9390977389974946e+00 2.9015171484281339e+00
32 -6.0270099286644097e+01 -3.5352975667087023e+01 -1.5579017839726889e+01
1 8.7363936089779717e+00 -4.0061891709735753e-01 -5.2750678284773072e+00
14 1.1426402460118315e+01 -9.4966708566757614e+00 3.1977067658213787e+01
23 2.8557983431932612e+01 4.2922771735639678e+01 -8.2298364085589899e+00
25 5.9273822696594358e+01 3.4630131644829120e+01 -2.9728016814706089e+00
26 -3.5041054144373000e+01 -3.8690624501424864e+01 2.3990991622029867e+01
27 4.5450128358507227e+00 8.5625984164024338e+00 1.8060331715170492e+00
28 -8.4196479821767962e+00 5.9390977389974946e+00 2.9015171484281326e+00
29 3.4315696679075756e+01 8.0626370079554093e+01 -8.5024543289523482e+00
30 -1.1158262405262278e+01 1.5645450981201224e+01 -1.6793195768740453e+01
31 -1.9746718194509157e+01 -3.1423401701143103e+01 5.6625794900273171e+01
32 -6.0270099286644076e+01 -3.5352975667087023e+01 -1.5579017839726909e+01
run_vdwl: 50833.2095623296
run_coul: 0
run_stress: ! |2-
1.1422757276809528e+06 6.4698538309370587e+05 4.1051148563743639e+05 9.5363304679864508e+04 -1.8362039585635712e+05 -1.1661012466179539e+05
1.1422757276809535e+06 6.4698538309370563e+05 4.1051148563743685e+05 9.5363304679863315e+04 -1.8362039585635814e+05 -1.1661012466179531e+05
run_forces: ! |2
8 -7.4661838460394447e+03 -1.1211419092422286e+03 -9.9785680647352237e+03
11 -1.2156739748086065e+03 -2.5965260670035150e+03 1.0931787195989891e+03
13 1.8896681608362815e+00 4.8691607259253615e+00 -1.2350445460364599e+00
18 9.6833281561496918e+01 2.3040573196963848e+02 -5.8045206738908905e+02
29 -1.1522875720670490e+04 2.1859177429597104e+04 6.6026924351739190e+03
4 8.2866585144562814e+03 2.1987889627894292e+03 -7.3269584596262430e+03
9 -4.6751202227701178e+04 -4.5455389599126109e+04 6.9310666457731364e+04
15 -1.7479956445491218e+03 -1.6324715355756180e+03 -3.8088738011660148e+03
22 5.9705595976766408e+05 -7.3498559170154767e+04 -2.8830207944910129e+05
25 -6.2964336519821500e+05 1.0487031227925362e+06 -4.2163928496550000e+05
3 -3.9919676312365680e+05 -2.9469092131577781e+05 4.7182000013219666e+04
10 1.7089467526999904e+03 1.5998419382683467e+03 3.7660701226776023e+03
16 -6.0049578751180682e+05 6.0547722741760917e+04 2.7117954880042706e+05
21 -6.4190745440347127e+03 -5.4746193210828164e+02 9.9912667127815421e+03
26 -1.2400361710263705e+02 -1.6482646184110337e+02 -1.3181023673232635e+03
7 -4.4527084366605749e+01 1.2083311421562247e+02 1.4090365320304585e+02
12 -9.1471177123676614e+02 8.8769239275791806e+03 2.4590954021189188e+02
17 1.0955176820986494e+06 -7.3097457868150948e+05 3.0732902700087230e+05
30 -8.8479117293965359e+00 3.9144652621120715e+00 -2.5741472917180555e+00
2 -7.6357102464059466e+01 1.1233035238477746e+03 -6.8826275473684859e+02
19 1.7252084357421222e+03 -1.1971214382248461e+03 9.6479329686047180e+01
24 -9.4115440774054568e+03 1.4868082917729369e+04 9.5344712883688553e+03
27 -2.0206241875051235e+03 8.9736344917421525e+02 2.7371544379914644e+02
6 -8.7269440254898427e+00 -4.2871068258170384e+00 -2.8071174977249303e+01
20 1.3147736477952498e+04 4.5528169367928713e+03 1.4550409304372299e+04
31 1.6062724190796675e+02 -3.5009702848199751e+01 1.5780906691469211e+01
1 -6.8825417922686768e+02 -6.9446834170851105e+01 -8.7132365430256675e+02
2 -7.6357102464059423e+01 1.1233035238477735e+03 -6.8826275473684734e+02
3 -3.9919676312365674e+05 -2.9469092131577787e+05 4.7182000013219702e+04
4 8.2866585144562814e+03 2.1987889627894288e+03 -7.3269584596262494e+03
5 4.6327746018426421e+02 -4.2009134275606988e+02 -2.3788165159758432e+03
28 1.2720985720833841e+02 1.6004798320652958e+02 1.3546485540637436e+03
32 -1.5462086679694039e+03 -9.9085693678647149e+03 -6.7979735229861799e+03
1 -6.8825417922686677e+02 -6.9446834170851020e+01 -8.7132365430256550e+02
14 3.2489354130384271e+01 -1.8199012589513091e+00 -1.2103425811994843e+01
23 9.7820842419642543e+02 -3.4289927091667496e+03 1.0679111325906679e+03
6 -8.7269440254898623e+00 -4.2871068258170464e+00 -2.8071174977249292e+01
7 -4.4527084366606331e+01 1.2083311421562198e+02 1.4090365320304448e+02
8 -7.4661838460394392e+03 -1.1211419092422277e+03 -9.9785680647352146e+03
9 -4.6751202227701106e+04 -4.5455389599126021e+04 6.9310666457731480e+04
10 1.7089467526999974e+03 1.5998419382683530e+03 3.7660701226776137e+03
11 -1.2156739748086090e+03 -2.5965260670035136e+03 1.0931787195989884e+03
12 -9.1471177123677103e+02 8.8769239275792152e+03 2.4590954021189071e+02
13 1.8896681608363186e+00 4.8691607259253598e+00 -1.2350445460363511e+00
14 3.2489354130384342e+01 -1.8199012589513384e+00 -1.2103425811994835e+01
15 -1.7479956445491289e+03 -1.6324715355756241e+03 -3.8088738011660262e+03
16 -6.0049578751180659e+05 6.0547722741760830e+04 2.7117954880042735e+05
17 1.0955176820986504e+06 -7.3097457868151064e+05 3.0732902700087085e+05
18 9.6833281561496960e+01 2.3040573196963862e+02 -5.8045206738908939e+02
19 1.7252084357421229e+03 -1.1971214382248465e+03 9.6479329686047492e+01
20 1.3147736477952492e+04 4.5528169367928685e+03 1.4550409304372291e+04
21 -6.4190745440347182e+03 -5.4746193210828221e+02 9.9912667127815548e+03
22 5.9705595976766385e+05 -7.3498559170154767e+04 -2.8830207944910158e+05
23 9.7820842419642599e+02 -3.4289927091667382e+03 1.0679111325906649e+03
24 -9.4115440774054550e+03 1.4868082917729362e+04 9.5344712883688589e+03
25 -6.2964336519821582e+05 1.0487031227925373e+06 -4.2163928496549878e+05
26 -1.2400361710263704e+02 -1.6482646184110337e+02 -1.3181023673232635e+03
27 -2.0206241875051242e+03 8.9736344917421536e+02 2.7371544379914650e+02
28 1.2720985720833842e+02 1.6004798320652955e+02 1.3546485540637434e+03
29 -1.1522875720670545e+04 2.1859177429597163e+04 6.6026924351739308e+03
30 -8.8479117293965324e+00 3.9144652621120195e+00 -2.5741472917180985e+00
31 1.6062724190796649e+02 -3.5009702848199694e+01 1.5780906691469243e+01
32 -1.5462086679694005e+03 -9.9085693678646985e+03 -6.7979735229861662e+03
...

7
unittest/force-styles/tests/atomic-pair-eam_fs.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 15 23:19:20 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
pre_commands: ! ""
@ -10,6 +10,7 @@ input_file: in.metal
pair_style: eam/fs
pair_coeff: ! |
* * AlFe_mm.eam.fs Al Fe
extract: ! ""
natoms: 32
init_vdwl: -108.262111462389
init_coul: 0

138
unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 11:40:47 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 7.5e-12
prerequisites: ! |
pair eam/fs
@ -16,75 +16,75 @@ natoms: 32
init_vdwl: -2496.58372622189
init_coul: 0
init_stress: ! |2-
2.3033019789741047e+03 2.1157417403923514e+03 2.0201355767290902e+03 1.3625967475024967e+02 -4.9118825128592029e+01 8.0062189596557349e+00
2.3033019789742661e+03 2.1157417403924674e+03 2.0201355767292255e+03 1.3625967475023566e+02 -4.9118825128602921e+01 8.0062189596547757e+00
init_forces: ! |2
1 3.2793593861926894e+01 6.4571740367787598e+01 -2.1289279778598913e+00
2 -1.2829292312064029e+01 -5.4533055036423278e+01 1.8187434445669542e+01
3 -2.4856613953429456e+01 1.0514866674084597e+02 -2.3296287600437509e+01
4 5.3912586948208610e+00 -1.9207748493955110e+00 -3.0737420829610784e+01
5 2.2876420006755072e+01 1.3823836581860232e+02 2.7754672239203551e+01
6 3.2990987866655288e+01 4.7389376657311274e+01 4.1925550028130715e-01
7 -5.3127337737189976e+01 7.9068725922500050e+01 3.3313480295224882e+00
8 -3.3776815354713030e+01 -3.1883796291469537e+01 3.1197870995948911e+01
9 -1.6142958936642351e+01 -5.6081173595531077e+01 -3.9752773026105103e+01
10 -2.3444945461170079e+01 -8.6264628791048494e+01 -9.7382848626466640e+01
11 -3.7845977091330013e+01 -8.9150810223199585e+01 5.7663720237686718e+01
12 3.0195173959030388e+00 -8.0980830765493238e+01 1.3208578723692574e+01
13 1.4074145069219668e+00 1.6274921833661661e+01 -3.2622589971920675e+01
14 3.4107233289225746e+01 -9.9470010392150936e+00 3.5127602437573628e+01
15 -2.5283377148309391e+01 1.4403149632708308e+01 -4.5870071592016277e+00
16 1.1347792324200792e+02 -8.2148516354961487e+01 3.6846638005266399e+01
17 3.9601805292343890e+01 1.0338789002649486e+02 1.9982264609004446e+01
18 -7.0147350906383394e+01 -1.9416536628860054e+01 -3.1061364649276509e+01
19 -8.0113796208824880e+01 -3.6203470152188125e+01 1.7073669110420070e+01
20 1.9118534843395143e+01 1.8040139592039122e+01 -2.5670655740910352e+01
21 1.0678029830913370e+02 8.4131852942169118e+01 2.5233622309511127e+01
22 -6.1256398451879237e+00 -4.5897733307809965e+01 -7.6777005140719412e+00
23 3.5851086965813614e+01 7.2727642790340141e+01 -8.3728640107852527e+01
24 5.7040471090952735e+01 5.0540340852012491e+01 3.9578738566151387e+01
25 3.4502137563453971e+01 1.0646154765045129e+01 -2.2629894541123310e+01
26 -4.8073017653735285e+01 -1.0752340517338715e+02 1.1113490074292022e+02
27 1.1423747645119571e+01 -2.4217562070846903e+01 -1.6319043178767714e+01
28 -8.1060220093085604e+00 2.0590140270631622e+01 3.1642408010462596e+01
29 2.6452264513660189e+01 5.1030856603567926e+01 -4.1657860341522763e+00
30 -2.3924536059677859e+01 -2.6294734320754202e+01 -3.9690770192486717e+01
31 -2.4704253734618757e+00 -5.6516273903220871e+01 2.5013410902961631e+01
32 -1.1056658903666158e+02 -6.7209662311912936e+01 -3.1944424716033090e+01
run_vdwl: 40769.6664263014
1 3.2793593861936280e+01 6.4571740367786191e+01 -2.1289279778636163e+00
2 -1.2829292312061501e+01 -5.4533055036424464e+01 1.8187434445667130e+01
3 -2.4856613953427402e+01 1.0514866674084669e+02 -2.3296287600436642e+01
4 5.3912586948203929e+00 -1.9207748493940047e+00 -3.0737420829608666e+01
5 2.2876420006743409e+01 1.3823836581860061e+02 2.7754672239209391e+01
6 3.2990987866655523e+01 4.7389376657316596e+01 4.1925550027908387e-01
7 -5.3127337737191212e+01 7.9068725922509202e+01 3.3313480295298135e+00
8 -3.3776815354712845e+01 -3.1883796291468244e+01 3.1197870995950865e+01
9 -1.6142958936642923e+01 -5.6081173595533613e+01 -3.9752773026104350e+01
10 -2.3444945461172352e+01 -8.6264628791039939e+01 -9.7382848626468672e+01
11 -3.7845977091329949e+01 -8.9150810223205866e+01 5.7663720237687556e+01
12 3.0195173959076653e+00 -8.0980830765500230e+01 1.3208578723696517e+01
13 1.4074145069243595e+00 1.6274921833658944e+01 -3.2622589971917748e+01
14 3.4107233289226450e+01 -9.9470010392147152e+00 3.5127602437571689e+01
15 -2.5283377148310002e+01 1.4403149632707610e+01 -4.5870071592035568e+00
16 1.1347792324200839e+02 -8.2148516354959909e+01 3.6846638005263920e+01
17 3.9601805292341801e+01 1.0338789002649888e+02 1.9982264609006680e+01
18 -7.0147350906377682e+01 -1.9416536628861550e+01 -3.1061364649270551e+01
19 -8.0113796208824979e+01 -3.6203470152182334e+01 1.7073669110416827e+01
20 1.9118534843396901e+01 1.8040139592040173e+01 -2.5670655740915695e+01
21 1.0678029830912494e+02 8.4131852942166489e+01 2.5233622309511937e+01
22 -6.1256398451892737e+00 -4.5897733307809744e+01 -7.6777005140674586e+00
23 3.5851086965819654e+01 7.2727642790344731e+01 -8.3728640107858183e+01
24 5.7040471090949907e+01 5.0540340852014353e+01 3.9578738566142633e+01
25 3.4502137563456010e+01 1.0646154765038302e+01 -2.2629894541124461e+01
26 -4.8073017653732350e+01 -1.0752340517338101e+02 1.1113490074292018e+02
27 1.1423747645117349e+01 -2.4217562070853752e+01 -1.6319043178770411e+01
28 -8.1060220093071713e+00 2.0590140270635004e+01 3.1642408010462333e+01
29 2.6452264513652580e+01 5.1030856603561311e+01 -4.1657860341504698e+00
30 -2.3924536059675400e+01 -2.6294734320753790e+01 -3.9690770192486177e+01
31 -2.4704253734659591e+00 -5.6516273903225319e+01 2.5013410902965866e+01
32 -1.1056658903666084e+02 -6.7209662311916517e+01 -3.1944424716035719e+01
run_vdwl: 40769.6664263018
run_coul: 0
run_stress: ! |2-
4.7822449917558428e+04 3.8552602066320171e+04 1.0546475946402764e+05 -4.7097209744561578e+03 -1.9235871974750171e+04 2.4588761490836405e+03
4.7822449917559134e+04 3.8552602066321786e+04 1.0546475946402676e+05 -4.7097209744559623e+03 -1.9235871974749352e+04 2.4588761490847905e+03
run_forces: ! |2
1 -1.9097605102340134e+04 2.7546194107357201e+03 8.3909985474391324e+03
2 -3.5418672604851995e+03 1.1917117809027379e+03 2.9638609715428606e+03
3 1.4645939207614488e+03 1.8470227268074846e+03 9.0546066503794027e+03
4 1.5171875398835888e+02 2.3348543217598845e+00 8.5754083947278403e+01
5 1.5255670556575355e+04 -9.9590105126572107e+03 -1.0489498857223289e+04
6 2.7818209314374612e+03 -8.6014157651635051e+03 -1.2889694687254105e+03
7 -8.8128660207662542e+03 1.1138472916664317e+04 -2.0399367408224349e+04
8 3.5529460324474094e+03 5.5566000158222214e+03 -1.8769853546433067e+04
9 4.8136177248632850e+02 -1.1761544007856573e+03 -2.7017533689432776e+02
10 1.6535310540000773e+02 1.3432168572003422e+02 1.1963005448873733e+02
11 -1.5594213178910303e+02 1.2778619884218003e+02 1.4189480288867410e+01
12 7.3411513010218300e+02 1.4480425185204228e+02 -4.6079278035527182e+02
13 -6.0663163395447373e+02 -4.8726527419793723e+02 7.3735693469161799e+02
14 -4.5176376406928503e+03 6.1391055620710058e+03 -4.1085739464480804e+02
15 1.1925775244422684e+03 1.1292242217644371e+03 -1.5125109545597138e+03
16 -7.2703161457054946e+01 8.3339390002686059e+02 1.9248938430089464e+02
17 -1.7348561999525100e+03 -7.2757358517488842e+02 -3.8426231743637675e+02
18 4.1035400691422291e+02 6.4564583234886231e+02 -1.4428957831120297e+03
19 1.9940148697028328e+03 -1.7448505231999620e+03 1.0608439981185611e+03
20 -1.2838394344544284e+02 -8.5097194257357614e+01 -4.9610165903643058e+01
21 3.8616135702960577e+01 1.0718282306571462e+01 -1.3278179744236820e+02
22 -2.4718543372782243e+01 -6.0165634334580901e+01 -7.0468964014220731e+01
23 9.0747440529556144e+01 8.5311078702801672e+02 -6.4721686266285906e+02
24 -7.7063686156537606e+03 -9.4345142528371957e+02 1.9053020187898885e+04
25 1.1857089833982384e+03 -1.5931029976786810e+03 6.4196001788860428e+02
26 1.2336392110879744e+03 -5.8839681071744899e+03 -1.3144430058575494e+04
27 -1.5957637891149948e+03 3.9143843166377701e+02 1.1708001522772088e+03
28 8.2009942698852374e+03 -4.3380266610733242e+03 3.2623123387198881e+04
29 3.1967940813541386e+03 2.8352472875132717e+03 1.8573222150564190e+04
30 5.4696070166386935e+03 4.6916524743124671e+02 -2.5807628896134785e+04
31 5.3597116724411387e+02 -5.7446986383635567e+02 7.3443567691364683e+02
32 -1.4126086707422027e+02 -3.0171449004871839e+01 -1.3497108559674118e+02
1 -1.9097605102340876e+04 2.7546194107359679e+03 8.3909985474393779e+03
2 -3.5418672604851145e+03 1.1917117809026861e+03 2.9638609715427833e+03
3 1.4645939207616050e+03 1.8470227268076071e+03 9.0546066503789025e+03
4 1.5171875398835630e+02 2.3348543217680691e+00 8.5754083947283647e+01
5 1.5255670556575809e+04 -9.9590105126576509e+03 -1.0489498857223583e+04
6 2.7818209314372571e+03 -8.6014157651658352e+03 -1.2889694687248734e+03
7 -8.8128660207679713e+03 1.1138472916663044e+04 -2.0399367408221206e+04
8 3.5529460324478478e+03 5.5566000158231727e+03 -1.8769853546434602e+04
9 4.8136177248634124e+02 -1.1761544007856508e+03 -2.7017533689434504e+02
10 1.6535310540000421e+02 1.3432168572002630e+02 1.1963005448873372e+02
11 -1.5594213178911821e+02 1.2778619884218517e+02 1.4189480288863157e+01
12 7.3411513010215776e+02 1.4480425185203373e+02 -4.6079278035525209e+02
13 -6.0663163395445554e+02 -4.8726527419798191e+02 7.3735693469165005e+02
14 -4.5176376406929248e+03 6.1391055620710958e+03 -4.1085739464471732e+02
15 1.1925775244418553e+03 1.1292242217643995e+03 -1.5125109545593780e+03
16 -7.2703161457282818e+01 8.3339390002660116e+02 1.9248938430088270e+02
17 -1.7348561999524920e+03 -7.2757358517490627e+02 -3.8426231743638226e+02
18 4.1035400691422149e+02 6.4564583234883332e+02 -1.4428957831119492e+03
19 1.9940148697028285e+03 -1.7448505231999184e+03 1.0608439981184874e+03
20 -1.2838394344544719e+02 -8.5097194257359575e+01 -4.9610165903646248e+01
21 3.8616135702957799e+01 1.0718282306569954e+01 -1.3278179744237363e+02
22 -2.4718543372784740e+01 -6.0165634334582258e+01 -7.0468964014221868e+01
23 9.0747440529575016e+01 8.5311078702804366e+02 -6.4721686266288384e+02
24 -7.7063686156537779e+03 -9.4345142528368035e+02 1.9053020187898852e+04
25 1.1857089833982548e+03 -1.5931029976787677e+03 6.4196001788861088e+02
26 1.2336392110886525e+03 -5.8839681071745563e+03 -1.3144430058576259e+04
27 -1.5957637891150082e+03 3.9143843166375348e+02 1.1708001522772015e+03
28 8.2009942698864488e+03 -4.3380266610719063e+03 3.2623123387196545e+04
29 3.1967940813545983e+03 2.8352472875148283e+03 1.8573222150564936e+04
30 5.4696070166385871e+03 4.6916524743136716e+02 -2.5807628896134262e+04
31 5.3597116724412365e+02 -5.7446986383631292e+02 7.3443567691357464e+02
32 -1.4126086707422229e+02 -3.0171449004869864e+01 -1.3497108559673748e+02
...

138
unittest/force-styles/tests/atomic-pair-eam_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 12:25:09 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam
@ -17,75 +17,75 @@ natoms: 32
init_vdwl: -8499.72465987996
init_coul: 0
init_stress: ! |-
-9.0512967456822462e+03 -1.0710884534079007e+04 -9.5331506234442222e+03 4.4739163983538219e+02 2.5624797371055561e+01 2.7908780729992691e+02
-9.0512967456823608e+03 -1.0710884534079103e+04 -9.5331506234443168e+03 4.4739163983539112e+02 2.5624797371065153e+01 2.7908780729994214e+02
init_forces: ! |2
1 8.9249389277991696e+01 7.3995263010093637e+01 -7.5604348252794324e+01
2 3.5512459223271605e+01 1.2398579792103124e+02 3.6297316829891393e+01
3 2.2306866202164997e+01 -3.0312786796430260e+02 -2.0807932989160598e+01
4 -5.7820568539052488e+01 -1.2009744839886056e+02 -1.3585708084873534e+02
5 -6.5757546961524824e+01 1.7675629417686210e+02 -3.7208801848207692e+01
6 4.7109157331319356e+00 1.1965134426190438e+02 -1.3680059016506990e+01
7 -2.2409346630426118e+01 8.1370288045808721e+01 7.4449625791878475e+01
8 1.7379451791214294e+01 -1.2207398448858665e+02 -1.4391678298400700e+02
9 -1.3489005576125101e+02 -8.6392987530410579e+01 -9.0879621575062515e+01
10 -4.1563671140723542e+01 8.5339973622967136e+01 -8.9699430364130762e+01
11 8.1458057941736399e+00 -2.6121766393843103e+02 1.5492643601104581e+02
12 -1.0297805099599069e+02 -9.5172486574472472e+01 1.0819648894293765e+02
13 1.0313861845234526e+02 -8.8351137300014869e+01 -6.2073680865003409e+00
14 -6.3039130272573630e+01 1.7944087966396282e+02 5.7590563658541996e+01
15 4.2428201054682049e+00 1.3619512434927216e+02 -2.2867237122040885e+02
16 1.3483332744581298e+02 -5.2052236636380158e+01 6.8852636204178111e+01
17 6.3555360619967850e+01 1.1347628488179642e+02 6.7038345330162159e+01
18 -3.4161597721916095e+01 -4.0075734854314526e+01 -3.7031073502709120e+01
19 3.4139310149618382e+01 -2.8238015309403517e+02 1.1467202498923120e+01
20 -8.4437671164196360e+01 -1.1237913829595249e+02 1.2129005682228879e+02
21 -3.1150473702765758e+01 2.4466558525686946e+02 6.2302442269328033e+01
22 -8.1423238542844469e+00 -2.8290409159807524e+02 8.7726220588161485e+00
23 4.9046503898297907e+01 -2.2644433731837914e+01 -1.1694374612937432e+02
24 1.3937945191989905e+02 -8.8987379912017815e+01 1.6769570385333179e+02
25 1.9475811862357543e+02 1.6286504018802961e+02 -7.3347795242119290e+01
26 -7.1269892127955814e+01 -1.7809478750663267e+01 1.2294479367367137e+02
27 -6.8391617680507068e+01 -1.9982341830153047e+02 -1.5647303273515331e+02
28 1.1385695414507123e+02 1.5287346821313133e+02 1.0714748544581370e+02
29 -1.5588139712715383e+02 2.7338214923901506e+02 -7.3538964341222570e+00
30 -7.2869896720068823e+01 2.8621045994576667e+02 -7.7726624384066369e+01
31 -1.0966168562269243e+02 4.7983060114615256e+01 2.2592123146266931e+02
32 1.1016957264107833e+02 -8.2701371521240517e+01 -8.3482985240418913e+01
run_vdwl: 36279.0101522508
1 8.9249389278009943e+01 7.3995263010079753e+01 -7.5604348252791837e+01
2 3.5512459223274874e+01 1.2398579792103087e+02 3.6297316829895600e+01
3 2.2306866202163690e+01 -3.0312786796430464e+02 -2.0807932989160232e+01
4 -5.7820568539049944e+01 -1.2009744839886696e+02 -1.3585708084873326e+02
5 -6.5757546961532526e+01 1.7675629417685906e+02 -3.7208801848204622e+01
6 4.7109157331307614e+00 1.1965134426190532e+02 -1.3680059016507643e+01
7 -2.2409346630421300e+01 8.1370288045805466e+01 7.4449625791881800e+01
8 1.7379451791208250e+01 -1.2207398448858322e+02 -1.4391678298400623e+02
9 -1.3489005576124498e+02 -8.6392987530410011e+01 -9.0879621575065656e+01
10 -4.1563671140738947e+01 8.5339973622978846e+01 -8.9699430364128204e+01
11 8.1458057941816264e+00 -2.6121766393842614e+02 1.5492643601104533e+02
12 -1.0297805099598416e+02 -9.5172486574466419e+01 1.0819648894293763e+02
13 1.0313861845234240e+02 -8.8351137300011843e+01 -6.2073680864925986e+00
14 -6.3039130272580742e+01 1.7944087966396427e+02 5.7590563658544035e+01
15 4.2428201054604733e+00 1.3619512434927339e+02 -2.2867237122040524e+02
16 1.3483332744581008e+02 -5.2052236636383817e+01 6.8852636204178253e+01
17 6.3555360619970038e+01 1.1347628488179322e+02 6.7038345330160396e+01
18 -3.4161597721913736e+01 -4.0075734854318874e+01 -3.7031073502711052e+01
19 3.4139310149615540e+01 -2.8238015309403892e+02 1.1467202498920109e+01
20 -8.4437671164192622e+01 -1.1237913829595929e+02 1.2129005682228629e+02
21 -3.1150473702770419e+01 2.4466558525687114e+02 6.2302442269326889e+01
22 -8.1423238542849496e+00 -2.8290409159807666e+02 8.7726220588152195e+00
23 4.9046503898304167e+01 -2.2644433731834852e+01 -1.1694374612937447e+02
24 1.3937945191989590e+02 -8.8987379912016422e+01 1.6769570385333060e+02
25 1.9475811862357639e+02 1.6286504018802987e+02 -7.3347795242121890e+01
26 -7.1269892127950911e+01 -1.7809478750661988e+01 1.2294479367366863e+02
27 -6.8391617680499323e+01 -1.9982341830152836e+02 -1.5647303273515575e+02
28 1.1385695414507298e+02 1.5287346821314190e+02 1.0714748544581441e+02
29 -1.5588139712715557e+02 2.7338214923901711e+02 -7.3538964341249891e+00
30 -7.2869896720070074e+01 2.8621045994576787e+02 -7.7726624384065360e+01
31 -1.0966168562269873e+02 4.7983060114616165e+01 2.2592123146266928e+02
32 1.1016957264107174e+02 -8.2701371521245974e+01 -8.3482985240425492e+01
run_vdwl: 36279.0101522507
run_coul: 0
run_stress: ! |2-
6.8617284985816324e+04 5.8840338251294852e+04 4.9173412724151705e+04 -8.7320720548068912e+03 -1.4804674260124822e+04 1.4286081929042008e+04
6.8617284985816106e+04 5.8840338251294685e+04 4.9173412724151516e+04 -8.7320720548069312e+03 -1.4804674260124837e+04 1.4286081929041897e+04
run_forces: ! |2
1 -1.8801881199148622e+04 -2.2952295535468311e+03 7.7538322152248875e+03
2 -4.1204309984197471e+03 3.9974180085520034e+03 4.3473920721632103e+03
3 -5.3203316436746388e+02 -2.0904013776410811e+03 -2.1889617008630403e+03
4 4.2748949639632571e+02 -9.0574308491180966e+02 -3.1452289507637983e+02
5 9.6209046948319392e+03 -8.2581113904265112e+03 -1.0446350545430003e+04
6 8.9357703719184465e+03 -2.1627075238994030e+03 -2.7910760895159028e+03
7 -1.6771483557857286e+04 1.6311574435610137e+04 2.9013646076183518e+03
8 4.9281165530366775e+02 -1.9418868071717516e+03 -1.6251488823914694e+03
9 -5.8575452704647057e+02 6.4867039915392695e+02 -1.1994332775824771e+03
10 -7.5002177028330408e+00 1.3371970267938212e+02 1.7086029496424015e+02
11 -7.4112330774614770e+02 4.9496307880222747e+02 -2.7399350083367693e+02
12 9.4442081296446895e+02 5.5726294596568221e+02 -4.7445042822603352e+02
13 -2.9823453070251580e+03 -1.1243383556731744e+03 2.0393260589681713e+03
14 1.4690379110331942e+03 6.8718012562597205e+03 7.4104265907919626e+02
15 2.9352021540986340e+02 -6.8464019908249000e+01 -1.5697867591332192e+03
16 -1.1187452835505692e+03 -5.0942719099587237e+02 6.1184598184252911e+02
17 -1.7474509810876432e+03 -6.0457148035539185e+03 -1.6485264046696952e+03
18 4.4607104164218515e+02 3.4893057128796488e+02 -1.0683802675857635e+03
19 2.6846560299595676e+03 -1.9604404111237366e+03 7.5179155996129294e+00
20 3.1467440677843548e+01 -1.9394341540596807e+02 -1.5452870297451850e+02
21 -4.8572604737843960e+01 -5.2368368433832117e+01 5.2006926244007140e+01
22 -3.1057917866565361e+02 -3.6203364410569662e+02 -1.9818927476283253e+02
23 -3.2519516257159461e+02 1.7981634008567576e+03 -1.0689607287023916e+03
24 3.7024818762000746e+02 -1.0714406761271573e+03 -4.7575775136755749e+02
25 1.5037085122623180e+03 6.9844106766958621e+03 3.2093828527254896e+03
26 1.3948771623559989e+04 -1.2357848450183317e+04 -1.9266918517779788e+04
27 -2.3736463612225989e+03 1.7097162179598547e+03 9.9541308990791049e+02
28 8.2302550220349713e+03 -1.5285255401371217e+03 1.6767520845541083e+04
29 1.2644427071475491e+03 3.0966783186225307e+03 1.2562218506756633e+03
30 -6.1186918063631140e+02 3.2678985634373731e+02 3.1389427530946418e+03
31 3.6223572246865723e+02 -3.9937104153443983e+02 7.4861364047401173e+02
32 5.2799586554934969e+01 4.7896785990086791e+01 2.3701962771752182e+01
1 -1.8801881199148458e+04 -2.2952295535469352e+03 7.7538322152247383e+03
2 -4.1204309984197334e+03 3.9974180085520161e+03 4.3473920721632112e+03
3 -5.3203316436748594e+02 -2.0904013776411184e+03 -2.1889617008631431e+03
4 4.2748949639633173e+02 -9.0574308491181478e+02 -3.1452289507637914e+02
5 9.6209046948317446e+03 -8.2581113904264603e+03 -1.0446350545429854e+04
6 8.9357703719184319e+03 -2.1627075238994184e+03 -2.7910760895156991e+03
7 -1.6771483557857369e+04 1.6311574435610341e+04 2.9013646076183682e+03
8 4.9281165530365621e+02 -1.9418868071714874e+03 -1.6251488823913426e+03
9 -5.8575452704640873e+02 6.4867039915368377e+02 -1.1994332775825942e+03
10 -7.5002177028345614e+00 1.3371970267937689e+02 1.7086029496424061e+02
11 -7.4112330774615361e+02 4.9496307880222332e+02 -2.7399350083368324e+02
12 9.4442081296443791e+02 5.5726294596565708e+02 -4.7445042822601414e+02
13 -2.9823453070252062e+03 -1.1243383556731740e+03 2.0393260589681911e+03
14 1.4690379110332547e+03 6.8718012562597742e+03 7.4104265907921035e+02
15 2.9352021540988142e+02 -6.8464019908234192e+01 -1.5697867591334168e+03
16 -1.1187452835505010e+03 -5.0942719099583314e+02 6.1184598184253332e+02
17 -1.7474509810876184e+03 -6.0457148035538985e+03 -1.6485264046696857e+03
18 4.4607104164218839e+02 3.4893057128797358e+02 -1.0683802675857785e+03
19 2.6846560299595858e+03 -1.9604404111237598e+03 7.5179155996229490e+00
20 3.1467440677839100e+01 -1.9394341540596773e+02 -1.5452870297451892e+02
21 -4.8572604737843825e+01 -5.2368368433832586e+01 5.2006926244005250e+01
22 -3.1057917866565498e+02 -3.6203364410569316e+02 -1.9818927476283139e+02
23 -3.2519516257161484e+02 1.7981634008567814e+03 -1.0689607287024155e+03
24 3.7024818762006720e+02 -1.0714406761271687e+03 -4.7575775136767851e+02
25 1.5037085122622909e+03 6.9844106766958512e+03 3.2093828527254800e+03
26 1.3948771623560078e+04 -1.2357848450183492e+04 -1.9266918517779883e+04
27 -2.3736463612226107e+03 1.7097162179598649e+03 9.9541308990792004e+02
28 8.2302550220349567e+03 -1.5285255401371560e+03 1.6767520845541123e+04
29 1.2644427071474988e+03 3.0966783186225189e+03 1.2562218506756606e+03
30 -6.1186918063634471e+02 3.2678985634374203e+02 3.1389427530948551e+03
31 3.6223572246865859e+02 -3.9937104153443727e+02 7.4861364047401298e+02
32 5.2799586554932908e+01 4.7896785990086244e+01 2.3701962771751898e+01
...

66
unittest/force-styles/tests/atomic-pair-eim.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 21:02:07 202
epsilon: 1.0e-11
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 1e-11
prerequisites: ! |
pair eim
pre_commands: ! ""
@ -18,16 +18,31 @@ init_coul: 0
init_stress: ! |2-
3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01
init_forces: ! |2
1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00
2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01
3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00
4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00
5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00
6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00
7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00
8 -2.8632005169579426e+00 -1.6766282379761009e+01 -8.1471344951824900e+00
9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00
10 -4.8546946398502202e+00 -1.3790722326676514e+00 -1.3182700977635438e+01
11 -1.0981906235035666e+01 -5.1015254568696760e+00 -2.5796201204013713e+00
12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00
13 1.5877127067226078e+00 1.9219788099814936e+00 -1.1898492474856633e+01
14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01
15 -2.6043922776971544e+00 5.3413920818526606e+00 -1.0199039019525202e+01
16 9.7874817215382581e+00 -1.5640930463156417e+00 -6.6704345097904190e+00
17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00
18 -1.8781447727003574e+01 -6.6630071844661121e+00 -1.0192218659089560e+01
19 -8.3573166826006791e+00 -1.7180346896228524e+01 1.1259223718469038e+00
20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00
21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00
22 1.3536487384998078e-01 -1.8377174710391476e+01 -3.4375187701989057e-01
23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00
24 1.1702112629407399e+01 -2.4848776724901764e+00 8.8024800077902068e+00
25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00
26 -8.1949807620733015e+00 -4.8970960289285559e+00 7.5536629924560534e+00
27 -8.4464677543434741e-01 2.7187496116070875e+00 4.1344397017621617e+00
28 -8.6900542631052939e+00 4.9817111409224157e+00 2.1532978415328961e+00
@ -35,36 +50,36 @@ init_forces: ! |2
30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00
31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01
32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00
4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00
9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00
12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00
20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00
25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00
3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00
7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00
21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00
23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00
17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00
2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01
6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00
14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01
5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00
1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00
run_vdwl: 122.202735196696
run_coul: 0
run_stress: ! |2-
3.4380556379381511e+02 3.4108042955292865e+02 3.6400846317693936e+02 4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+01
run_forces: ! |2
1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00
2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01
3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00
4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00
5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00
6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00
7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00
8 -2.7659955642929752e+00 -1.3971135305951176e+01 -7.8342515967184339e+00
9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00
10 -3.3257144845831861e+00 -5.8510594418036477e-01 -9.2686733430468120e+00
11 -8.3892766023939860e+00 -3.0246878402629132e+00 -2.9027093347714379e+00
12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00
13 9.0226620749142450e-01 1.0044404705860035e+00 -9.4069063946105551e+00
14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01
15 -1.0208202060412843e+00 4.1422863614573080e+00 -9.0440067304128231e+00
16 4.0045475207907701e+00 -1.6120893712409301e-01 -4.7527492142657453e+00
17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00
18 -1.5811894747868804e+01 -5.7642264133192471e+00 -7.6690034686865598e+00
19 -6.9307071966841525e+00 -1.4663516993961514e+01 1.0223899016280067e+00
20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00
21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00
22 1.0600019847250368e+00 -1.5642060404695211e+01 -1.0267971561794753e+00
23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00
24 8.2900528878653095e+00 -2.5851699687669250e+00 7.4423513246948509e+00
25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00
26 -4.5801163729457857e+00 -1.3117973025687979e+00 1.8620718510196819e+00
27 -1.0168776045802588e+00 5.7619619612797357e-01 4.0239087026639924e+00
28 -9.5036762856329151e+00 4.7848406477520644e+00 2.8493906400405771e+00
@ -72,19 +87,4 @@ run_forces: ! |2
30 7.3706368544374035e-01 3.7909839787461745e+00 -2.0812605330187393e+00
31 2.5225616441946235e+00 -1.6842946688758833e+00 1.1333524346595516e+01
32 -8.4661754089193586e+00 1.4669428094812473e+00 2.6279654608994747e+00
4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00
9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00
12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00
20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00
25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00
3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00
7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00
21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00
23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00
17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00
2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01
6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00
14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01
5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00
1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00
...

6
unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 14:22:49 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

6
unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 14:23:15 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

93
unittest/force-styles/tests/atomic-pair-kim_lj.yaml Normal file
View File

@ -0,0 +1,93 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:03:08 202
epsilon: 5e-13
prerequisites: ! |
pair kim
pre_commands: ! |
variable units index real
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
velocity all scale 100.0
input_file: in.metal
pair_style: kim ex_model_Ar_P_LJ
pair_coeff: ! |
* * Ar Ar
extract: ! ""
natoms: 32
init_vdwl: 9544.77366960673
init_coul: 0
init_stress: ! |2-
4.2681474951103082e+04 4.1812800018462563e+04 3.9208217026719001e+04 2.5418499619653585e+03 -1.1544917751472767e+02 -1.1259648982312044e+03
init_forces: ! |2
1 3.8477182728760900e-01 5.5033627709562882e+02 1.3757773217357607e+02
2 -1.4260003867700962e+02 -5.7915652237933512e+02 3.5917154945930150e+02
3 -3.6202680960964864e+02 1.6691354770667963e+03 -4.4106992572585341e+02
4 1.4022082916544704e+02 -8.2480922394100233e+01 -3.5994323347253760e+02
5 6.4626015888652807e+02 1.2892505014253993e+03 1.9788559724131977e+02
6 3.3508194859885270e+02 1.8043402940560696e+02 -8.9565052985545947e+01
7 -5.8109091709591451e+02 7.7111791246321911e+02 -9.6947026564228068e+01
8 -5.5804483864727445e+02 -4.5631513549786138e+02 4.3037831826946314e+02
9 1.4088620580576497e+02 -3.9802962247519855e+02 -2.2625871587443422e+02
10 -3.8512756480431403e+02 -1.4164312739407205e+03 -9.4744808353760584e+02
11 -2.9088505088331590e+02 -3.6920957225056787e+02 3.3277781801686126e+02
12 3.3832844950696096e+02 -7.6889434933120060e+02 -4.8111513149869353e+01
13 -1.6932063231968840e+02 1.6943264107228578e+02 -3.6697135112878425e+02
14 4.6899110291986136e+02 -1.4554145736386951e+02 6.1215540556395183e+02
15 -2.4236270425276197e+02 2.4325275755740299e+02 -2.0624928206210888e+02
16 8.9413892644044279e+02 -7.5000156342548848e+02 3.1166788829036278e+02
17 3.7941156183711888e+02 1.0852893564649166e+03 -7.3395653864077786e+01
18 -1.3705615181743487e+03 -4.0919510297263815e+02 -6.1451354989631784e+02
19 -1.4558850310561052e+03 -8.3359318129036365e+02 2.9587350146047879e+02
20 1.7522825119880125e+02 1.4576365850454758e+02 -2.7885529748506332e+02
21 1.4183059210086590e+03 4.9872119838800330e+02 3.1829297474750547e+01
22 4.0903287222016701e+01 -5.9301693069673263e+02 -1.1490870247335245e+02
23 5.2199782475158827e+02 1.1603374432486414e+03 -6.6705844700018770e+02
24 1.2501859210183752e+03 8.9819327307267781e+02 7.3921389389236242e+02
25 5.4052323530822639e+02 -6.1259691032241301e+00 -3.8029510931201463e+02
26 -5.3254950892256170e+02 -1.4042444517351350e+03 1.1606884142403685e+03
27 4.2237055885890567e+02 -1.0399968681780302e+02 -2.3114465369390693e+01
28 2.8523045603098296e+01 5.0568023564496025e+02 6.2771096493568166e+02
29 5.5191390894188123e+02 9.7352626190907984e+02 -2.3122415095847735e+01
30 -3.0327485980861826e+02 -2.4995256045088931e+02 -7.3294648144296673e+02
31 -1.4519981131932030e+02 -9.6219346984929757e+02 6.2610179331203506e+02
32 -1.7547266233289331e+03 -6.1208925134474191e+02 -1.7225786789032620e+02
run_vdwl: 8142.86347823301
run_coul: 0
run_stress: ! |2-
3.6512836406529568e+04 3.5682959231644767e+04 3.4412688212733083e+04 5.6189168789619612e+02 -4.2481744530021876e+02 -2.7757612048066983e+02
run_forces: ! |2
1 3.8311178201527490e+01 3.7585505820468717e+02 1.9757405602027183e+02
2 -1.1844938311612088e+02 -4.8043072698138155e+02 2.6367640059751051e+02
3 1.6394272961661102e+01 5.1459709359786723e+02 -2.2410940390911816e+02
4 -1.2123576871167595e+01 5.7230471179062107e+01 -3.6755163706867410e+02
5 1.9019221167642178e+02 5.9188097374321762e+02 2.5937000791455858e+02
6 2.7749005927676541e+02 2.7070305503307389e+02 5.4435429295621752e+01
7 -2.3248100140275349e+02 4.8692460296490441e+02 -9.0300509228150020e+01
8 -4.6217800508481992e+02 -2.4728904225365955e+02 2.4932907579824641e+02
9 1.3410284012343629e+02 -4.5292826338971150e+02 -2.2837675291250582e+02
10 1.4530863161708237e+02 -6.1548549380597399e+02 -4.4351502319678036e+02
11 -1.9905554659594321e+02 -3.4355930770064487e+02 2.6024953200842936e+02
12 2.1297433997392667e+02 -3.1511715502482247e+02 -3.7424526203262970e-01
13 -1.9858682569721589e+02 6.2921524082363248e+01 -1.8923705324648364e+02
14 3.4936578580200324e+02 1.4705518493498701e+02 1.4681698599118570e+02
15 -2.0809244623647521e+02 8.8205393968163847e+01 -1.7752026872007139e+02
16 2.4667648947202227e+02 -4.3646506456558359e+02 1.9509665141012698e+02
17 2.2933295377749576e+02 6.4104261620752254e+02 -1.5109148422048989e+02
18 -5.3873169918198187e+02 -2.1414201422664937e+02 -2.2591007177963030e+02
19 -5.6749230460543004e+02 -2.3262620380132645e+02 1.4653470321239266e+02
20 1.8566973366457043e+02 1.9886588256575220e+02 -2.5638815554492624e+02
21 6.4315092325143962e+02 1.1769325522370647e+02 1.5604863509821035e+02
22 1.0456347574328095e+02 -3.8942876050459927e+02 -1.8071881199705481e+02
23 6.6909907479213516e+01 3.7541449768966930e+02 -4.8604534485921107e+02
24 3.2350923515305857e+02 4.3061844958850605e+02 3.4567879113227229e+02
25 2.9838327588701031e+02 1.1949893200293532e+02 -2.0664284065675889e+02
26 -1.1939442342364089e+02 -4.2106384870953508e+02 4.7864310208661647e+02
27 2.3139600604144570e+02 -1.9507445898605204e+02 -5.7759462960585992e+01
28 -1.5102708891629663e+02 3.2948188463592419e+02 4.0741095434709365e+02
29 1.7422582608172320e+02 4.1663882828588106e+02 8.1276076778305784e-01
30 -1.5395003064183584e+02 -1.7108751552799220e+02 -2.7454144789634552e+02
31 -1.2523565393832922e+02 -5.7496227934489946e+02 3.8415001989069390e+02
32 -7.8115916047207691e+02 -1.3496756908539183e+02 1.4255407887805275e+01
...

120
unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 20:40:34 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 1e-12
prerequisites: ! |
pair polymorphic
@ -20,73 +20,73 @@ init_coul: 0
init_stress: ! |2-
1.3377418322776046e+02 1.3013604387391047e+02 1.3325935858051224e+02 1.3759975178496845e+01 -5.1138734367336625e-01 -8.4676793711767679e+00
init_forces: ! |2
8 -2.2428945755373189e+00 -7.4033009258893054e+00 -3.3569122605412978e+00
11 -2.2492158743627382e+00 -5.3145999197784999e-01 -5.8021531673742044e-01
13 9.4024341587392729e-02 1.9430385765330092e+00 -2.7217771787755627e+00
18 -1.3683111266194363e+01 -4.0310939154243384e+00 -6.2567972447127955e+00
29 -3.2705040788228013e-01 1.1755074200588027e+01 -3.6942877850791345e-01
4 3.5920251384794515e+00 -4.8543560492093514e+00 -3.7098310564003221e+00
9 6.5278902431052910e-01 -4.1080503436516247e-01 -1.0739465989669055e+00
15 -1.6631012866658601e+00 5.5259707118640575e+00 -8.0378281678873051e+00
22 9.2028590714961545e-01 -1.1767883482997037e+01 -6.5352089706661676e-01
25 1.2100772285199820e+01 5.0819826435384030e+00 5.5995850889647503e-01
3 -3.3993960060133306e+00 5.7675320200190585e+00 -1.7749442267251097e+00
10 -7.6151995305441378e-01 -1.4898183719318012e+00 -3.5737578367712590e+00
16 3.5771820542441142e+00 -1.7610223782546945e+00 -1.5158002704977778e+00
21 2.5627124726293382e+00 2.6408685673275389e+00 2.9796448634533559e+00
26 -2.1607424352570717e+00 -3.9509308569028003e+00 4.1556311798004941e+00
7 -1.6524529987381311e+00 2.7289756091934927e+00 -2.1027161735874915e+00
12 3.6087174128798059e+00 -2.9258088984474795e-01 -1.8569680714945807e+00
17 2.8955979016474900e+00 2.1397954911122525e+00 1.3436060182985605e+00
30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00
2 -1.1774259881259390e+00 -7.3896307522828297e-01 1.9491558173232677e+00
19 -6.3293342539461976e+00 -8.1592946406166362e+00 1.6334019789853360e+00
24 9.8387195546733075e+00 2.0725630779782303e+00 8.7607267623043388e+00
27 1.0911673619729612e+00 8.6522540377444346e-01 5.7785580453669882e-01
6 -1.4997571913295353e+00 4.6207158121952879e-01 1.7915790651672241e+00
20 3.5440271077062615e+00 -2.1308387118890439e+00 1.2532128862707759e+00
31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01
5 -1.3985000009486332e+00 9.0401150178608247e-01 5.1497955825116704e-01
28 -9.3144848273222586e-02 1.0519539666581097e+00 -7.2011907825660215e-01
32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01
1 5.1104047916067052e-01 -2.1939944684027357e-01 8.4576032874873946e-02
2 -1.1774259881259390e+00 -7.3896307522828297e-01 1.9491558173232677e+00
3 -3.3993960060133306e+00 5.7675320200190585e+00 -1.7749442267251097e+00
4 3.5920251384794515e+00 -4.8543560492093514e+00 -3.7098310564003221e+00
5 -1.3985000009486332e+00 9.0401150178608247e-01 5.1497955825116704e-01
6 -1.4997571913295353e+00 4.6207158121952879e-01 1.7915790651672241e+00
7 -1.6524529987381311e+00 2.7289756091934927e+00 -2.1027161735874915e+00
8 -2.2428945755373189e+00 -7.4033009258893054e+00 -3.3569122605412978e+00
9 6.5278902431052910e-01 -4.1080503436516247e-01 -1.0739465989669055e+00
10 -7.6151995305441378e-01 -1.4898183719318012e+00 -3.5737578367712590e+00
11 -2.2492158743627382e+00 -5.3145999197784999e-01 -5.8021531673742044e-01
12 3.6087174128798059e+00 -2.9258088984474795e-01 -1.8569680714945807e+00
13 9.4024341587392729e-02 1.9430385765330092e+00 -2.7217771787755627e+00
14 1.6060668602637211e+00 -2.1413705272557282e+00 5.9289753074458167e+00
15 -1.6631012866658601e+00 5.5259707118640575e+00 -8.0378281678873051e+00
16 3.5771820542441142e+00 -1.7610223782546945e+00 -1.5158002704977778e+00
17 2.8955979016474900e+00 2.1397954911122525e+00 1.3436060182985605e+00
18 -1.3683111266194363e+01 -4.0310939154243384e+00 -6.2567972447127955e+00
19 -6.3293342539461976e+00 -8.1592946406166362e+00 1.6334019789853360e+00
20 3.5440271077062615e+00 -2.1308387118890439e+00 1.2532128862707759e+00
21 2.5627124726293382e+00 2.6408685673275389e+00 2.9796448634533559e+00
22 9.2028590714961545e-01 -1.1767883482997037e+01 -6.5352089706661676e-01
23 1.2947086210718493e+00 5.5113080947221302e+00 -1.4581873447345914e+00
24 9.8387195546733075e+00 2.0725630779782303e+00 8.7607267623043388e+00
25 1.2100772285199820e+01 5.0819826435384030e+00 5.5995850889647503e-01
26 -2.1607424352570717e+00 -3.9509308569028003e+00 4.1556311798004941e+00
27 1.0911673619729612e+00 8.6522540377444346e-01 5.7785580453669882e-01
28 -9.3144848273222586e-02 1.0519539666581097e+00 -7.2011907825660215e-01
29 -3.2705040788228013e-01 1.1755074200588027e+01 -3.6942877850791345e-01
30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00
31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01
32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01
run_vdwl: -114.579218859094
run_coul: 0
run_stress: ! |2-
1.2682783976501629e+02 1.2273466726841482e+02 1.2679647640259789e+02 1.2775833963287322e+01 -1.1864416554153783e+00 -7.7826768849259231e+00
run_forces: ! |2
8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00
11 -2.1929239154433446e+00 -5.3928826149999021e-01 -6.0654499237996318e-01
13 5.3833905841821170e-02 1.8745491522866751e+00 -2.6359286367580852e+00
18 -1.2358313574771616e+01 -3.6529012493973747e+00 -5.5079972779843223e+00
29 -5.1151379646253270e-01 1.0538375334834587e+01 -2.8672542718355953e-01
4 3.3538324650551039e+00 -4.4992140684738446e+00 -3.4606966129033019e+00
9 7.1590051950955458e-01 -4.2103946884691956e-01 -1.1456141506066282e+00
15 -1.4629310401742095e+00 5.0304022223617570e+00 -7.3851813747064234e+00
22 1.0896911108801459e+00 -1.0787930676808893e+01 -8.1418001542183371e-01
25 1.1168485829416628e+01 4.7097483866175471e+00 4.4664623989799684e-01
3 -3.1621474806768193e+00 5.2930284092497768e+00 -1.7015133774218951e+00
10 -7.0101615323216615e-01 -1.3515941554175164e+00 -3.3293577876623597e+00
16 3.2520318780195163e+00 -1.5996393571100542e+00 -1.5067493862673176e+00
21 2.4145324622622071e+00 2.5215587904387955e+00 2.8706167158401157e+00
26 -2.0718724043183725e+00 -3.5926178393787467e+00 3.8320270066646733e+00
7 -1.5987451653319409e+00 2.7413942248593166e+00 -2.1168147897998852e+00
12 3.5731246168602149e+00 -2.3462802672495844e-01 -1.8060184232978318e+00
17 2.8445091823292974e+00 2.0789765810758944e+00 1.3134516493575699e+00
30 -1.0980785799734369e+00 3.1399692933387495e+00 -3.0791049438024598e+00
2 -1.1289422736647199e+00 -8.0921577037559367e-01 1.8152658202464940e+00
19 -5.7274233665183294e+00 -7.3163054105423857e+00 1.5641743686962271e+00
24 8.5071019627289477e+00 1.8102333582834893e+00 7.9697162151700791e+00
27 1.1087347847647036e+00 7.6622506480526842e-01 5.3675592400142980e-01
6 -1.3876886373523303e+00 4.5387290626449639e-01 1.8317734815991413e+00
20 3.4092304692375435e+00 -2.0427196989538072e+00 1.1275332681388128e+00
31 7.4624042429388004e-01 -2.3900962747552450e+00 1.0373889218509238e+01
5 -1.3177311901465094e+00 8.5257263853703158e-01 5.0228895435624199e-01
28 -1.1362727186873163e-01 1.0342403636003235e+00 -6.9515254620422950e-01
32 -8.3353220233959657e+00 3.2428940106811888e-01 5.7637395907890621e-01
1 4.3104820933110216e-01 -2.6368885400461839e-01 6.0881198145076927e-02
2 -1.1289422736647199e+00 -8.0921577037559367e-01 1.8152658202464940e+00
3 -3.1621474806768193e+00 5.2930284092497768e+00 -1.7015133774218951e+00
4 3.3538324650551039e+00 -4.4992140684738446e+00 -3.4606966129033019e+00
5 -1.3177311901465094e+00 8.5257263853703158e-01 5.0228895435624199e-01
6 -1.3876886373523303e+00 4.5387290626449639e-01 1.8317734815991413e+00
7 -1.5987451653319409e+00 2.7413942248593166e+00 -2.1168147897998852e+00
8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00
9 7.1590051950955458e-01 -4.2103946884691956e-01 -1.1456141506066282e+00
10 -7.0101615323216615e-01 -1.3515941554175164e+00 -3.3293577876623597e+00
11 -2.1929239154433446e+00 -5.3928826149999021e-01 -6.0654499237996318e-01
12 3.5731246168602149e+00 -2.3462802672495844e-01 -1.8060184232978318e+00
13 5.3833905841821170e-02 1.8745491522866751e+00 -2.6359286367580852e+00
14 1.4992490201053872e+00 -1.8390091571631242e+00 5.6335813085637065e+00
15 -1.4629310401742095e+00 5.0304022223617570e+00 -7.3851813747064234e+00
16 3.2520318780195163e+00 -1.5996393571100542e+00 -1.5067493862673176e+00
17 2.8445091823292974e+00 2.0789765810758944e+00 1.3134516493575699e+00
18 -1.2358313574771616e+01 -3.6529012493973747e+00 -5.5079972779843223e+00
19 -5.7274233665183294e+00 -7.3163054105423857e+00 1.5641743686962271e+00
20 3.4092304692375435e+00 -2.0427196989538072e+00 1.1275332681388128e+00
21 2.4145324622622071e+00 2.5215587904387955e+00 2.8706167158401157e+00
22 1.0896911108801459e+00 -1.0787930676808893e+01 -8.1418001542183371e-01
23 1.2261863045347119e+00 5.2282462258487570e+00 -1.2811265120115127e+00
24 8.5071019627289477e+00 1.8102333582834893e+00 7.9697162151700791e+00
25 1.1168485829416628e+01 4.7097483866175471e+00 4.4664623989799684e-01
26 -2.0718724043183725e+00 -3.5926178393787467e+00 3.8320270066646733e+00
27 1.1087347847647036e+00 7.6622506480526842e-01 5.3675592400142980e-01
28 -1.1362727186873163e-01 1.0342403636003235e+00 -6.9515254620422950e-01
29 -5.1151379646253270e-01 1.0538375334834587e+01 -2.8672542718355953e-01
30 -1.0980785799734369e+00 3.1399692933387495e+00 -3.0791049438024598e+00
31 7.4624042429388004e-01 -2.3900962747552450e+00 1.0373889218509238e+01
32 -8.3353220233959657e+00 3.2428940106811888e-01 5.7637395907890621e-01
...

4
unittest/force-styles/tests/atomic-pair-table_bitmap.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:53:15 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-13
prerequisites: ! |
pair table

4
unittest/force-styles/tests/atomic-pair-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:46:19 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-13
prerequisites: ! |
pair table

4
unittest/force-styles/tests/atomic-pair-table_lookup.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:45:40 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-13
prerequisites: ! |
pair table

4
unittest/force-styles/tests/atomic-pair-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:47:29 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-13
prerequisites: ! |
pair table

76
unittest/force-styles/tests/bond-class2.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 1e-13
prerequisites: ! |
atom full
@ -23,66 +23,66 @@ init_energy: 26.4298596421327
init_stress: ! |-
-3.0141734112468595e+02 -3.1150388091129679e+02 -2.6058470202224748e+02 -1.9292943555936553e+01 -1.4107089561246062e+00 1.2759470887440076e+01
init_forces: ! |2
21 7.1042357682646404e+00 1.1134804697492651e+01 -3.8368402885663073e+01
22 1.9200692242554261e+01 4.6531060525874279e+00 3.0123746382612186e+01
23 -2.6304928010818902e+01 -1.5787910750080078e+01 8.2446565030508907e+00
19 2.7924176309592106e+01 1.7864374209535594e+01 3.3829318447430467e+01
18 -6.8243320112081278e+00 4.5837440084223076e+00 -4.8061490502468466e+01
20 -2.1099844298383978e+01 -2.2448118217957902e+01 1.4232172055038001e+01
28 2.1551008635816927e+01 -9.2616399704789991e+00 1.4581621559271095e+01
1 1.3738123124403696e+01 -1.2372959781617972e+01 -4.1195181594784785e+01
2 -2.4793732733641569e+01 -2.0403328205609661e+01 2.9181516921770921e+01
3 7.8193691709543742e+01 -3.6596608366065141e+01 -4.8323005748617874e+01
4 5.9502197247616113e+00 -1.6680826308132446e+00 4.2218335642085876e+00
5 -1.6158453067593426e+00 -2.4831170760984631e+00 8.2507138342254258e+00
6 -8.1174741545190599e+01 8.1076516681367011e+01 3.8793650376973197e+01
7 -8.7231319177681635e-02 4.4743601081267120e-01 2.2322556715451980e+00
8 1.7727792025598848e+01 -4.9060964866335288e+00 3.0054710141579413e+01
9 -5.4384717483109544e+00 -5.8575677401837627e+00 -2.4067122128118815e+01
10 8.1188263973809995e+01 -6.1075218904782398e+00 2.8418048943082294e+01
11 -4.6385122980445714e-01 -1.1490005546317998e+00 -1.8852784469117345e+00
12 -3.7815067902031942e+01 -3.7768774735713166e+01 2.5928451502802925e+01
13 -1.3250683645615497e+01 5.2418335903084801e+00 2.4904753378273239e-01
14 3.5661540054267613e+00 -7.2566505558946637e-01 9.2481860419315911e+00
3 7.8193691709543742e+01 -3.6596608366065141e+01 -4.8323005748617874e+01
6 -8.1174741545190599e+01 8.1076516681367011e+01 3.8793650376973197e+01
7 -8.7231319177681635e-02 4.4743601081267120e-01 2.2322556715451980e+00
15 3.0625241186147151e-01 -1.1767634638580507e+01 -4.1935682904441007e+00
8 1.7727792025598848e+01 -4.9060964866335288e+00 3.0054710141579413e+01
9 -5.4384717483109544e+00 -5.8575677401837627e+00 -2.4067122128118815e+01
16 -4.2216718511275438e+01 5.9354313862666594e+01 -4.0503014976237310e+01
17 6.1858469664013427e+00 -4.3137429831398029e+00 -1.6411243346787664e+01
5 -1.6158453067593426e+00 -2.4831170760984631e+00 8.2507138342254258e+00
13 -1.3250683645615497e+01 5.2418335903084801e+00 2.4904753378273239e-01
2 -2.4793732733641569e+01 -2.0403328205609661e+01 2.9181516921770921e+01
1 1.3738123124403696e+01 -1.2372959781617972e+01 -4.1195181594784785e+01
27 2.2674229580362422e+00 3.6953663496240573e+01 -8.8003614900515856e+00
29 -2.3818431593853170e+01 -2.7692023525761574e+01 -5.7812600692195097e+00
18 -6.8243320112081278e+00 4.5837440084223076e+00 -4.8061490502468466e+01
19 2.7924176309592106e+01 1.7864374209535594e+01 3.3829318447430467e+01
20 -2.1099844298383978e+01 -2.2448118217957902e+01 1.4232172055038001e+01
21 7.1042357682646404e+00 1.1134804697492651e+01 -3.8368402885663073e+01
22 1.9200692242554261e+01 4.6531060525874279e+00 3.0123746382612186e+01
23 -2.6304928010818902e+01 -1.5787910750080078e+01 8.2446565030508907e+00
24 -1.3172636156350135e+01 3.1394962897312048e+01 -2.2650917497159423e+01
25 2.9082917709582546e+01 -4.6819283224527286e+00 2.4449463036092890e+01
26 -1.5910281553232410e+01 -2.6713034574859321e+01 -1.7985455389334679e+00
27 2.2674229580362422e+00 3.6953663496240573e+01 -8.8003614900515856e+00
28 2.1551008635816927e+01 -9.2616399704789991e+00 1.4581621559271095e+01
29 -2.3818431593853170e+01 -2.7692023525761574e+01 -5.7812600692195097e+00
run_energy: 11.0473171333048
run_stress: ! |-
-1.4852712504356052e+02 -1.9983434269203804e+02 -1.6958399346360650e+02 2.4915064894614105e+01 2.6429352567045122e+01 1.1402862872836554e+01
run_forces: ! |2
21 -1.2939143040659487e+00 -1.6310318578056515e-01 -2.9670329043561345e+00
22 1.8698597825995587e+00 4.9273673214457669e-01 2.8002381199733750e+00
23 -5.7594547853361000e-01 -3.2963354636401154e-01 1.6679478438275974e-01
19 3.7030996483351912e+00 2.4471642173460157e+00 4.3118693019952339e+00
18 1.2970338177081336e+01 1.5269368987959455e+01 -1.4709441761879583e+01
20 -1.6673437825416528e+01 -1.7716533205305470e+01 1.0397572459884350e+01
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9 -9.1772746647337811e-01 -9.6069468430258709e-01 -4.0536371195689593e+00
16 -3.1141292673296054e+01 4.4882099933939173e+01 -2.8367658133311600e+01
17 5.2309713463802394e+00 -3.6149016132166203e+00 -1.4475056806593008e+01
5 1.2479840534608451e+00 1.7133652758827786e+00 -5.8796845220898595e+00
13 -1.2723199064464621e+01 4.6042668036810674e+00 2.8681948350869607e-01
2 -7.2376429946058520e+00 -6.1508458361605616e+00 8.1367348066584384e+00
1 -3.5631641703490464e+00 -2.6651736992487173e+01 -2.0238295956108619e+01
27 2.3146874422269574e+00 3.3337796720029980e+00 4.6938982241463839e-01
29 -2.7152089776762964e+00 -3.1676403221193179e+00 -7.3389988406386997e-01
18 1.2970338177081336e+01 1.5269368987959455e+01 -1.4709441761879583e+01
19 3.7030996483351912e+00 2.4471642173460157e+00 4.3118693019952339e+00
20 -1.6673437825416528e+01 -1.7716533205305470e+01 1.0397572459884350e+01
21 -1.2939143040659487e+00 -1.6310318578056515e-01 -2.9670329043561345e+00
22 1.8698597825995587e+00 4.9273673214457669e-01 2.8002381199733750e+00
23 -5.7594547853361000e-01 -3.2963354636401154e-01 1.6679478438275974e-01
24 4.1876740324734651e+00 -5.2749970947748643e+00 5.3300662359604090e+00
25 -6.8200185358534435e+00 8.9526747058374445e-01 -5.7340586378034830e+00
26 2.6323445033799779e+00 4.3797296241911194e+00 4.0399240184307428e-01
27 2.3146874422269574e+00 3.3337796720029980e+00 4.6938982241463839e-01
28 4.0052153544933905e-01 -1.6613934988368023e-01 2.6451006164923158e-01
29 -2.7152089776762964e+00 -3.1676403221193179e+00 -7.3389988406386997e-01
...

78
unittest/force-styles/tests/bond-gromos.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! |
kappa 1
r0 1
@ -24,66 +24,66 @@ init_energy: 33.7093041764133
init_stress: ! |-
-4.9434621198085694e+02 -8.4488926562658799e+02 -5.9511281447935380e+02 4.2664504799973329e+01 1.0460761950422788e+02 -3.0526296320246485e+02
init_forces: ! |2
21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01
22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01
23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00
19 5.2198656802002972e+01 3.3393870888352190e+01 6.3237137737040911e+01
18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01
20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00
28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00
1 -7.3813645861012702e+01 -3.0183926266607045e+02 -1.6793945612930409e+02
2 -3.8756027458438091e+01 -3.1893219011238056e+01 4.5614739952588032e+01
3 2.9123301745445883e+02 1.4707574246206141e+02 -5.7348564668692788e+01
4 2.4306031541739500e+01 -6.8139448481289309e+00 1.7245753017925672e+01
5 -5.9736431865662398e+00 -9.1798734328292184e+00 3.0502189952190211e+01
6 -2.6711242668976513e+02 2.5580853110777204e+02 5.7705301727499460e+01
7 -9.6018090540456513e-01 4.9250603799493691e+00 2.4571097766306973e+01
8 8.8330161212295181e+01 -8.3611681294281837e+01 2.9688059678547468e+01
9 2.9565819564033080e+00 3.1844201625973407e+00 1.3083899727648706e+01
10 6.2118678044585693e+01 -3.3367367396929183e+01 8.4522012862083628e+01
11 -1.7818228817372153e+00 -4.4137329984761839e+00 -7.2420467152139683e+00
12 1.5224938845640866e+01 6.1282959366358938e+00 -4.9676085232497265e+00
13 -5.6680879257268451e+01 2.2422370404811520e+01 1.0653211237391849e+00
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6 -2.6711242668976513e+02 2.5580853110777204e+02 5.7705301727499460e+01
7 -9.6018090540456513e-01 4.9250603799493691e+00 2.4571097766306973e+01
15 1.2940687866756468e+00 -4.9724110207753718e+01 -1.7719912135455040e+01
8 8.8330161212295181e+01 -8.3611681294281837e+01 2.9688059678547468e+01
9 2.9565819564033080e+00 3.1844201625973407e+00 1.3083899727648706e+01
16 -1.3092666946019418e+02 1.3712561750638866e+02 1.1374268152198681e+02
17 7.5734050702862135e+01 -5.2813661828152831e+01 -2.0092477917307502e+02
5 -5.9736431865662398e+00 -9.1798734328292184e+00 3.0502189952190211e+01
13 -5.6680879257268451e+01 2.2422370404811520e+01 1.0653211237391849e+00
2 -3.8756027458438091e+01 -3.1893219011238056e+01 4.5614739952588032e+01
1 -7.3813645861012702e+01 -3.0183926266607045e+02 -1.6793945612930409e+02
27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00
29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00
18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01
19 5.2198656802002972e+01 3.3393870888352190e+01 6.3237137737040911e+01
20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00
21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01
22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01
23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00
24 -2.7173897863485422e+01 1.4173322191902688e+01 -2.6719617648889162e+01
25 3.2499389934583398e+01 -5.2319308439615719e+00 2.7321627108938777e+01
26 -5.3254920710979778e+00 -8.9413913479411171e+00 -6.0200946004961675e-01
27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00
28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00
29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00
run_energy: 13.1412074484263
run_stress: ! |-
-1.7712817307543553e+01 9.9186570536460863e+01 -6.3071147544166974e+00 1.4368089067985522e+02 -5.7606550682183347e+01 1.7616664326524693e+02
run_forces: ! |2
21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01
22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01
23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00
19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01
18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01
20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00
28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01
1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01
2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01
3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01
4 3.2220343473495070e+01 -7.1247780002486332e+00 2.1731536625773387e+01
5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01
6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01
7 -8.3949405309403051e+00 2.6280971485228651e+01 1.0903590830506668e+02
8 -1.2716234804514738e+02 1.0821158623332619e+02 -8.6908797762784417e+01
9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01
10 -1.3241772755205346e+01 4.4240282053918648e+01 -5.7649112996825494e+01
11 7.8455687422309293e+00 1.7885926170222699e+01 3.0155850164259085e+01
12 -4.6654648606411833e+01 -4.0116895201730856e+01 2.2679926982676456e+01
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14 -5.6628883708684112e+00 9.8274362882734767e-01 -1.4665176688583914e+01
3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01
6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01
7 -8.3949405309403051e+00 2.6280971485228651e+01 1.0903590830506668e+02
15 -1.1971963532211141e+00 2.5586651427126576e+01 9.6559136667047980e+00
8 -1.2716234804514738e+02 1.0821158623332619e+02 -8.6908797762784417e+01
9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01
16 6.4628431973822643e+01 -5.3166692485369012e+01 -1.3648600470560012e+02
17 -5.4692457715367922e+01 3.7446218114779235e+01 1.5336038102607316e+02
5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01
13 2.8570434558709564e+01 -1.0627517074801393e+01 -4.4951531693236912e-01
2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01
1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01
27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00
29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00
18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01
19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01
20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00
21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01
22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01
23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00
24 2.9449876229838878e+01 -2.1491535239090361e+01 3.1513526914075225e+01
25 -3.9014446040695326e+01 5.4402718063693252e+00 -3.2922267227318770e+01
26 9.5645698108564474e+00 1.6051263432721036e+01 1.4087403132435443e+00
27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00
28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01
29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00
...

78
unittest/force-styles/tests/bond-harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! |
kappa 1
r0 1
@ -24,66 +24,66 @@ init_energy: 4.78937402460125
init_stress: ! |-
-7.8339576416581650e+01 -1.1712828041794818e+02 -9.5949529209186267e+01 -7.1916460767231181e+00 8.3588128261115031e+00 -4.3565947473672914e+01
init_forces: ! |2
21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00
22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00
23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01
19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01
18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01
20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00
28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01
2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01
3 3.2179063381273927e+01 2.7678516114804015e+01 -6.9925499819535162e+00
4 4.9515988613836521e+00 -1.3881295880648545e+00 3.5132864392371754e+00
5 -1.2535323383072501e+00 -1.9263400658909466e+00 6.4006972462376623e+00
6 -3.1162678242357686e+01 2.9093203520848988e+01 1.9628673689480447e+00
7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00
8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00
9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00
10 6.1553322543113023e+00 -2.2433216433517429e+00 1.0077919615506113e+01
11 -3.6965429185303017e-01 -9.1566640135935162e-01 -1.5024241059632979e+00
12 5.3354247763252225e+00 3.4693872991926265e+00 -2.5769463436217106e+00
13 -1.1391739280608117e+01 4.5064543996480326e+00 2.1410854331807169e-01
14 3.0021293944569267e+00 -6.1089352579843248e-01 7.7854885458225027e+00
3 3.2179063381273927e+01 2.7678516114804015e+01 -6.9925499819535162e+00
6 -3.1162678242357686e+01 2.9093203520848988e+01 1.9628673689480447e+00
7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00
15 2.6101748011558590e-01 -1.0029499267005084e+01 -3.5741583918022086e+00
8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00
9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00
16 -1.8652324245822157e+01 1.7955465494587671e+01 2.4259133427839036e+01
17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01
5 -1.2535323383072501e+00 -1.9263400658909466e+00 6.4006972462376623e+00
13 -1.1391739280608117e+01 4.5064543996480326e+00 2.1410854331807169e-01
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1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01
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29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01
19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01
20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00
21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00
22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00
23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01
24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00
25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00
26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01
27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00
28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
run_energy: 2.83684860023705
run_stress: ! |-
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...

78
unittest/force-styles/tests/bond-harmonic_shift.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 350.0 1.3 0.3
4 650.0 1.2 0.2
5 450.0 1.0 0.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: -9395.51998238922
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...

78
unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 350.0 1.3 0.3
4 650.0 1.2 0.2
5 450.0 1.0 0.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 0
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...

78
unittest/force-styles/tests/bond-hybrid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -16,73 +16,73 @@ bond_coeff: ! |
3 morse 7000.0 0.2 1.3
4 harmonic 650.0 1.2
5 harmonic 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 4.63957309438403
init_stress: ! |-
-9.1714487491693831e+01 -1.1475291850911708e+02 -9.7902687629822026e+01 3.3666145598018780e+00 2.9841452462201108e+00 -4.0641761740546514e+01
init_forces: ! |2
21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00
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23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01
19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01
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3 2.5940715940638306e+01 2.0455023666793618e+01 -1.8574982949978697e+01
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8 1.0320499082644886e+01 -1.0525382148347132e+01 1.9772307403428178e+00
9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00
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8 1.0320499082644886e+01 -1.0525382148347132e+01 1.9772307403428178e+00
9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00
16 -1.8652324245822157e+01 1.7955465494587671e+01 2.4259133427839036e+01
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5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01
13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01
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20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00
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22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00
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28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
run_energy: 2.72020085611266
run_stress: ! |-
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run_forces: ! |2
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20 -1.1928314489688196e+01 -1.2697704971964857e+01 7.5493128929733198e+00
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11 2.3367507948564419e+00 5.7238486963636017e+00 9.4103181737417483e+00
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13 -6.7989870669322876e+00 2.5666290999906285e+00 9.8525201687339442e-02
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1 -5.7620229711696869e+00 -2.5260491623504663e+01 -1.5223222805378031e+01
27 2.5775039024618946e+00 -2.8811820695598049e+00 2.1511068222696847e+00
29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01
18 1.2483325913879641e+01 1.3063074718773587e+01 -6.8971702953266796e+00
19 -5.5501142419144456e-01 -3.6536974680872897e-01 -6.5214259764664040e-01
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29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01
...

78
unittest/force-styles/tests/bond-mm3.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:12:59 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 4.24726500827314
init_stress: ! |-
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init_forces: ! |2
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29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00
run_energy: 2.7840031733222
run_stress: ! |-
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run_forces: ! |2
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5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01
13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01
2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00
1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01
27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00
29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01
18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00
19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02
20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00
21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00
22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00
23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00
24 5.1418191798260491e+00 -9.7969476502364596e+00 7.8173689980005641e+00
25 -1.0143244857709243e+01 1.4027589023443698e+00 -8.5540823785769291e+00
26 5.0014256778831943e+00 8.3941887478920894e+00 7.3671338057636482e-01
27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00
28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00
29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01
...

78
unittest/force-styles/tests/bond-morse.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 7000.0 0.2 1.3
4 7500.0 0.4 1.2
5 7000.0 0.3 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! |
r0 1
natoms: 29
@ -23,66 +23,66 @@ init_energy: 5.60715454070921
init_stress: ! |-
-1.1365471352755087e+02 -1.3117272554114714e+02 -1.4763909124402684e+02 4.5922194837084724e+00 1.3188910497152156e+01 -4.9709355153349769e+01
init_forces: ! |2
21 -2.1292522778401484e+00 8.3681902993574631e-01 -1.0456543554470633e+01
22 5.9096952509299348e+00 1.4321587156167632e+00 9.2716532658646909e+00
23 -3.7804429730897864e+00 -2.2689777455525095e+00 1.1848902886059425e+00
19 1.7449104703805535e+01 1.1162991258691960e+01 2.1139077231969274e+01
18 -1.2561303666996233e+01 -5.9628611559046174e+00 -2.4435974798743782e+01
20 -4.8878010368093019e+00 -5.2001301027873428e+00 3.2968975667745082e+00
28 -1.2392285181626443e+00 5.3256386141007839e-01 -8.3847404001650405e-01
1 1.0808126277859049e+00 -2.4833417929034365e+01 -2.8458697758252427e+01
2 -1.3090999877896955e+01 -1.0772882402088289e+01 1.5407733823855041e+01
3 3.0456205073524366e+01 1.5809915985625832e+01 -2.1598944037856057e+01
4 8.8713463313619556e+00 -2.4869902981383678e+00 6.2944478412455851e+00
5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01
6 -3.3438238480111224e+01 3.1304807931964429e+01 2.8749236595464831e+00
7 -3.0585877487086727e-01 1.5688428352380774e+00 7.8269478363230354e+00
8 1.0021319252154896e+01 -1.0847617181403265e+01 6.5325631298484199e-01
9 1.0426151928866081e+00 1.1229605304421777e+00 4.6139335352118538e+00
10 9.1471753211686533e+00 -3.6683071593134176e+00 1.2852548988418468e+01
11 -6.6627555421674023e-01 -1.6504235240582910e+00 -2.7080125293588715e+00
12 1.1001196263293442e+01 7.6447730080941589e+00 -5.6225811750320291e+00
13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01
14 5.3700342562960186e+00 -1.0927307685485257e+00 1.3926228586369799e+01
3 3.0456205073524366e+01 1.5809915985625832e+01 -2.1598944037856057e+01
6 -3.3438238480111224e+01 3.1304807931964429e+01 2.8749236595464831e+00
7 -3.0585877487086727e-01 1.5688428352380774e+00 7.8269478363230354e+00
15 4.6609400189370959e-01 -1.7909488085925670e+01 -6.3823073745841539e+00
8 1.0021319252154896e+01 -1.0847617181403265e+01 6.5325631298484199e-01
9 1.0426151928866081e+00 1.1229605304421777e+00 4.6139335352118538e+00
16 -3.0404842380534426e+01 2.7321823844657757e+01 4.9470802433074290e+01
17 2.3034909315366320e+01 -1.6063552649481462e+01 -6.1112326945518511e+01
5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01
13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01
2 -1.3090999877896955e+01 -1.0772882402088289e+01 1.5407733823855041e+01
1 1.0808126277859049e+00 -2.4833417929034365e+01 -2.8458697758252427e+01
27 9.3440280239221600e+00 8.8903193246933316e+00 2.8056881098030990e+00
29 -8.1047995057595159e+00 -9.4228831861034106e+00 -1.9672140697865950e+00
18 -1.2561303666996233e+01 -5.9628611559046174e+00 -2.4435974798743782e+01
19 1.7449104703805535e+01 1.1162991258691960e+01 2.1139077231969274e+01
20 -4.8878010368093019e+00 -5.2001301027873428e+00 3.2968975667745082e+00
21 -2.1292522778401484e+00 8.3681902993574631e-01 -1.0456543554470633e+01
22 5.9096952509299348e+00 1.4321587156167632e+00 9.2716532658646909e+00
23 -3.7804429730897864e+00 -2.2689777455525095e+00 1.1848902886059425e+00
24 -9.2661563457622229e+00 4.9020582513564221e+00 -9.1385479515926846e+00
25 1.1119638105723428e+01 -1.7901006048460335e+00 9.3480710414084971e+00
26 -1.8534817599612055e+00 -3.1119576465103886e+00 -2.0952308981581247e-01
27 9.3440280239221600e+00 8.8903193246933316e+00 2.8056881098030990e+00
28 -1.2392285181626443e+00 5.3256386141007839e-01 -8.3847404001650405e-01
29 -8.1047995057595159e+00 -9.4228831861034106e+00 -1.9672140697865950e+00
run_energy: 2.93512285189547
run_stress: ! |-
-3.1267924237437434e+01 -7.7178064407406936e+01 -7.4572643231772119e+01 1.3014493603880005e+01 2.0921266501526119e+01 -1.3402544258943628e+01
run_forces: ! |2
21 -2.4258823844294564e+00 -2.3049533124775818e+00 5.9876217328634826e+00
22 -2.9133830811925550e+00 -7.5905907922828242e-01 -4.4082871396010610e+00
23 5.3392654656220113e+00 3.0640123917058641e+00 -1.5793345932624214e+00
19 -4.4086320218577528e+00 -2.9041876446945807e+00 -5.1723085521178698e+00
18 1.7957969728657570e+01 1.7322107185310820e+01 -3.3780033338614492e+00
20 -1.3549337706799816e+01 -1.4417919540616237e+01 8.5503118859793190e+00
28 -4.0752072342618000e+00 1.7169408304671268e+00 -2.6991936440855149e+00
1 -7.9782897331594516e+00 -2.7635492249481491e+01 -1.3185584565747471e+01
2 -2.0523781926098521e+00 -1.7443657459368178e+00 2.3077543476068776e+00
3 2.1730756816916443e+01 8.7795470509783868e+00 -1.8197697574427512e+00
4 7.0664804632073395e+00 -1.8424346114624681e+00 5.0573486784908388e+00
5 1.1477030718746297e+00 1.7412871497471325e+00 -5.6863495147956025e+00
6 -2.0392267920708051e+01 1.7186577883679512e+01 -1.0144536450282487e+01
7 -1.0505961556650811e+00 4.7766846328594976e+00 2.2422433551783566e+01
8 2.9453615500167256e+00 -2.1119950390766897e+00 2.1326154124333536e+00
9 -3.2924743415825569e-01 -3.4422903876528793e-01 -1.4529178750978800e+00
10 9.4915657011755776e+00 -1.1508588857399364e+01 -3.2964294453993653e-01
11 2.4068795295812935e+00 5.8756512305229496e+00 9.6725936037311033e+00
12 -2.3892652603353697e+00 -5.1165179952683895e+00 -5.7890543146688884e+00
13 -6.9084170863190266e+00 2.6061306737033436e+00 1.0100429670491046e-01
14 3.8845330174617585e+00 -6.3211029927418838e-01 9.9722691728496251e+00
3 2.1730756816916443e+01 8.7795470509783868e+00 -1.8197697574427512e+00
6 -2.0392267920708051e+01 1.7186577883679512e+01 -1.0144536450282487e+01
7 -1.0505961556650811e+00 4.7766846328594976e+00 2.2422433551783566e+01
15 9.4902474816440249e-02 -1.9112306616715593e+00 -7.2587167172707878e-01
8 2.9453615500167256e+00 -2.1119950390766897e+00 2.1326154124333536e+00
9 -3.2924743415825569e-01 -3.4422903876528793e-01 -1.4529178750978800e+00
16 -8.3030755036620096e+00 1.2330023321044887e+01 -1.0824196111117136e+01
17 6.3535466156689069e-01 -4.4893744419945164e-01 -1.7080958581810448e+00
5 1.1477030718746297e+00 1.7412871497471325e+00 -5.6863495147956025e+00
13 -6.9084170863190266e+00 2.6061306737033436e+00 1.0100429670491046e-01
2 -2.0523781926098521e+00 -1.7443657459368178e+00 2.3077543476068776e+00
1 -7.9782897331594516e+00 -2.7635492249481491e+01 -1.3185584565747471e+01
27 8.3432986828220290e-01 -5.5321449653710282e+00 1.8334651187311577e+00
29 3.2408773659795971e+00 3.8152041349039014e+00 8.6572852535435707e-01
18 1.7957969728657570e+01 1.7322107185310820e+01 -3.3780033338614492e+00
19 -4.4086320218577528e+00 -2.9041876446945807e+00 -5.1723085521178698e+00
20 -1.3549337706799816e+01 -1.4417919540616237e+01 8.5503118859793190e+00
21 -2.4258823844294564e+00 -2.3049533124775818e+00 5.9876217328634826e+00
22 -2.9133830811925550e+00 -7.5905907922828242e-01 -4.4082871396010610e+00
23 5.3392654656220113e+00 3.0640123917058641e+00 -1.5793345932624214e+00
24 8.1687687509411617e+00 -1.2535294430952119e+01 1.1259156626988446e+01
25 -1.4447730301886924e+01 2.0000528212963182e+00 -1.2185178183672727e+01
26 6.2789615509457635e+00 1.0535241609655801e+01 9.2602155668428099e-01
27 8.3432986828220290e-01 -5.5321449653710282e+00 1.8334651187311577e+00
28 -4.0752072342618000e+00 1.7169408304671268e+00 -2.6991936440855149e+00
29 3.2408773659795971e+00 3.8152041349039014e+00 8.6572852535435707e-01
...

78
unittest/force-styles/tests/bond-nonlinear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 350.0 1.3 2.0
4 650.0 1.2 1.4
5 450.0 1.0 1.1
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 1.94517280328209
init_stress: ! |-
-4.6285156743941478e+01 -4.7612744010814460e+01 -5.4259238719546723e+01 -6.1403939411158568e+00 1.2501743297533752e-01 -1.4681360384097960e+01
init_forces: ! |2
21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00
22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00
23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01
19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01
18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01
20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00
28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01
1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01
2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00
3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00
4 2.5266037282126805e+00 -7.0830725400622274e-01 1.7926901722356485e+00
5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00
6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00
7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00
8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00
9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00
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11 -1.8860085646093602e-01 -4.6718101570842419e-01 -7.6654993435026531e-01
12 3.0582246711403358e+00 2.0893893741385194e+00 -1.5360165142638822e+00
13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01
14 1.5320026234856354e+00 -3.1174222067896146e-01 3.9729762812155718e+00
3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00
6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00
7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00
15 1.3321501208544259e-01 -5.1187371262390782e+00 -1.8241366560905146e+00
8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00
9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00
16 -8.8106920783940001e+00 8.0783146433448412e+00 1.3514730527506519e+01
17 6.4810972875689732e+00 -4.5196378279564353e+00 -1.7194551581733872e+01
5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00
13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01
2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00
1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01
27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00
29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00
18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01
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20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00
21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00
22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00
23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01
24 -5.5046199478770506e+00 2.9019939185041252e+00 -5.4248170427562510e+00
25 6.6002005697899735e+00 -1.0625366509009690e+00 5.5486647341682938e+00
26 -1.0955806219129229e+00 -1.8394572676031560e+00 -1.2384769141204263e-01
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28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01
29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00
run_energy: 1.60221401500865
run_stress: ! |-
-1.7894426220952084e+01 -3.3728250509849055e+01 -3.8856295043767098e+01 2.1722529991079709e+00 1.5291493328513566e+01 -7.9128722449235616e+00
run_forces: ! |2
21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00
22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00
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19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01
18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00
20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00
28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00
1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00
2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00
3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00
4 3.2276528980611054e+00 -8.5686664815065283e-01 2.3359777219616156e+00
5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00
6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00
7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00
8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00
9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01
10 2.9840060497075021e+00 -4.1864303564181435e+00 7.3344758722653447e-01
11 6.9255892538096775e-01 1.7075497758508813e+00 2.7996396044598453e+00
12 1.9073891668891783e+00 1.0748897639146415e-01 -3.7162239795987126e+00
13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02
14 2.2090020317687751e+00 -3.6613866307767151e-01 5.7018509483836928e+00
3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00
6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00
7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00
15 1.4966247043008624e-01 -3.1239358334207394e+00 -1.1807007085230758e+00
8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00
9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01
16 -6.7129019584804128e+00 6.9945739259779200e+00 6.4703764445552885e+00
17 4.0329472112815230e+00 -2.8609500094296401e+00 -1.0779902261441602e+01
5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00
13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02
2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00
1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00
27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00
29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01
18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00
19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01
20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00
21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00
22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00
23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01
24 3.6571748459721380e+00 -7.9956268669134918e+00 5.9537747107205519e+00
25 -7.7800809120053129e+00 1.0752896813936306e+00 -6.5608657570067059e+00
26 4.1229060660331749e+00 6.9203371855198617e+00 6.0709104628615407e-01
27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00
28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00
29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01
...

78
unittest/force-styles/tests/bond-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:48:30 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 ${input_dir}/bond_table.txt harmonic_3
4 ${input_dir}/bond_table.txt harmonic_4
5 ${input_dir}/bond_table.txt harmonic_5
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 4.83475893645922
init_stress: ! |-
-7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01
init_forces: ! |2
21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00
22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00
23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01
19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01
18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01
20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01
1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00
4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00
5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00
6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00
7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00
8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00
9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00
10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01
11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00
12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00
13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01
14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00
3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00
6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00
7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00
15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00
8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00
9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00
16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01
17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01
5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00
13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01
2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01
19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01
20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00
22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00
23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01
24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00
25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00
26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01
27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00
28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
run_energy: 2.86713114422879
run_stress: ! |-
-3.8845087273852101e+01 -8.1129831334567086e+01 -7.2148686127809341e+01 6.0616019784099509e+00 1.8209147944267695e+01 -1.9550003899165137e+01
run_forces: ! |2
21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00
22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00
23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00
19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01
18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00
20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00
28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00
1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01
2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00
3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00
4 6.5221791595538914e+00 -1.6768327218219701e+00 4.6889272682175376e+00
5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01
6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00
7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01
8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00
9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01
10 7.8293718314629892e+00 -8.8088917119364698e+00 2.0632944300248117e+00
11 1.4289449452623866e+00 3.5030228307399689e+00 5.7585599973745820e+00
12 7.1036941682109289e-01 -1.9280521841876928e+00 -4.9989138600625491e+00
13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01
14 3.4610701659581431e+00 -5.7128292881945608e-01 8.9192549102562637e+00
3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00
6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00
7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01
15 1.9839135771651495e-01 -4.0967296313793362e+00 -1.5505984773688137e+00
8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00
9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01
16 -1.1166321863120549e+01 1.3119964300694384e+01 3.1795412792232600e+00
17 4.9397320214753657e+00 -3.4941707018828492e+00 -1.3257562782907213e+01
5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01
13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01
2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00
1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01
27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00
29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01
18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00
19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01
20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00
21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00
22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00
23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00
24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00
25 -9.7142716248066865e+00 1.3432566023937713e+00 -8.1922635057575697e+00
26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01
27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00
28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00
29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01
...

78
unittest/force-styles/tests/bond-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:48:26 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 ${input_dir}/bond_table.txt harmonic_3
4 ${input_dir}/bond_table.txt harmonic_4
5 ${input_dir}/bond_table.txt harmonic_5
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 4.78937402460163
init_stress: ! |-
-7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+01
init_forces: ! |2
21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00
22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00
23 -2.7047300574813873e+00 -1.6233474097709852e+00 8.4773355959155572e-01
19 1.2597490501066726e+01 8.0591915019108900e+00 1.5261489294231280e+01
18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01
20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01
1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00
4 4.9515988613828066e+00 -1.3881295880646176e+00 3.5132864392365755e+00
5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00
6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00
7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00
8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00
9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00
10 6.1553322542977611e+00 -2.2433216433878851e+00 1.0077919615446671e+01
11 -3.6965429183813431e-01 -9.1566640132245314e-01 -1.5024241059027550e+00
12 5.3354247763015517e+00 3.4693872991779022e+00 -2.5769463436152211e+00
13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01
14 3.0021293944517238e+00 -6.1089352579737377e-01 7.7854885458090095e+00
3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00
6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00
7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00
15 2.6101748011497261e-01 -1.0029499266981517e+01 -3.5741583917938105e+00
8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00
9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00
16 -1.8652324245823820e+01 1.7955465494589689e+01 2.4259133427839075e+01
17 1.2692419458757074e+01 -8.8511461205986901e+00 -3.3673381434837573e+01
5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00
13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01
2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01
19 1.2597490501066726e+01 8.0591915019108900e+00 1.5261489294231280e+01
20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00
22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00
23 -2.7047300574813873e+00 -1.6233474097709852e+00 8.4773355959155572e-01
24 -6.6588083188724516e+00 3.5110922792818116e+00 -6.5625174267038826e+00
25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00
26 -1.3256343373733541e+00 -2.2257127109532968e+00 -1.4985364751483493e-01
27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00
28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
run_energy: 2.83684860023792
run_stress: ! |-
-3.8845087273850957e+01 -8.1129831334566575e+01 -7.2148686127808588e+01 6.0616019784095654e+00 1.8209147944267901e+01 -1.9550003899165077e+01
run_forces: ! |2
21 -2.4947171840910114e+00 -1.8301499314039718e+00 3.0384167705841412e+00
22 -1.2708061166290840e+00 -3.3104329489703554e-01 -1.9230876962607073e+00
23 3.7655233007200954e+00 2.1611932263010072e+00 -1.1153290743234341e+00
19 -5.5501142419161198e-01 -3.6536974680883894e-01 -6.5214259764683702e-01
18 1.2483325913879574e+01 1.3063074718773453e+01 -6.8971702953263421e+00
20 -1.1928314489687962e+01 -1.2697704971964615e+01 7.5493128929731794e+00
28 -3.6996573174115563e+00 1.5606345314733534e+00 -2.4509265379052709e+00
1 -6.8241653268561349e+00 -2.9318562716155551e+01 -1.7288842008476234e+01
2 -4.4977044304335196e+00 -3.8337728675435252e+00 5.0461421358705776e+00
3 2.2021680087835179e+01 1.6602219779537208e+01 -3.5830697224642041e+00
4 6.5221791595534153e+00 -1.6768327218218488e+00 4.6889272682171956e+00
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...

78
unittest/force-styles/tests/bond-zero.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 1e-14
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 1.3
4 1.2
5 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! |
r0 1
natoms: 29
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74
unittest/force-styles/tests/kspace-ewald.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:37 202
date_generated: Sun Jul 12 19:14:28 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -24,67 +24,67 @@ init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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74
unittest/force-styles/tests/kspace-ewald_disp.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 22:54:40 202
date_generated: Sun Jul 12 19:14:28 202
epsilon: 5e-12
prerequisites: ! |
atom full
@ -27,67 +27,67 @@ init_coul: 0
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...

70
unittest/force-styles/tests/kspace-msm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:16 202
date_generated: Sun Jul 12 19:14:29 202
epsilon: 5e-11
prerequisites: ! |
atom full
@ -23,67 +23,67 @@ init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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...

70
unittest/force-styles/tests/kspace-msm_cg.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:31:50 202
date_generated: Sun Jul 12 19:14:29 202
epsilon: 5e-11
prerequisites: ! |
atom full
@ -27,67 +27,67 @@ init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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74
unittest/force-styles/tests/kspace-pppm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:22 202
date_generated: Sun Jul 12 19:14:29 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -22,67 +22,67 @@ init_coul: 0
init_stress: ! |2-
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74
unittest/force-styles/tests/kspace-pppm_cg.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:32:01 202
date_generated: Sun Jul 12 19:14:30 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -26,67 +26,67 @@ init_coul: 0
init_stress: ! |2-
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118
unittest/force-styles/tests/kspace-pppm_disp.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 5 00:09:10 202
date_generated: Sun Jul 12 19:14:30 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -32,67 +32,67 @@ init_coul: 0
init_stress: ! |2-
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118
unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 5 00:09:10 202
date_generated: Sun Jul 12 19:14:30 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -38,67 +38,67 @@ init_coul: 0
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...

70
unittest/force-styles/tests/kspace-pppm_tip4p.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:28 202
date_generated: Sun Jul 12 19:14:30 202
epsilon: 2e-13
prerequisites: ! |
atom full
@ -24,67 +24,67 @@ init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
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run_vdwl: 0
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...

54
unittest/force-styles/tests/manybody-pair-airebo.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:13:46 202
epsilon: 5e-6
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-06
prerequisites: ! |
pair airebo
pre_commands: ! |
@ -31,18 +31,6 @@ init_forces: ! |2
10 2.7135056702712605e-02 3.5419388439985759e-02 3.6881290892835900e-02
11 5.2786515239602615e-02 4.5232747763254749e-01 2.0143778501318141e-01
12 -1.3587311593963690e-02 5.2747472177613443e-03 7.8730106343171277e-02
25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02
26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02
27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02
28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02
29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02
30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02
31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02
32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02
33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02
34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02
35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02
36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02
13 -1.2507751483945622e-02 -1.6077922930149865e-02 -4.0766638666415417e-02
14 -1.8541175418693236e-02 2.8024212503724114e-02 -5.4408810588732683e-02
15 1.4778056088016463e-02 -3.4284884444071559e-02 -2.6926360961490533e-02
@ -55,6 +43,18 @@ init_forces: ! |2
22 -1.9759228194633697e-03 2.1833972167343554e-03 -1.9189541028449969e-02
23 -6.0033660801034859e-03 4.6415206482854797e-03 -1.2173650358869588e-02
24 1.8289297203356290e-02 3.2292794912946468e-02 -3.1779548830552028e-02
25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02
26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02
27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02
28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02
29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02
30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02
31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02
32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02
33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02
34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02
35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02
36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02
37 -5.3749623436340540e-03 2.9367809115355761e-03 1.1488795653112617e-04
38 3.0850541467722834e-03 -4.0744480202252169e-03 -1.6187312210134541e-02
39 -2.0711633525865154e-02 9.9351890468012821e-03 6.1417342933701461e-03
@ -84,18 +84,6 @@ run_forces: ! |2
10 -1.9672634807891523e-01 1.8083728118630801e-01 4.5651093638569429e-01
11 8.4872388548445898e-01 1.9358940575890571e+00 1.7628952060030210e+00
12 1.5987186106095264e-01 -9.8208391350393887e-02 1.2853301921141560e-02
25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01
26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02
27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02
28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01
29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02
30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02
31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02
32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02
33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02
34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01
35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02
36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01
13 8.2379101312774386e-02 -3.7742159339381581e-01 7.7965598133185904e-02
14 -1.5216836068437717e-01 2.2238518425134669e-02 -6.8256075141941222e-02
15 1.3519830621083784e-01 1.8694222750179545e-01 -4.5760020752184015e-02
@ -108,6 +96,18 @@ run_forces: ! |2
22 -1.5856475763177083e-03 1.5748026932167003e-01 7.4938732730195579e-02
23 3.9340145378663122e-02 -1.4061855355790968e-02 -9.4604853769769570e-02
24 -4.0312184075427006e-02 1.5211975019366620e-02 2.0132865843451725e-02
25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01
26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02
27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02
28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01
29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02
30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02
31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02
32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02
33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02
34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01
35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02
36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01
37 -5.7540799130195752e-01 5.0058614364608629e-02 1.7327763650198574e-01
38 1.3880800864979662e-01 -1.1430713799896731e-02 -9.5273453741880343e-02
39 1.3583699403986030e-01 7.1359222213997292e-02 3.6415542956628806e-02

24
unittest/force-styles/tests/manybody-pair-airebo_00.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:28:51 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 1e-07
prerequisites: ! |
pair airebo
@ -31,9 +31,6 @@ init_forces: ! |2
10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01
11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01
12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02
14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02
15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02
@ -42,11 +39,13 @@ init_forces: ! |2
18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02
19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02
20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03
23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02
26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02
29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02
30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02
@ -56,13 +55,14 @@ init_forces: ! |2
34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02
35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02
36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04
38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02
41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03
42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02
43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02
46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02
47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02
@ -84,9 +84,6 @@ run_forces: ! |2
10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01
11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01
12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01
14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02
15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02
@ -95,11 +92,13 @@ run_forces: ! |2
18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01
19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02
20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02
23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02
26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01
29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03
30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02
@ -109,13 +108,14 @@ run_forces: ! |2
34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02
35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01
36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01
38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01
41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01
42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02
43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03
46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01
47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01

52
unittest/force-styles/tests/manybody-pair-airebo_m.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:26:25 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 1e-07
prerequisites: ! |
pair airebo/morse
@ -31,18 +31,6 @@ init_forces: ! |2
10 1.6474826872584381e-02 5.1697228896774222e-02 -4.6429635472860976e-02
11 2.7359825402660776e-01 1.1591131630022211e+00 5.7604317521182036e-01
12 -1.6966183404425326e-02 2.0005776678633208e-02 7.4285303443834383e-02
25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03
26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02
27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02
28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02
29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02
30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02
31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02
32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02
33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02
34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02
35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02
36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02
13 -2.0459845454245021e-02 -4.1468146718981668e-03 -1.9151815940882014e-02
14 -2.3418059180109290e-02 3.0544955460059132e-02 -4.9090761147108801e-02
15 1.1656783637493524e-02 -2.8358346908418989e-02 -4.0123034264605187e-02
@ -55,6 +43,18 @@ init_forces: ! |2
22 -6.2315350167798204e-03 1.1745903233472599e-02 2.8902034055890333e-03
23 -9.7471817248659821e-03 8.6921151015094036e-03 -1.1241037752092215e-02
24 1.8650178962035604e-02 3.2818240007903177e-02 -3.1102047239755275e-02
25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03
26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02
27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02
28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02
29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02
30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02
31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02
32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02
33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02
34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02
35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02
36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02
37 -8.7435994030670393e-03 3.1191405936012743e-04 1.7887396320730308e-03
38 2.5273964519169851e-03 -1.1504733773486877e-02 -1.3157241144539459e-02
39 -4.0646716094586713e-02 6.4275738930320136e-03 -5.4473387074653688e-03
@ -84,18 +84,6 @@ run_forces: ! |2
10 5.3646218762077855e-02 4.9904730056839725e-01 -2.3006541661968963e-01
11 -4.4688380209968831e-01 -1.0148824359301210e+00 -3.2575486748268678e-01
12 5.9125769005741756e-02 -1.6455074843131096e-01 1.4182565053188184e-01
25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02
26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02
27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02
28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01
29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02
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