From 5d7ce839a162fd16448689685840b2a3738024fe Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 22 Aug 2019 10:41:35 -0600 Subject: [PATCH 001/151] Fix memory leak --- python/lammps.py | 60 +++++++++++++++++++++++------------------------- 1 file changed, 29 insertions(+), 31 deletions(-) diff --git a/python/lammps.py b/python/lammps.py index 36cf2d2fdd..e7062ba514 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -221,8 +221,8 @@ class lammps(object): # add way to insert Python callback for fix external self.callback = {} - self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, c_void_p, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double))) - self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, c_void_p] + self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, py_object, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double))) + self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, py_object] self.lib.lammps_set_fix_external_callback.restype = None # shut-down LAMMPS instance @@ -357,26 +357,38 @@ class lammps(object): else: c_int_type = c_int + if dim == 1: + raw_ptr = self.lmp.extract_atom(name, 0) + else: + raw_ptr = self.lmp.extract_atom(name, 1) + + return self.iarray(c_int_type, raw_ptr, nelem, dim) + + def extract_atom_darray(self, name, nelem, dim=1): + if dim == 1: + raw_ptr = self.lmp.extract_atom(name, 2) + else: + raw_ptr = self.lmp.extract_atom(name, 3) + + return self.darray(raw_ptr, nelem, dim) + + def iarray(self, c_int_type, raw_ptr, nelem, dim=1): np_int_type = self._ctype_to_numpy_int(c_int_type) if dim == 1: - tmp = self.lmp.extract_atom(name, 0) - ptr = cast(tmp, POINTER(c_int_type * nelem)) + ptr = cast(raw_ptr, POINTER(c_int_type * nelem)) else: - tmp = self.lmp.extract_atom(name, 1) - ptr = cast(tmp[0], POINTER(c_int_type * nelem * dim)) + ptr = cast(raw_ptr[0], POINTER(c_int_type * nelem * dim)) a = np.frombuffer(ptr.contents, dtype=np_int_type) a.shape = (nelem, dim) return a - def extract_atom_darray(self, name, nelem, dim=1): + def darray(self, raw_ptr, nelem, dim=1): if dim == 1: - tmp = self.lmp.extract_atom(name, 2) - ptr = cast(tmp, POINTER(c_double * nelem)) + ptr = cast(raw_ptr, POINTER(c_double * nelem)) else: - tmp = self.lmp.extract_atom(name, 3) - ptr = cast(tmp[0], POINTER(c_double * nelem * dim)) + ptr = cast(raw_ptr[0], POINTER(c_double * nelem * dim)) a = np.frombuffer(ptr.contents) a.shape = (nelem, dim) @@ -617,28 +629,14 @@ class lammps(object): return np.int64 return np.intc - def callback_wrapper(caller_ptr, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr): - if cast(caller_ptr,POINTER(py_object)).contents: - pyCallerObj = cast(caller_ptr,POINTER(py_object)).contents.value - else: - pyCallerObj = None - - tptr = cast(tag_ptr, POINTER(self.c_tagint * nlocal)) - tag = np.frombuffer(tptr.contents, dtype=_ctype_to_numpy_int(self.c_tagint)) - tag.shape = (nlocal) - - xptr = cast(x_ptr[0], POINTER(c_double * nlocal * 3)) - x = np.frombuffer(xptr.contents) - x.shape = (nlocal, 3) - - fptr = cast(fext_ptr[0], POINTER(c_double * nlocal * 3)) - f = np.frombuffer(fptr.contents) - f.shape = (nlocal, 3) - - callback(pyCallerObj, ntimestep, nlocal, tag, x, f) + def callback_wrapper(caller, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr): + tag = self.numpy.iarray(self.c_tagint, tag_ptr, nlocal, 1) + x = self.numpy.darray(x_ptr, nlocal, 3) + f = self.numpy.darray(fext_ptr, nlocal, 3) + callback(caller, ntimestep, nlocal, tag, x, f) cFunc = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper) - cCaller = cast(pointer(py_object(caller)), c_void_p) + cCaller = caller self.callback[fix_name] = { 'function': cFunc, 'caller': caller } From 3353bffb7211d5521f365ffacd491707b4a958a5 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 22 Aug 2019 10:45:24 -0600 Subject: [PATCH 002/151] Remove magic numbers and additional data types in extract_global --- python/lammps.py | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/python/lammps.py b/python/lammps.py index e7062ba514..cd22a2bceb 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -32,6 +32,11 @@ import select import re import sys +LAMMPS_INT = 0 +LAMMPS_DOUBLE = 1 +LAMMPS_BIGINT = 2 +LAMMPS_TAGINT = 3 + def get_ctypes_int(size): if size == 4: return c_int32 @@ -283,10 +288,14 @@ class lammps(object): def extract_global(self,name,type): if name: name = name.encode() - if type == 0: + if type == LAMMPS_INT: self.lib.lammps_extract_global.restype = POINTER(c_int) - elif type == 1: + elif type == LAMMPS_DOUBLE: self.lib.lammps_extract_global.restype = POINTER(c_double) + elif type == LAMMPS_BIGINT: + self.lib.lammps_extract_global.restype = POINTER(self.c_bigint) + elif type == LAMMPS_TAGINT: + self.lib.lammps_extract_global.restype = POINTER(self.c_tagint) else: return None ptr = self.lib.lammps_extract_global(self.lmp,name) return ptr[0] From 69854eab42de4c7cf12fbc01687462192668be38 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 12 Sep 2019 13:43:14 -0400 Subject: [PATCH 003/151] Expose Neighbor lists via library interface --- .../python/in.fix_python_invoke_neighlist | 68 +++++++++ python/lammps.py | 72 ++++++++++ src/library.cpp | 133 ++++++++++++++++++ src/library.h | 6 + src/neigh_list.cpp | 3 + src/neigh_list.h | 4 + src/neighbor.cpp | 9 ++ 7 files changed, 295 insertions(+) create mode 100644 examples/python/in.fix_python_invoke_neighlist diff --git a/examples/python/in.fix_python_invoke_neighlist b/examples/python/in.fix_python_invoke_neighlist new file mode 100644 index 0000000000..36d4bffe67 --- /dev/null +++ b/examples/python/in.fix_python_invoke_neighlist @@ -0,0 +1,68 @@ +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +region box block 0 2 0 2 0 2 +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.1 bin + +neigh_modify every 20 delay 0 check no + +python post_force_callback here """ +from __future__ import print_function +from lammps import lammps + +def post_force_callback(lmp, v): + try: + L = lammps(ptr=lmp) + t = L.extract_global("ntimestep", 0) + print("### POST_FORCE ###", t) + + #mylist = L.get_neighlist(0) + mylist = L.find_pair_neighlist("lj/cut", request=0) + print(mylist) + nlocal = L.extract_global("nlocal", 0) + nghost = L.extract_global("nghost", 0) + ntypes = L.extract_global("ntypes", 0) + mass = L.numpy.extract_atom_darray("mass", ntypes+1) + atype = L.numpy.extract_atom_iarray("type", nlocal+nghost) + x = L.numpy.extract_atom_darray("x", nlocal+nghost, dim=3) + v = L.numpy.extract_atom_darray("v", nlocal+nghost, dim=3) + f = L.numpy.extract_atom_darray("f", nlocal+nghost, dim=3) + + for iatom, numneigh, neighs in mylist: + print("- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", numneigh, "Neighbors") + for jatom in neighs: + if jatom < nlocal: + print(" * ", jatom, x[jatom], v[jatom], f[jatom]) + else: + print(" * [GHOST]", jatom, x[jatom], v[jatom], f[jatom]) + except Exception as e: + print(e) +""" + +fix 1 all nve +fix 3 all python/invoke 1 post_force post_force_callback + +#dump id all atom 1 dump.melt + +#dump 2 all image 1 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 1 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 1 +run 1 diff --git a/python/lammps.py b/python/lammps.py index cd22a2bceb..4772a34c8d 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -51,6 +51,31 @@ class MPIAbortException(Exception): def __str__(self): return repr(self.message) +class NeighList: + def __init__(self, lmp, idx): + self.lmp = lmp + self.idx = idx + + def __str__(self): + return "Neighbor List ({} atoms)".format(self.size) + + def __repr__(self): + return self.__str__() + + @property + def size(self): + return self.lmp.get_neighlist_size(self.idx) + + def get(self, element): + iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element) + return iatom, numneigh, neighbors + + def __iter__(self): + inum = self.size + + for ii in range(inum): + yield self.get(ii) + class lammps(object): # detect if Python is using version of mpi4py that can pass a communicator @@ -73,6 +98,7 @@ class lammps(object): modpath = dirname(abspath(getsourcefile(lambda:0))) self.lib = None + self.lmp = None # if a pointer to a LAMMPS object is handed in, # all symbols should already be available @@ -137,6 +163,21 @@ class lammps(object): [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p] self.lib.lammps_scatter_atoms_subset.restype = None + self.lib.lammps_find_pair_neighlist.argtypes = [c_void_p, c_char_p, c_int, c_int] + self.lib.lammps_find_pair_neighlist.restype = c_int + + self.lib.lammps_find_fix_neighlist.argtypes = [c_void_p, c_char_p, c_int] + self.lib.lammps_find_fix_neighlist.restype = c_int + + self.lib.lammps_find_compute_neighlist.argtypes = [c_void_p, c_char_p, c_int] + self.lib.lammps_find_compute_neighlist.restype = c_int + + self.lib.lammps_neighlist_num_elements.argtypes = [c_void_p, c_int] + self.lib.lammps_neighlist_num_elements.restype = c_int + + self.lib.lammps_neighlist_element_neighbors.argtypes = [c_void_p, c_int, c_int, POINTER(c_int), POINTER(c_int), POINTER(POINTER(c_int))] + self.lib.lammps_neighlist_element_neighbors.restype = None + # if no ptr provided, create an instance of LAMMPS # don't know how to pass an MPI communicator from PyPar # but we can pass an MPI communicator from mpi4py v2.0.0 and later @@ -651,6 +692,37 @@ class lammps(object): self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller) + def get_neighlist(self, idx): + if idx < 0: + return None + return NeighList(self, idx) + + def find_pair_neighlist(self, style, nsub=0, request=0): + style = style.encode() + idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, nsub, request) + return self.get_neighlist(idx) + + def find_fix_neighlist(self, fixid, request=0): + fixid = fixid.encode() + idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, request) + return self.get_neighlist(idx) + + def find_compute_neighlist(self, computeid, request): + computeid = computeid.encode() + idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, request) + return self.get_neighlist(idx) + + def get_neighlist_size(self, idx): + return self.lib.lammps_neighlist_num_elements(self.lmp, idx) + + def get_neighlist_element_neighbors(self, idx, element): + c_iatom = c_int() + c_numneigh = c_int() + c_neighbors = POINTER(c_int)() + self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), byref(c_numneigh), byref(c_neighbors)) + neighbors = self.numpy.iarray(c_int, c_neighbors, c_numneigh.value, 1) + return c_iatom.value, c_numneigh.value, neighbors + # ------------------------------------------------------------------------- # ------------------------------------------------------------------------- # ------------------------------------------------------------------------- diff --git a/src/library.cpp b/src/library.cpp index 6f283ea4da..407ec454a9 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -38,6 +38,9 @@ #include "force.h" #include "info.h" #include "fix_external.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" #if defined(LAMMPS_EXCEPTIONS) #include "exceptions.h" @@ -1727,3 +1730,133 @@ int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) { } #endif + +/* ---------------------------------------------------------------------- + Find neighbor list index for pair style +------------------------------------------------------------------------- */ +int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request) { + LAMMPS * lmp = (LAMMPS *) ptr; + Pair* pair = lmp->force->pair_match(style, 1, nsub); + + if (pair != NULL) { + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if (list->requestor_type != NeighList::PAIR || pair != list->requestor) continue; + + if (list->index == request) { + return i; + } + } + } + return -1; +} + +/* ---------------------------------------------------------------------- + Find neighbor list index for compute with given fix ID + The request ID identifies which request it is in case of there are + multiple neighbor lists for this fix +------------------------------------------------------------------------- */ +int lammps_find_fix_neighlist(void* ptr, char * id, int request) { + LAMMPS * lmp = (LAMMPS *) ptr; + Fix* fix = NULL; + const int nfix = lmp->modify->nfix; + + // find fix with name + for (int ifix = 0; ifix < nfix; ifix++) { + if (strcmp(lmp->modify->fix[ifix]->id, id) == 0) { + fix = lmp->modify->fix[ifix]; + break; + } + } + + if (fix != NULL) { + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if (list->requestor_type != NeighList::FIX || fix != list->requestor) continue; + + if (list->index == request) { + return i; + } + } + } + return -1; +} + +/* ---------------------------------------------------------------------- + Find neighbor list index for compute with given compute ID + The request ID identifies which request it is in case of there are + multiple neighbor lists for this compute +------------------------------------------------------------------------- */ + +int lammps_find_compute_neighlist(void* ptr, char * id, int request) { + LAMMPS * lmp = (LAMMPS *) ptr; + Compute* compute = NULL; + const int ncompute = lmp->modify->ncompute; + + // find compute with name + for (int icompute = 0; icompute < ncompute; icompute++) { + if (strcmp(lmp->modify->compute[icompute]->id, id) == 0) { + compute = lmp->modify->compute[icompute]; + break; + } + } + + if (compute == NULL) { + // find neigh list + for (int i = 0; i < lmp->neighbor->nlist; i++) { + NeighList * list = lmp->neighbor->lists[i]; + if (list->requestor_type != NeighList::COMPUTE || compute != list->requestor) continue; + + if (list->index == request) { + return i; + } + } + } + return -1; +} + +/* ---------------------------------------------------------------------- + Return the number of entries in the neighbor list with given index +------------------------------------------------------------------------- */ + +int lammps_neighlist_num_elements(void * ptr, int idx) { + LAMMPS * lmp = (LAMMPS *) ptr; + Neighbor * neighbor = lmp->neighbor; + + if(idx < 0 || idx >= neighbor->nlist) { + return -1; + } + + NeighList * list = neighbor->lists[idx]; + return list->inum; +} + +/* ---------------------------------------------------------------------- + Return atom index, number of neighbors and neighbor array for neighbor + list entry +------------------------------------------------------------------------- */ + +void lammps_neighlist_element_neighbors(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors) { + LAMMPS * lmp = (LAMMPS *) ptr; + Neighbor * neighbor = lmp->neighbor; + *iatom = -1; + *numneigh = 0; + *neighbors = NULL; + + if(idx < 0 || idx >= neighbor->nlist) { + return; + } + + NeighList * list = neighbor->lists[idx]; + + if(element < 0 || element >= list->inum) { + return; + } + + int i = list->ilist[element]; + *iatom = i; + *numneigh = list->numneigh[i]; + *neighbors = list->firstneigh[i]; +} diff --git a/src/library.h b/src/library.h index 59b68b9502..58fdbee160 100644 --- a/src/library.h +++ b/src/library.h @@ -75,6 +75,12 @@ int lammps_config_has_jpeg_support(); int lammps_config_has_ffmpeg_support(); int lammps_config_has_exceptions(); +int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request); +int lammps_find_fix_neighlist(void* ptr, char * id, int request); +int lammps_find_compute_neighlist(void* ptr, char * id, int request); +int lammps_neighlist_num_elements(void* ptr, int idx); +void lammps_neighlist_element_neighbors(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors); + // lammps_create_atoms() takes tagint and imageint as args // ifdef insures they are compatible with rest of LAMMPS // caller must match to how LAMMPS library is built diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 31720cc78c..1c53b2f7a4 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -85,6 +85,9 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) // USER-DPD package np = NULL; + + requestor = NULL; + requestor_type = NeighList::NONE; } /* ---------------------------------------------------------------------- */ diff --git a/src/neigh_list.h b/src/neigh_list.h index aca11cd921..146a01e7b5 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -20,6 +20,10 @@ namespace LAMMPS_NS { class NeighList : protected Pointers { public: + enum RequestorType { NONE, PAIR, FIX, COMPUTE }; + void * requestor; // object that made request + RequestorType requestor_type; // type of requestor + int index; // index of which neigh list this is // also indexes the request it came from // and the npair list of NPair classes diff --git a/src/neighbor.cpp b/src/neighbor.cpp index d38aed08c0..acb22b9135 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -701,6 +701,15 @@ int Neighbor::init_pair() create_kokkos_list(i); else lists[i] = new NeighList(lmp); lists[i]->index = i; + lists[i]->requestor = requests[i]->requestor; + + if(requests[i]->pair) { + lists[i]->requestor_type = NeighList::PAIR; + } else if(requests[i]->fix) { + lists[i]->requestor_type = NeighList::FIX; + } else if(requests[i]->compute) { + lists[i]->requestor_type = NeighList::COMPUTE; + } if (requests[i]->pair && i < nrequest_original) { Pair *pair = (Pair *) requests[i]->requestor; From 34dbcf4f20ed969d63f172ed35cd7207caf0abdf Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 12 Sep 2019 13:53:29 -0400 Subject: [PATCH 004/151] Update example --- examples/python/in.fix_python_invoke_neighlist | 18 +++++++++++------- 1 file changed, 11 insertions(+), 7 deletions(-) diff --git a/examples/python/in.fix_python_invoke_neighlist b/examples/python/in.fix_python_invoke_neighlist index 36d4bffe67..50f1d52c33 100644 --- a/examples/python/in.fix_python_invoke_neighlist +++ b/examples/python/in.fix_python_invoke_neighlist @@ -24,13 +24,17 @@ from lammps import lammps def post_force_callback(lmp, v): try: + import os + pid = os.getpid() + pid_prefix = "[{}] ".format(pid) + L = lammps(ptr=lmp) t = L.extract_global("ntimestep", 0) - print("### POST_FORCE ###", t) + print(pid_prefix, "### POST_FORCE ###", t) #mylist = L.get_neighlist(0) mylist = L.find_pair_neighlist("lj/cut", request=0) - print(mylist) + print(pid_prefix, mylist) nlocal = L.extract_global("nlocal", 0) nghost = L.extract_global("nghost", 0) ntypes = L.extract_global("ntypes", 0) @@ -41,18 +45,18 @@ def post_force_callback(lmp, v): f = L.numpy.extract_atom_darray("f", nlocal+nghost, dim=3) for iatom, numneigh, neighs in mylist: - print("- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", numneigh, "Neighbors") + print(pid_prefix, "- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", numneigh, "Neighbors") for jatom in neighs: if jatom < nlocal: - print(" * ", jatom, x[jatom], v[jatom], f[jatom]) + print(pid_prefix, " * ", jatom, x[jatom], v[jatom], f[jatom]) else: - print(" * [GHOST]", jatom, x[jatom], v[jatom], f[jatom]) + print(pid_prefix, " * [GHOST]", jatom, x[jatom], v[jatom], f[jatom]) except Exception as e: print(e) """ fix 1 all nve -fix 3 all python/invoke 1 post_force post_force_callback +fix 3 all python/invoke 50 post_force post_force_callback #dump id all atom 1 dump.melt @@ -65,4 +69,4 @@ fix 3 all python/invoke 1 post_force post_force_callback #dump_modify 3 pad 3 thermo 1 -run 1 +run 100 From fec98170868b9a79bd40fa52ee109660b39bde7c Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 12 Sep 2019 14:14:06 -0400 Subject: [PATCH 005/151] Add __getitem__ implementation for NeighList --- python/lammps.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/python/lammps.py b/python/lammps.py index 4772a34c8d..99d0b026a5 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -70,6 +70,9 @@ class NeighList: iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element) return iatom, numneigh, neighbors + def __getitem__(self, element): + return self.get(element) + def __iter__(self): inum = self.size From fb58eb5f2346f59aca391ae0ccff58584c26bec1 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 12 Sep 2019 14:37:18 -0400 Subject: [PATCH 006/151] Add __len__ implementation for NeighList --- python/lammps.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/python/lammps.py b/python/lammps.py index 99d0b026a5..8e3628b0fb 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -72,6 +72,9 @@ class NeighList: def __getitem__(self, element): return self.get(element) + + def __len__(self): + return self.size def __iter__(self): inum = self.size From 8bc54c96b048c5cc9a09028fa6c6843a3b46fc8d Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 12 Sep 2019 14:44:56 -0400 Subject: [PATCH 007/151] Add missing default --- python/lammps.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/lammps.py b/python/lammps.py index 8e3628b0fb..e3a56a1f3d 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -713,7 +713,7 @@ class lammps(object): idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, request) return self.get_neighlist(idx) - def find_compute_neighlist(self, computeid, request): + def find_compute_neighlist(self, computeid, request=0): computeid = computeid.encode() idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, request) return self.get_neighlist(idx) From 4743c0004f81e70a55bb4c1d0a14376e4e619d51 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 28 Oct 2019 15:34:52 -0600 Subject: [PATCH 008/151] Commit JT 102819 - corrected issue in Zeeman precession - improved documentation of Zeeman interaction --- doc/src/Eqs/fix_spin_zeeman.jpg | Bin 0 -> 5896 bytes ...ce_spin_zeeman.tex => fix_spin_zeeman.tex} | 3 +- doc/src/Eqs/force_spin_zeeman.jpg | Bin 6517 -> 0 bytes doc/src/JPG/zeeman_langevin.jpg | Bin 0 -> 46268 bytes doc/src/fix_precession_spin.txt | 33 ++++- src/SPIN/fix_precession_spin.cpp | 114 +++++++++--------- 6 files changed, 90 insertions(+), 60 deletions(-) create mode 100644 doc/src/Eqs/fix_spin_zeeman.jpg rename doc/src/Eqs/{force_spin_zeeman.tex => fix_spin_zeeman.tex} (70%) delete mode 100644 doc/src/Eqs/force_spin_zeeman.jpg create mode 100644 doc/src/JPG/zeeman_langevin.jpg diff --git a/doc/src/Eqs/fix_spin_zeeman.jpg 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zIKSvUe|cJ{p!(c()8wWpyCtTEqB;Kj0IH;`;zzC$)W38nJ|@Ma*5pcn}lM`HUJJ9S5vXCwk(=4U&hZOHhh0KCcgXc G)&Bw1Mol~b literal 0 HcmV?d00001 diff --git a/doc/src/fix_precession_spin.txt b/doc/src/fix_precession_spin.txt index 040a3086d3..152f717155 100644 --- a/doc/src/fix_precession_spin.txt +++ b/doc/src/fix_precession_spin.txt @@ -41,10 +41,37 @@ Style {zeeman} is used for the simulation of the interaction between the magnetic spins in the defined group and an external magnetic field: -:c,image(Eqs/force_spin_zeeman.jpg) +:c,image(Eqs/fix_spin_zeeman.jpg) -with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T -in metal units). +with: + +Bext the external magnetic field (in T) :ulb,l +g the Lande factor (hard-coded as g=2.0) :l +si the unitary vector describing the orientation of spin i :l +mui the atomic moment of spin i given as a multiple of the +Bohr magneton muB (for example, mui ~ 2.2 in bulk iron). :l +:ule + +The field value in Tesla is multiplied by the gyromagnetic +ratio, g*muB/hbar, converting it into a precession frequency in +rad.THz (in metal units and with muB = 5.788 eV/T). + +As a comparison, the figure below displays the simulation of a +single spin (of norm mui = 1.0) submitted to an external +magnetic field of |Bext| = 10.0 Tesla (and oriented along the z +axis). +The upper plot shows the average magnetization along the +external magnetic field axis and the lower plot the Zeeman +energy, both as a function of temperature. +The reference result is provided by the plot of the Langevin +function for the same parameters. + +:c,image(JPG/zeeman_langevin.jpg) + +The temperature effects are accounted for by connecting the spin +i to a thermal bath using a Langevin thermostat (see +"fix_langevin_spin"_fix_langevin_spin.html for the definition of +this thermostat). Style {anisotropy} is used to simulate an easy axis or an easy plane for the magnetic spins in the defined group: diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 3296b28228..3b8817704d 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -173,9 +173,9 @@ int FixPrecessionSpin::setmask() void FixPrecessionSpin::init() { - const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - const double mub = 5.78901e-5; // in eV/T - const double gyro = mub/hbar; // in rad.THz/T + const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + const double mub = 5.78901e-5; // in eV/T + const double gyro = 2.0*mub/hbar; // in rad.THz/T // convert field quantities to rad.THz @@ -240,6 +240,7 @@ void FixPrecessionSpin::post_force(int /* vflag */) } int *mask = atom->mask; + double *emag = atom->emag; double **fm = atom->fm; double **sp = atom->sp; const int nlocal = atom->nlocal; @@ -257,7 +258,7 @@ void FixPrecessionSpin::post_force(int /* vflag */) if (zeeman_flag) { // compute Zeeman interaction compute_zeeman(i,fmi); - epreci -= hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + epreci -= 2.0*hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); } if (aniso_flag) { // compute magnetic anisotropy @@ -271,6 +272,7 @@ void FixPrecessionSpin::post_force(int /* vflag */) } eprec += epreci; + emag[i] += epreci; fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; @@ -295,9 +297,9 @@ void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double f void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) { double **sp = atom->sp; - fmi[0] += sp[i][3]*hx; - fmi[1] += sp[i][3]*hy; - fmi[2] += sp[i][3]*hz; + fmi[0] += 0.5*sp[i][3]*hx; + fmi[1] += 0.5*sp[i][3]*hy; + fmi[2] += 0.5*sp[i][3]*hz; } /* ---------------------------------------------------------------------- */ @@ -305,9 +307,9 @@ void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) void FixPrecessionSpin::compute_anisotropy(double spi[3], double fmi[3]) { double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; - fmi[0] += scalar*Kax; - fmi[1] += scalar*Kay; - fmi[2] += scalar*Kaz; + fmi[0] += 0.5*scalar*Kax; + fmi[1] += 0.5*scalar*Kay; + fmi[2] += 0.5*scalar*Kaz; } /* ---------------------------------------------------------------------- */ @@ -316,52 +318,10 @@ double FixPrecessionSpin::compute_anisotropy_energy(double spi[3]) { double energy = 0.0; double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; - energy = Ka*scalar*scalar; + energy = 2.0*Ka*scalar*scalar; return energy; } -/* ---------------------------------------------------------------------- */ - -void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int /*iloop*/) -{ - if (ilevel == ilevel_respa) post_force(vflag); -} - -/* ---------------------------------------------------------------------- */ - -void FixPrecessionSpin::set_magneticprecession() -{ - if (zeeman_flag) { - hx = H_field*nhx; - hy = H_field*nhy; - hz = H_field*nhz; - } - if (aniso_flag) { - Kax = 2.0*Kah*nax; - Kay = 2.0*Kah*nay; - Kaz = 2.0*Kah*naz; - } -} - -/* ---------------------------------------------------------------------- - compute cubic aniso energy of spin i -------------------------------------------------------------------------- */ - -double FixPrecessionSpin::compute_cubic_energy(double spi[3]) -{ - double energy = 0.0; - double skx,sky,skz; - - skx = spi[0]*nc1x+spi[1]*nc1y+spi[2]*nc1z; - sky = spi[0]*nc2x+spi[1]*nc2y+spi[2]*nc2z; - skz = spi[0]*nc3x+spi[1]*nc3y+spi[2]*nc3z; - - energy = k1c*(skx*skx*sky*sky + sky*sky*skz*skz + skx*skx*skz*skz); - energy += k2c*skx*skx*sky*sky*skz*skz; - - return energy; -} - /* ---------------------------------------------------------------------- compute cubic anisotropy interaction for spin i ------------------------------------------------------------------------- */ @@ -396,9 +356,44 @@ void FixPrecessionSpin::compute_cubic(double spi[3], double fmi[3]) sixy = k2ch*(nc1y*six1 + nc2y*six2 + nc3y*six3); sixz = k2ch*(nc1z*six1 + nc2z*six2 + nc3z*six3); - fmi[0] += fourx + sixx; - fmi[1] += foury + sixy; - fmi[2] += fourz + sixz; + fmi[0] += 0.5*(fourx + sixx); + fmi[1] += 0.5*(foury + sixy); + fmi[2] += 0.5*(fourz + sixz); +} + +/* ---------------------------------------------------------------------- + compute cubic aniso energy of spin i +------------------------------------------------------------------------- */ + +double FixPrecessionSpin::compute_cubic_energy(double spi[3]) +{ + double energy = 0.0; + double skx,sky,skz; + + skx = spi[0]*nc1x+spi[1]*nc1y+spi[2]*nc1z; + sky = spi[0]*nc2x+spi[1]*nc2y+spi[2]*nc2z; + skz = spi[0]*nc3x+spi[1]*nc3y+spi[2]*nc3z; + + energy = k1c*(skx*skx*sky*sky + sky*sky*skz*skz + skx*skx*skz*skz); + energy += k2c*skx*skx*sky*sky*skz*skz; + + return 2.0*energy; +} + +/* ---------------------------------------------------------------------- */ + +void FixPrecessionSpin::set_magneticprecession() +{ + if (zeeman_flag) { + hx = H_field*nhx; + hy = H_field*nhy; + hz = H_field*nhz; + } + if (aniso_flag) { + Kax = 2.0*Kah*nax; + Kay = 2.0*Kah*nay; + Kaz = 2.0*Kah*naz; + } } /* ---------------------------------------------------------------------- @@ -422,3 +417,10 @@ void FixPrecessionSpin::min_post_force(int vflag) { post_force(vflag); } + +/* ---------------------------------------------------------------------- */ + +void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int /*iloop*/) +{ + if (ilevel == ilevel_respa) post_force(vflag); +} From e119bffcca18464de95a9b0bb17b5e5f0181b0a5 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Thu, 31 Oct 2019 01:15:53 -0500 Subject: [PATCH 009/151] Fixed bugs with kernel (re)compiling when the global device got cleared and then reinitialized --- lib/gpu/lal_base_atomic.cpp | 5 ++++- lib/gpu/lal_base_charge.cpp | 5 ++++- lib/gpu/lal_base_dipole.cpp | 5 ++++- lib/gpu/lal_base_dpd.cpp | 5 ++++- lib/gpu/lal_base_ellipsoid.cpp | 5 ++++- lib/gpu/lal_base_three.cpp | 5 ++++- 6 files changed, 24 insertions(+), 6 deletions(-) diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp index eb4dae636f..eb0eab87b6 100644 --- a/lib/gpu/lal_base_atomic.cpp +++ b/lib/gpu/lal_base_atomic.cpp @@ -26,15 +26,16 @@ BaseAtomicT::BaseAtomic() : _compiled(false), _max_bytes(0) { ans=new Answer(); nbor=new Neighbor(); pair_program=NULL; + ucl_device=NULL; } template BaseAtomicT::~BaseAtomic() { delete ans; delete nbor; - if (pair_program) delete pair_program; k_pair_fast.clear(); k_pair.clear(); + if (pair_program) delete pair_program; } template @@ -78,6 +79,8 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall, if (success!=0) return success; + if (ucl_device!=device->gpu) _compiled=false; + ucl_device=device->gpu; atom=&device->atom; diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index 17f30a7047..52e8ae2d89 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -26,15 +26,16 @@ BaseChargeT::BaseCharge() : _compiled(false), _max_bytes(0) { ans=new Answer(); nbor=new Neighbor(); pair_program=NULL; + ucl_device=NULL; } template BaseChargeT::~BaseCharge() { delete ans; delete nbor; - if (pair_program) delete pair_program; k_pair_fast.clear(); k_pair.clear(); + if (pair_program) delete pair_program; } template @@ -78,6 +79,8 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall, if (success!=0) return success; + if (ucl_device!=device->gpu) _compiled=false; + ucl_device=device->gpu; atom=&device->atom; diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index a4b0bf3c37..ed71029e68 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -26,15 +26,16 @@ BaseDipoleT::BaseDipole() : _compiled(false), _max_bytes(0) { ans=new Answer(); nbor=new Neighbor(); pair_program=NULL; + ucl_device=NULL; } template BaseDipoleT::~BaseDipole() { delete ans; delete nbor; - if (pair_program) delete pair_program; k_pair_fast.clear(); k_pair.clear(); + if (pair_program) delete pair_program; } template @@ -79,6 +80,8 @@ int BaseDipoleT::init_atomic(const int nlocal, const int nall, if (success!=0) return success; + if (ucl_device!=device->gpu) _compiled=false; + ucl_device=device->gpu; atom=&device->atom; diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index bf4533ad1a..c0d7ad47bc 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -26,15 +26,16 @@ BaseDPDT::BaseDPD() : _compiled(false), _max_bytes(0) { ans=new Answer(); nbor=new Neighbor(); pair_program=NULL; + ucl_device=NULL; } template BaseDPDT::~BaseDPD() { delete ans; delete nbor; - if (pair_program) delete pair_program; k_pair_fast.clear(); k_pair.clear(); + if (pair_program) delete pair_program; } template @@ -79,6 +80,8 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall, if (success!=0) return success; + if (ucl_device!=device->gpu) _compiled=false; + ucl_device=device->gpu; atom=&device->atom; diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index dc32383264..abc8807a8b 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -36,6 +36,7 @@ BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0) { nbor_program=NULL; ellipsoid_program=NULL; lj_program=NULL; + ucl_device=NULL; } template @@ -92,7 +93,9 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall, max_nbors,cell_size,true,1); if (success!=0) return success; - + + if (ucl_device!=device->gpu) _compiled=false; + ucl_device=device->gpu; atom=&device->atom; diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index 1715fc3074..0b4dbdc89a 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -28,6 +28,7 @@ BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) { ans2=new Answer(); #endif pair_program=NULL; + ucl_device=NULL; } template @@ -37,12 +38,12 @@ BaseThreeT::~BaseThree() { #ifdef THREE_CONCURRENT delete ans2; #endif - if (pair_program) delete pair_program; k_three_center.clear(); k_three_end.clear(); k_three_end_vatom.clear(); k_pair.clear(); k_short_nbor.clear(); + if (pair_program) delete pair_program; } template @@ -94,6 +95,8 @@ int BaseThreeT::init_three(const int nlocal, const int nall, if (success!=0) return success; + if (ucl_device!=device->gpu) _compiled=false; + ucl_device=device->gpu; atom=&device->atom; From e6aa79101f3b3802aa5c5cb43574c67397ae394b Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 1 Nov 2019 10:54:12 +0000 Subject: [PATCH 010/151] Implemented and verified oxRNA2 model --- src/USER-CGDNA/bond_oxrna2_fene.cpp | 49 + src/USER-CGDNA/bond_oxrna2_fene.h | 65 ++ src/USER-CGDNA/pair_oxdna2_dh.cpp | 6 +- src/USER-CGDNA/pair_oxdna2_dh.h | 3 +- src/USER-CGDNA/pair_oxdna_coaxstk.h | 1 + src/USER-CGDNA/pair_oxrna2_dh.cpp | 47 + src/USER-CGDNA/pair_oxrna2_dh.h | 53 + src/USER-CGDNA/pair_oxrna2_excv.cpp | 55 + src/USER-CGDNA/pair_oxrna2_excv.h | 52 + src/USER-CGDNA/pair_oxrna2_hbond.cpp | 58 ++ src/USER-CGDNA/pair_oxrna2_hbond.h | 50 + src/USER-CGDNA/pair_oxrna2_stk.cpp | 1435 ++++++++++++++++++++++++++ src/USER-CGDNA/pair_oxrna2_stk.h | 86 ++ src/USER-CGDNA/pair_oxrna2_xstk.cpp | 1079 +++++++++++++++++++ src/USER-CGDNA/pair_oxrna2_xstk.h | 85 ++ 15 files changed, 3120 insertions(+), 4 deletions(-) create mode 100644 src/USER-CGDNA/bond_oxrna2_fene.cpp create mode 100644 src/USER-CGDNA/bond_oxrna2_fene.h create mode 100644 src/USER-CGDNA/pair_oxrna2_dh.cpp create mode 100644 src/USER-CGDNA/pair_oxrna2_dh.h create mode 100644 src/USER-CGDNA/pair_oxrna2_excv.cpp create mode 100644 src/USER-CGDNA/pair_oxrna2_excv.h create mode 100644 src/USER-CGDNA/pair_oxrna2_hbond.cpp create mode 100644 src/USER-CGDNA/pair_oxrna2_hbond.h create mode 100644 src/USER-CGDNA/pair_oxrna2_stk.cpp create mode 100644 src/USER-CGDNA/pair_oxrna2_stk.h create mode 100644 src/USER-CGDNA/pair_oxrna2_xstk.cpp create mode 100644 src/USER-CGDNA/pair_oxrna2_xstk.h diff --git a/src/USER-CGDNA/bond_oxrna2_fene.cpp b/src/USER-CGDNA/bond_oxrna2_fene.cpp new file mode 100644 index 0000000000..bdddccda87 --- /dev/null +++ b/src/USER-CGDNA/bond_oxrna2_fene.cpp @@ -0,0 +1,49 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +#include +#include +#include "bond_oxrna2_fene.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +BondOxrna2Fene::BondOxrna2Fene(LAMMPS *lmp) : BondOxdnaFene(lmp) +{ + +} + +/* ---------------------------------------------------------------------- */ + +BondOxrna2Fene::~BondOxrna2Fene() +{ + +} + +/* ---------------------------------------------------------------------- + compute vector COM-sugar-phosphate backbone interaction site in oxRNA2 +------------------------------------------------------------------------- */ +void BondOxrna2Fene::compute_interaction_sites(double e1[3], double /*e2*/[3], + double e3[3], double r[3]) +{ + double d_cs_x=-0.4, d_cs_z=+0.2; + + r[0] = d_cs_x*e1[0] + d_cs_z*e3[0]; + r[1] = d_cs_x*e1[1] + d_cs_z*e3[1]; + r[2] = d_cs_x*e1[2] + d_cs_z*e3[2]; + +} diff --git a/src/USER-CGDNA/bond_oxrna2_fene.h b/src/USER-CGDNA/bond_oxrna2_fene.h new file mode 100644 index 0000000000..585a253eb5 --- /dev/null +++ b/src/USER-CGDNA/bond_oxrna2_fene.h @@ -0,0 +1,65 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef BOND_CLASS + +BondStyle(oxrna2/fene,BondOxrna2Fene) + +#else + +#ifndef LMP_BOND_OXRNA2_FENE_H +#define LMP_BOND_OXRNA2_FENE_H + +#include "bond_oxdna_fene.h" + +namespace LAMMPS_NS { + +class BondOxrna2Fene : public BondOxdnaFene { + public: + BondOxrna2Fene(class LAMMPS *); + virtual ~BondOxrna2Fene(); + virtual void compute_interaction_sites(double *, double *, double *, + double *); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +W: FENE bond too long: %ld %d %d %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. + +E: Bad FENE bond + +Two atoms in a FENE bond have become so far apart that the bond cannot +be computed. + +E: Incorrect args for bond coefficients + +Self-explanatory. Check the input script or data file. + +W: Use special bonds = 0,1,1 with bond style oxrna + +Most FENE models need this setting for the special_bonds command. + +W: FENE bond too long: %ld %g + +A FENE bond has stretched dangerously far. It's interaction strength +will be truncated to attempt to prevent the bond from blowing up. + +*/ diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp index 44413ee7f1..e698d8d906 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.cpp +++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp @@ -64,7 +64,7 @@ PairOxdna2Dh::~PairOxdna2Dh() compute vector COM-sugar-phosphate backbone interaction site in oxDNA2 ------------------------------------------------------------------------- */ void PairOxdna2Dh::compute_interaction_sites(double e1[3], - double e2[3], double r[3]) + double e2[3], double /*e3*/[3], double r[3]) { double d_cs_x=-0.34, d_cs_y=+0.3408; @@ -125,7 +125,7 @@ void PairOxdna2Dh::compute(int eflag, int vflag) MathExtra::q_to_exyz(qa,ax,ay,az); // vector COM-backbone site a - compute_interaction_sites(ax,ay,ra_cs); + compute_interaction_sites(ax,ay,az,ra_cs); rtmp_s[0] = x[a][0] + ra_cs[0]; rtmp_s[1] = x[a][1] + ra_cs[1]; @@ -145,7 +145,7 @@ void PairOxdna2Dh::compute(int eflag, int vflag) MathExtra::q_to_exyz(qb,bx,by,bz); // vector COM-backbone site b - compute_interaction_sites(bx,by,rb_cs); + compute_interaction_sites(bx,by,bz,rb_cs); // vector backbone site b to a delr[0] = rtmp_s[0] - x[b][0] - rb_cs[0]; diff --git a/src/USER-CGDNA/pair_oxdna2_dh.h b/src/USER-CGDNA/pair_oxdna2_dh.h index 7c907168e3..2a41524126 100644 --- a/src/USER-CGDNA/pair_oxdna2_dh.h +++ b/src/USER-CGDNA/pair_oxdna2_dh.h @@ -28,7 +28,8 @@ class PairOxdna2Dh : public Pair { public: PairOxdna2Dh(class LAMMPS *); virtual ~PairOxdna2Dh(); - virtual void compute_interaction_sites(double *, double *, double *); + virtual void compute_interaction_sites(double *, double *, double *, + double *); virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.h b/src/USER-CGDNA/pair_oxdna_coaxstk.h index e89e9bdbaa..79c8fa24ed 100644 --- a/src/USER-CGDNA/pair_oxdna_coaxstk.h +++ b/src/USER-CGDNA/pair_oxdna_coaxstk.h @@ -14,6 +14,7 @@ #ifdef PAIR_CLASS PairStyle(oxdna/coaxstk,PairOxdnaCoaxstk) +PairStyle(oxrna2/coaxstk,PairOxdnaCoaxstk) #else diff --git a/src/USER-CGDNA/pair_oxrna2_dh.cpp b/src/USER-CGDNA/pair_oxrna2_dh.cpp new file mode 100644 index 0000000000..045a6aa6bc --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_dh.cpp @@ -0,0 +1,47 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +#include "pair_oxrna2_dh.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Dh::PairOxrna2Dh(LAMMPS *lmp) : PairOxdna2Dh(lmp) +{ + +} + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Dh::~PairOxrna2Dh() +{ + +} + +/* ---------------------------------------------------------------------- + compute vector COM-sugar-phosphate backbone interaction site in oxRNA2 +------------------------------------------------------------------------- */ +void PairOxrna2Dh::compute_interaction_sites(double e1[3], double /*e2*/[3], + double e3[3], double r[3]) +{ + double d_cs_x=-0.4, d_cs_z=+0.2; + + r[0] = d_cs_x*e1[0] + d_cs_z*e3[0]; + r[1] = d_cs_x*e1[1] + d_cs_z*e3[1]; + r[2] = d_cs_x*e1[2] + d_cs_z*e3[2]; + +} diff --git a/src/USER-CGDNA/pair_oxrna2_dh.h b/src/USER-CGDNA/pair_oxrna2_dh.h new file mode 100644 index 0000000000..8ff4010113 --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_dh.h @@ -0,0 +1,53 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxrna2/dh,PairOxrna2Dh) + +#else + +#ifndef LMP_PAIR_OXRNA2_DH_H +#define LMP_PAIR_OXRNA2_DH_H + +#include "pair_oxdna2_dh.h" + +namespace LAMMPS_NS { + +class PairOxrna2Dh : public PairOxdna2Dh { + public: + PairOxrna2Dh(class LAMMPS *); + virtual ~PairOxrna2Dh(); + virtual void compute_interaction_sites(double *, double *, double *, + double *); + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-CGDNA/pair_oxrna2_excv.cpp b/src/USER-CGDNA/pair_oxrna2_excv.cpp new file mode 100644 index 0000000000..3c0194d636 --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_excv.cpp @@ -0,0 +1,55 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_oxrna2_excv.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Excv::PairOxrna2Excv(LAMMPS *lmp) : PairOxdnaExcv(lmp) +{ + +} + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Excv::~PairOxrna2Excv() +{ + +} + +/* ---------------------------------------------------------------------- + compute vector COM-excluded volume interaction sites in oxRNA2 +------------------------------------------------------------------------- */ +void PairOxrna2Excv::compute_interaction_sites(double e1[3], double /*e2*/[3], + double e3[3], double rs[3], double rb[3]) +{ + double d_cs_x=-0.4, d_cs_z=+0.2, d_cb=+0.4; + + rs[0] = d_cs_x*e1[0] + d_cs_z*e3[0]; + rs[1] = d_cs_x*e1[1] + d_cs_z*e3[1]; + rs[2] = d_cs_x*e1[2] + d_cs_z*e3[2]; + + rb[0] = d_cb*e1[0]; + rb[1] = d_cb*e1[1]; + rb[2] = d_cb*e1[2]; + +} diff --git a/src/USER-CGDNA/pair_oxrna2_excv.h b/src/USER-CGDNA/pair_oxrna2_excv.h new file mode 100644 index 0000000000..2dfb356203 --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_excv.h @@ -0,0 +1,52 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxrna2/excv,PairOxrna2Excv) + +#else + +#ifndef LMP_PAIR_OXRNA2_EXCV_H +#define LMP_PAIR_OXRNA2_EXCV_H + +#include "pair_oxdna_excv.h" + +namespace LAMMPS_NS { + +class PairOxrna2Excv : public PairOxdnaExcv { + public: + PairOxrna2Excv(class LAMMPS *); + virtual ~PairOxrna2Excv(); + virtual void compute_interaction_sites(double *, double *, + double *, double *, double *); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.cpp b/src/USER-CGDNA/pair_oxrna2_hbond.cpp new file mode 100644 index 0000000000..65f266ba36 --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_hbond.cpp @@ -0,0 +1,58 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +#include "pair_oxrna2_hbond.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Hbond::PairOxrna2Hbond(LAMMPS *lmp) : PairOxdnaHbond(lmp) +{ + single_enable = 0; + writedata = 1; + + // sequence-specific base-pairing strength + // A:0 C:1 G:2 U:3, 5'- [i][j] -3' + + alpha_hb[0][0] = 1.00000; + alpha_hb[0][1] = 1.00000; + alpha_hb[0][2] = 1.00000; + alpha_hb[0][3] = 0.94253; + + alpha_hb[1][0] = 1.00000; + alpha_hb[1][1] = 1.00000; + alpha_hb[1][2] = 1.22288; + alpha_hb[1][3] = 1.00000; + + alpha_hb[2][0] = 1.00000; + alpha_hb[2][1] = 1.22288; + alpha_hb[2][2] = 1.00000; + alpha_hb[2][3] = 0.58655; + + alpha_hb[3][0] = 0.94253; + alpha_hb[3][1] = 1.00000; + alpha_hb[3][2] = 0.58655; + alpha_hb[3][3] = 1.00000; + +} + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Hbond::~PairOxrna2Hbond() +{ + +} diff --git a/src/USER-CGDNA/pair_oxrna2_hbond.h b/src/USER-CGDNA/pair_oxrna2_hbond.h new file mode 100644 index 0000000000..3386cc23ec --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_hbond.h @@ -0,0 +1,50 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxrna2/hbond,PairOxrna2Hbond) + +#else + +#ifndef LMP_PAIR_OXRNA2_HBOND_H +#define LMP_PAIR_OXRNA2_HBOND_H + +#include "pair_oxdna_hbond.h" + +namespace LAMMPS_NS { + +class PairOxrna2Hbond : public PairOxdnaHbond { + public: + PairOxrna2Hbond(class LAMMPS *); + virtual ~PairOxrna2Hbond(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-CGDNA/pair_oxrna2_stk.cpp b/src/USER-CGDNA/pair_oxrna2_stk.cpp new file mode 100644 index 0000000000..5fd32099f3 --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_stk.cpp @@ -0,0 +1,1435 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_oxrna2_stk.h" +#include "mf_oxdna.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "update.h" +#include "integrate.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" +#include "utils.h" +#include "atom_vec_ellipsoid.h" +#include "math_extra.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MFOxdna; + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Stk::PairOxrna2Stk(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + writedata = 1; + + // sequence-specific stacking strength + // A:0 C:1 G:2 U:3, 5'- [i][j] -3' + + eta_st[0][0] = 0.93851; + eta_st[0][1] = 1.12901; + eta_st[0][2] = 1.15626; + eta_st[0][3] = 0.88850; + + eta_st[1][0] = 0.86331; + eta_st[1][1] = 1.05060; + eta_st[1][2] = 0.90982; + eta_st[1][3] = 0.83252; + + eta_st[2][0] = 0.99407; + eta_st[2][1] = 1.14333; + eta_st[2][2] = 1.06573; + eta_st[2][3] = 0.91705; + + eta_st[3][0] = 0.98804; + eta_st[3][1] = 1.04949; + eta_st[3][2] = 1.12063; + eta_st[3][3] = 0.83818; + +} + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Stk::~PairOxrna2Stk() +{ + if (allocated) { + + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(epsilon_st); + memory->destroy(a_st); + memory->destroy(cut_st_0); + memory->destroy(cut_st_c); + memory->destroy(cut_st_lo); + memory->destroy(cut_st_hi); + memory->destroy(cut_st_lc); + memory->destroy(cut_st_hc); + memory->destroy(b_st_lo); + memory->destroy(b_st_hi); + memory->destroy(shift_st); + memory->destroy(cutsq_st_hc); + + memory->destroy(a_st5); + memory->destroy(theta_st5_0); + memory->destroy(dtheta_st5_ast); + memory->destroy(b_st5); + memory->destroy(dtheta_st5_c); + + memory->destroy(a_st6); + memory->destroy(theta_st6_0); + memory->destroy(dtheta_st6_ast); + memory->destroy(b_st6); + memory->destroy(dtheta_st6_c); + + memory->destroy(a_st9); + memory->destroy(theta_st9_0); + memory->destroy(dtheta_st9_ast); + memory->destroy(b_st9); + memory->destroy(dtheta_st9_c); + + memory->destroy(a_st10); + memory->destroy(theta_st10_0); + memory->destroy(dtheta_st10_ast); + memory->destroy(b_st10); + memory->destroy(dtheta_st10_c); + + memory->destroy(a_st1); + memory->destroy(cosphi_st1_ast); + memory->destroy(b_st1); + memory->destroy(cosphi_st1_c); + memory->destroy(a_st2); + memory->destroy(cosphi_st2_ast); + memory->destroy(b_st2); + memory->destroy(cosphi_st2_c); + + } +} + +/* ---------------------------------------------------------------------- + tally energy and virial into global and per-atom accumulators + + NOTE: Although this is a pair style interaction, the algorithm below + follows the virial incrementation of the bond style. This is because + the bond topology is used in the main compute loop. +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::ev_tally_xyz(int i, int j, int nlocal, int newton_bond, + double evdwl, + double fx, double fy, double fz, + double delx, double dely, double delz) +{ + double evdwlhalf,v[6]; + + if (eflag_either) { + if (eflag_global) { + if (newton_bond) eng_vdwl += evdwl; + else { + evdwlhalf = 0.5*evdwl; + if (i < nlocal) eng_vdwl += evdwlhalf; + if (j < nlocal) eng_vdwl += evdwlhalf; + } + } + if (eflag_atom) { + evdwlhalf = 0.5*evdwl; + if (newton_bond || i < nlocal) eatom[i] += evdwlhalf; + if (newton_bond || j < nlocal) eatom[j] += evdwlhalf; + } + } + + if (vflag_either) { + v[0] = delx*fx; + v[1] = dely*fy; + v[2] = delz*fz; + v[3] = delx*fy; + v[4] = delx*fz; + v[5] = dely*fz; + + if (vflag_global) { + if (newton_bond) { + virial[0] += v[0]; + virial[1] += v[1]; + virial[2] += v[2]; + virial[3] += v[3]; + virial[4] += v[4]; + virial[5] += v[5]; + } else { + if (i < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + if (j < nlocal) { + virial[0] += 0.5*v[0]; + virial[1] += 0.5*v[1]; + virial[2] += 0.5*v[2]; + virial[3] += 0.5*v[3]; + virial[4] += 0.5*v[4]; + virial[5] += 0.5*v[5]; + } + } + } + + if (vflag_atom) { + if (newton_bond || i < nlocal) { + vatom[i][0] += 0.5*v[0]; + vatom[i][1] += 0.5*v[1]; + vatom[i][2] += 0.5*v[2]; + vatom[i][3] += 0.5*v[3]; + vatom[i][4] += 0.5*v[4]; + vatom[i][5] += 0.5*v[5]; + } + if (newton_bond || j < nlocal) { + vatom[j][0] += 0.5*v[0]; + vatom[j][1] += 0.5*v[1]; + vatom[j][2] += 0.5*v[2]; + vatom[j][3] += 0.5*v[3]; + vatom[j][4] += 0.5*v[4]; + vatom[j][5] += 0.5*v[5]; + } + } + } +} + +/* ---------------------------------------------------------------------- + compute function for oxRNA2 pair interactions + s=sugar-phosphate backbone site, b=base site, st=stacking site +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::compute(int eflag, int vflag) +{ + + double delf[3],delta[3],deltb[3]; // force, torque increment; + double evdwl,fpair,finc,tpair; + double delr_ss[3],delr_ss_norm[3],rsq_ss,r_ss,rinv_ss; + double delr_st[3],delr_st_norm[3],rsq_st,r_st,rinv_st; + double theta5p,t5pdir[3],cost5p; + double theta6p,t6pdir[3],cost6p; + double theta9,t9dir[3],cost9; + double theta10,t10dir[3],cost10; + double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3]; + + // distances COM-backbone site, COM-3' and COM-5' stacking site + double d_cs_x=-0.4, d_cs_z=+0.2; + double d_cst_x_3p=+0.4, d_cst_y_3p=+0.1; + double d_cst_x_5p=+0.124906078525, d_cst_y_5p=-0.00866274917473; + + // 3' and p5' auxiliary vectors + double d3p_x=-0.462510,d3p_y=-0.528218,d3p_z=+0.712089; + double d5p_x=-0.104402,d5p_y=-0.841783,d5p_z=+0.529624; + double aux3p[3], aux5p[3]; + + // vectors COM-backbone site, COM-stacking site in lab frame + double ra_cs[3],ra_cst[3]; + double rb_cs[3],rb_cst[3]; + + // quaternions and Cartesian unit vectors in lab frame + double *qa,ax[3],ay[3],az[3]; + double *qb,bx[3],by[3],bz[3]; + + double **x = atom->x; + double **f = atom->f; + double **torque = atom->torque; + int *type = atom->type; + + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + int **bondlist = neighbor->bondlist; + int nbondlist = neighbor->nbondlist; + + AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + + int a,b,in,atype,btype; + + double f1,f4t5,f4t6,f4t9,f4t10,f5c1,f5c2; + double df1,df4t5,df4t6,df4t9,df4t10,df5c1,df5c2; + double tptofp; + + evdwl = 0.0; + ev_init(eflag,vflag); + + // loop over stacking interaction neighbors using bond topology + + for (in = 0; in < nbondlist; in++) { + + a = bondlist[in][1]; + b = bondlist[in][0]; + + qa=bonus[a].quat; + MathExtra::q_to_exyz(qa,ax,ay,az); + qb=bonus[b].quat; + MathExtra::q_to_exyz(qb,bx,by,bz); + + // vector COM a - 3'-stacking site a + ra_cst[0] = d_cst_x_3p*ax[0] + d_cst_y_3p*ay[0]; + ra_cst[1] = d_cst_x_3p*ax[1] + d_cst_y_3p*ay[1]; + ra_cst[2] = d_cst_x_3p*ax[2] + d_cst_y_3p*ay[2]; + + // vector COM b - 5'-stacking site b + rb_cst[0] = d_cst_x_5p*bx[0] + d_cst_y_5p*by[0]; + rb_cst[1] = d_cst_x_5p*bx[1] + d_cst_y_5p*by[1]; + rb_cst[2] = d_cst_x_5p*bx[2] + d_cst_y_5p*by[2]; + + // vector 5'-stacking site b to 3'-stacking site a + delr_st[0] = x[a][0] + ra_cst[0] - x[b][0] - rb_cst[0]; + delr_st[1] = x[a][1] + ra_cst[1] - x[b][1] - rb_cst[1]; + delr_st[2] = x[a][2] + ra_cst[2] - x[b][2] - rb_cst[2]; + + // test for directionality of vector b to a + tptofp = MFOxdna::is_3pto5p(delr_st,bz); + + // if b to a is 5' to 3' we need to swap roles of a and b + if (tptofp == -1) { + + std::swap(a,b); + std::swap(ax,bx); + std::swap(ay,by); + std::swap(az,bz); + + } + + // a now in 5' direction, b in 3' direction + atype = type[a]; + btype = type[b]; + + // calculate again + // vector COM a - 3'-stacking site a + ra_cst[0] = d_cst_x_3p*ax[0] + d_cst_y_3p*ay[0]; + ra_cst[1] = d_cst_x_3p*ax[1] + d_cst_y_3p*ay[1]; + ra_cst[2] = d_cst_x_3p*ax[2] + d_cst_y_3p*ay[2]; + + // vector COM b - 5'-stacking site b + rb_cst[0] = d_cst_x_5p*bx[0] + d_cst_y_5p*by[0]; + rb_cst[1] = d_cst_x_5p*bx[1] + d_cst_y_5p*by[1]; + rb_cst[2] = d_cst_x_5p*bx[2] + d_cst_y_5p*by[2]; + + // vector 5'-stacking site b to 3'-stacking site a + delr_st[0] = x[a][0] + ra_cst[0] - x[b][0] - rb_cst[0]; + delr_st[1] = x[a][1] + ra_cst[1] - x[b][1] - rb_cst[1]; + delr_st[2] = x[a][2] + ra_cst[2] - x[b][2] - rb_cst[2]; + + rsq_st = delr_st[0]*delr_st[0] + delr_st[1]*delr_st[1] + delr_st[2]*delr_st[2]; + r_st = sqrt(rsq_st); + rinv_st = 1.0/r_st; + + delr_st_norm[0] = delr_st[0] * rinv_st; + delr_st_norm[1] = delr_st[1] * rinv_st; + delr_st_norm[2] = delr_st[2] * rinv_st; + + // vector COM a - backbone site a + ra_cs[0] = d_cs_x*ax[0] + d_cs_z*az[0]; + ra_cs[1] = d_cs_x*ax[1] + d_cs_z*az[1]; + ra_cs[2] = d_cs_x*ax[2] + d_cs_z*az[2]; + + // vector COM b - backbone site b + rb_cs[0] = d_cs_x*bx[0] + d_cs_z*bz[0]; + rb_cs[1] = d_cs_x*bx[1] + d_cs_z*bz[1]; + rb_cs[2] = d_cs_x*bx[2] + d_cs_z*bz[2]; + + // vector backbone site b to a + delr_ss[0] = (x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]); + delr_ss[1] = (x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1]); + delr_ss[2] = (x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2]); + + rsq_ss = delr_ss[0]*delr_ss[0] + delr_ss[1]*delr_ss[1] + delr_ss[2]*delr_ss[2]; + r_ss = sqrt(rsq_ss); + rinv_ss = 1.0/r_ss; + + delr_ss_norm[0] = delr_ss[0] * rinv_ss; + delr_ss_norm[1] = delr_ss[1] * rinv_ss; + delr_ss_norm[2] = delr_ss[2] * rinv_ss; + + f1 = F1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype], + cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype], + b_st_lo[atype][btype], b_st_hi[atype][btype], shift_st[atype][btype]); + + // early rejection criterium + if (f1) { + + // theta5 angle and correction + cost5p = MathExtra::dot3(delr_st_norm,az); + if (cost5p > 1.0) cost5p = 1.0; + if (cost5p < -1.0) cost5p = -1.0; + theta5p = acos(cost5p); + + f4t5 = F4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype], + b_st5[atype][btype], dtheta_st5_c[atype][btype]); + + // early rejection criterium + if (f4t5) { + + cost6p = MathExtra::dot3(delr_st_norm,bz); + if (cost6p > 1.0) cost6p = 1.0; + if (cost6p < -1.0) cost6p = -1.0; + theta6p = acos(cost6p); + + aux3p[0] = d3p_x * ax[0] + d3p_y * ay[0] + d3p_z * az[0]; + aux3p[1] = d3p_x * ax[1] + d3p_y * ay[1] + d3p_z * az[1]; + aux3p[2] = d3p_x * ax[2] + d3p_y * ay[2] + d3p_z * az[2]; + + aux5p[0] = d5p_x * bx[0] + d5p_y * by[0] + d5p_z * bz[0]; + aux5p[1] = d5p_x * bx[1] + d5p_y * by[1] + d5p_z * bz[1]; + aux5p[2] = d5p_x * bx[2] + d5p_y * by[2] + d5p_z * bz[2]; + + cost9 = MathExtra::dot3(delr_ss_norm,aux3p); + if (cost9 > 1.0) cost9 = 1.0; + if (cost9 < -1.0) cost9 = -1.0; + theta9 = acos(cost9); + + cost10 = MathExtra::dot3(delr_ss_norm,aux5p); + if (cost10 > 1.0) cost10 = 1.0; + if (cost10 < -1.0) cost10 = -1.0; + theta10 = acos(cost10); + + cosphi1 = MathExtra::dot3(delr_ss_norm,ay); + if (cosphi1 > 1.0) cosphi1 = 1.0; + if (cosphi1 < -1.0) cosphi1 = -1.0; + + cosphi2 = MathExtra::dot3(delr_ss_norm,by); + if (cosphi2 > 1.0) cosphi2 = 1.0; + if (cosphi2 < -1.0) cosphi2 = -1.0; + + f4t6 = F4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype], + b_st6[atype][btype], dtheta_st6_c[atype][btype]); + + f4t9 = F4(theta9, a_st9[atype][btype], theta_st9_0[atype][btype], dtheta_st9_ast[atype][btype], + b_st9[atype][btype], dtheta_st9_c[atype][btype]); + + f4t10 = F4(theta10, a_st10[atype][btype], theta_st10_0[atype][btype], dtheta_st10_ast[atype][btype], + b_st10[atype][btype], dtheta_st10_c[atype][btype]); + + f5c1 = F5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype], + cosphi_st1_c[atype][btype]); + + f5c2 = F5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype], + cosphi_st2_c[atype][btype]); + + + evdwl = f1 * f4t5 * f4t6 * f4t9 * f4t10 * f5c1 * f5c2; + + // early rejection criterium + if (evdwl) { + + df1 = DF1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype], + cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype], + b_st_lo[atype][btype], b_st_hi[atype][btype]); + + df4t5 = DF4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype], + b_st5[atype][btype], dtheta_st5_c[atype][btype])/sin(theta5p); + + df4t6 = DF4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype], + b_st6[atype][btype], dtheta_st6_c[atype][btype])/sin(theta6p); + + df4t9 = DF4(theta9, a_st9[atype][btype], theta_st9_0[atype][btype], dtheta_st9_ast[atype][btype], + b_st9[atype][btype], dtheta_st9_c[atype][btype])/sin(theta9); + + df4t10 = DF4(theta10, a_st10[atype][btype], theta_st10_0[atype][btype], dtheta_st10_ast[atype][btype], + b_st10[atype][btype], dtheta_st10_c[atype][btype])/sin(theta10); + + df5c1 = DF5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype], + cosphi_st1_c[atype][btype]); + + df5c2 = DF5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype], + cosphi_st2_c[atype][btype]); + + + // force, torque and virial contribution for forces between stacking sites + + fpair = 0.0; + + delf[0] = 0.0; + delf[1] = 0.0; + delf[2] = 0.0; + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // radial force + finc = -df1 * f4t5 * f4t6 * f4t9 * f4t10 * f5c1 * f5c2; + fpair += finc; + + delf[0] += delr_st[0] * finc; + delf[1] += delr_st[1] * finc; + delf[2] += delr_st[2] * finc; + + // theta5p force + if (theta5p) { + + finc = -f1 * df4t5 * f4t6 * f4t9 * f4t10 * f5c1 * f5c2 * rinv_st; + fpair += finc; + + delf[0] += (delr_st_norm[0]*cost5p - az[0]) * finc; + delf[1] += (delr_st_norm[1]*cost5p - az[1]) * finc; + delf[2] += (delr_st_norm[2]*cost5p - az[2]) * finc; + + } + + // theta6p force + if (theta6p) { + + finc = -f1 * f4t5 * df4t6 * f4t9 * f4t10 * f5c1 * f5c2 * rinv_st; + fpair += finc; + + delf[0] += (delr_st_norm[0]*cost6p - bz[0]) * finc; + delf[1] += (delr_st_norm[1]*cost6p - bz[1]) * finc; + delf[2] += (delr_st_norm[2]*cost6p - bz[2]) * finc; + + } + + // increment forces and torques + + if (newton_bond || a < nlocal) { + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cst,delf,delta); + + } + if (newton_bond || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cst,delf,deltb); + + } + + if (newton_bond || a < nlocal) { + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + } + if (newton_bond || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + // increment energy and virial + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,evdwl, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + + // force, torque and virial contribution for forces between backbone sites + + fpair = 0.0; + + delf[0] = 0.0; + delf[1] = 0.0; + delf[2] = 0.0; + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // theta9 force + if (theta9) { + + finc = -f1 * f4t5 * f4t6 * df4t9 * f4t10 * f5c1 * f5c2 * rinv_ss; + fpair += finc; + + delf[0] += (delr_ss_norm[0]*cost9 - aux3p[0]) * finc; + delf[1] += (delr_ss_norm[1]*cost9 - aux3p[1]) * finc; + delf[2] += (delr_ss_norm[2]*cost9 - aux3p[2]) * finc; + + } + + // theta10 force + if (theta10) { + + finc = -f1 * f4t5 * f4t6 * f4t9 * df4t10 * f5c1 * f5c2 * rinv_ss; + fpair += finc; + + delf[0] += (delr_ss_norm[0]*cost10 - aux5p[0]) * finc; + delf[1] += (delr_ss_norm[1]*cost10 - aux5p[1]) * finc; + delf[2] += (delr_ss_norm[2]*cost10 - aux5p[2]) * finc; + + } + + // cosphi1 force + if (cosphi1) { + + finc = -f1 * f4t5 * f4t6 * f4t9 * f4t10 * df5c1 * f5c2 * rinv_ss; + fpair += finc; + + delf[0] += (delr_ss_norm[0]*cosphi1 - ay[0]) * finc; + delf[1] += (delr_ss_norm[1]*cosphi1 - ay[1]) * finc; + delf[2] += (delr_ss_norm[2]*cosphi1 - ay[2]) * finc; + + } + + // cosphi2 force + if (cosphi2) { + + finc = -f1 * f4t5 * f4t6 * f4t9 * f4t10 * f5c1 * df5c2 * rinv_ss; + fpair += finc; + + delf[0] += (delr_ss_norm[0]*cosphi2 - by[0]) * finc; + delf[1] += (delr_ss_norm[1]*cosphi2 - by[1]) * finc; + delf[2] += (delr_ss_norm[2]*cosphi2 - by[2]) * finc; + + } + + // increment forces and torques + + if (newton_bond || a < nlocal) { + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_cs,delf,delta); + + } + if (newton_bond || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + MathExtra::cross3(rb_cs,delf,deltb); + + } + + if (newton_bond || a < nlocal) { + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + } + if (newton_bond || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + // increment virial only + if (evflag) ev_tally_xyz(a,b,nlocal,newton_bond,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + + // pure torques not expressible as r x f + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // theta5p torque + if (theta5p) { + + tpair = -f1 * df4t5 * f4t6 * f4t9 * f4t10 * f5c1 * f5c2; + MathExtra::cross3(delr_st_norm,az,t5pdir); + + delta[0] += t5pdir[0] * tpair; + delta[1] += t5pdir[1] * tpair; + delta[2] += t5pdir[2] * tpair; + + } + + // theta6p torque + if (theta6p) { + + tpair = -f1 * f4t5 * df4t6 * f4t9 * f4t10 * f5c1 * f5c2; + MathExtra::cross3(delr_st_norm,bz,t6pdir); + + deltb[0] -= t6pdir[0] * tpair; + deltb[1] -= t6pdir[1] * tpair; + deltb[2] -= t6pdir[2] * tpair; + + } + + // theta9 torque + if (theta9) { + + tpair = -f1 * f4t5 * f4t6 * df4t9 * f4t10 * f5c1 * f5c2; + MathExtra::cross3(delr_ss_norm,aux3p,t9dir); + + delta[0] += t9dir[0] * tpair; + delta[1] += t9dir[1] * tpair; + delta[2] += t9dir[2] * tpair; + + } + + // theta10 torque + if (theta10) { + + tpair = -f1 * f4t5 * f4t6 * f4t9 * df4t10 * f5c1 * f5c2; + MathExtra::cross3(delr_ss_norm,aux5p,t10dir); + + deltb[0] -= t10dir[0] * tpair; + deltb[1] -= t10dir[1] * tpair; + deltb[2] -= t10dir[2] * tpair; + + } + + // cosphi1 torque + if (cosphi1) { + + tpair = -f1 * f4t5 * f4t6 * f4t9 * f4t10 * df5c1 * f5c2; + MathExtra::cross3(delr_ss_norm,ay,cosphi1dir); + + delta[0] += cosphi1dir[0] * tpair; + delta[1] += cosphi1dir[1] * tpair; + delta[2] += cosphi1dir[2] * tpair; + + } + + // cosphi2 torque + if (cosphi2) { + + tpair = -f1 * f4t5 * f4t6 * f4t9 * f4t10 * f5c1 * df5c2; + MathExtra::cross3(delr_ss_norm,by,cosphi2dir); + + deltb[0] -= cosphi2dir[0] * tpair; + deltb[1] -= cosphi2dir[1] * tpair; + deltb[2] -= cosphi2dir[2] * tpair; + + } + + // increment torques + if (newton_bond || a < nlocal) { + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + } + if (newton_bond || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + } + } + } + // end early rejection criteria + + } + // end stacking interaction + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(epsilon_st,n+1,n+1,"pair:epsilon_st"); + memory->create(a_st,n+1,n+1,"pair:a_st"); + memory->create(cut_st_0,n+1,n+1,"pair:cut_st_0"); + memory->create(cut_st_c,n+1,n+1,"pair:cut_st_c"); + memory->create(cut_st_lo,n+1,n+1,"pair:cut_st_lo"); + memory->create(cut_st_hi,n+1,n+1,"pair:cut_st_hi"); + memory->create(cut_st_lc,n+1,n+1,"pair:cut_st_lc"); + memory->create(cut_st_hc,n+1,n+1,"pair:cut_st_hc"); + memory->create(b_st_lo,n+1,n+1,"pair:b_st_lo"); + memory->create(b_st_hi,n+1,n+1,"pair:b_st_hi"); + memory->create(shift_st,n+1,n+1,"pair:shift_st"); + memory->create(cutsq_st_hc,n+1,n+1,"pair:cutsq_st_hc"); + + memory->create(a_st5,n+1,n+1,"pair:a_st5"); + memory->create(theta_st5_0,n+1,n+1,"pair:theta_st5_0"); + memory->create(dtheta_st5_ast,n+1,n+1,"pair:dtheta_st5_ast"); + memory->create(b_st5,n+1,n+1,"pair:b_st5"); + memory->create(dtheta_st5_c,n+1,n+1,"pair:dtheta_st5_c"); + + memory->create(a_st6,n+1,n+1,"pair:a_st6"); + memory->create(theta_st6_0,n+1,n+1,"pair:theta_st6_0"); + memory->create(dtheta_st6_ast,n+1,n+1,"pair:dtheta_st6_ast"); + memory->create(b_st6,n+1,n+1,"pair:b_st6"); + memory->create(dtheta_st6_c,n+1,n+1,"pair:dtheta_st6_c"); + + memory->create(a_st9,n+1,n+1,"pair:a_st9"); + memory->create(theta_st9_0,n+1,n+1,"pair:theta_st9_0"); + memory->create(dtheta_st9_ast,n+1,n+1,"pair:dtheta_st9_ast"); + memory->create(b_st9,n+1,n+1,"pair:b_st9"); + memory->create(dtheta_st9_c,n+1,n+1,"pair:dtheta_st9_c"); + + memory->create(a_st10,n+1,n+1,"pair:a_st10"); + memory->create(theta_st10_0,n+1,n+1,"pair:theta_st10_0"); + memory->create(dtheta_st10_ast,n+1,n+1,"pair:dtheta_st10_ast"); + memory->create(b_st10,n+1,n+1,"pair:b_st10"); + memory->create(dtheta_st10_c,n+1,n+1,"pair:dtheta_st10_c"); + + memory->create(a_st1,n+1,n+1,"pair:a_st1"); + memory->create(cosphi_st1_ast,n+1,n+1,"pair:cosphi_st1_ast"); + memory->create(b_st1,n+1,n+1,"pair:b_st1"); + memory->create(cosphi_st1_c,n+1,n+1,"pair:cosphi_st1_c"); + memory->create(a_st2,n+1,n+1,"pair:a_st2"); + memory->create(cosphi_st2_ast,n+1,n+1,"pair:cosphi_st2_ast"); + memory->create(b_st2,n+1,n+1,"pair:b_st2"); + memory->create(cosphi_st2_c,n+1,n+1,"pair:cosphi_st2_c"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::settings(int narg, char **/*arg*/) +{ + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + +} + +/* ---------------------------------------------------------------------- + return temperature dependent oxRNA stacking strength +------------------------------------------------------------------------- */ + +double PairOxrna2Stk::stacking_strength(double xi_st, double kappa_st, double T) +{ + double eps; + + eps = xi_st + kappa_st * T; + + return eps; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::coeff(int narg, char **arg) +{ + int count; + + if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/stk"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // stacking interaction + count = 0; + + double T, epsilon_st_one, xi_st_one, kappa_st_one, a_st_one, b_st_lo_one, b_st_hi_one; + double cut_st_0_one, cut_st_c_one, cut_st_lo_one, cut_st_hi_one; + double cut_st_lc_one, cut_st_hc_one, tmp, shift_st_one; + + double a_st5_one, theta_st5_0_one, dtheta_st5_ast_one; + double b_st5_one, dtheta_st5_c_one; + + double a_st6_one, theta_st6_0_one, dtheta_st6_ast_one; + double b_st6_one, dtheta_st6_c_one; + + double a_st9_one, theta_st9_0_one, dtheta_st9_ast_one; + double b_st9_one, dtheta_st9_c_one; + + double a_st10_one, theta_st10_0_one, dtheta_st10_ast_one; + double b_st10_one, dtheta_st10_c_one; + + double a_st1_one, cosphi_st1_ast_one, b_st1_one, cosphi_st1_c_one; + double a_st2_one, cosphi_st2_ast_one, b_st2_one, cosphi_st2_c_one; + + if (strcmp(arg[2], "seqav") != 0 && strcmp(arg[2], "seqdep") != 0) { + error->all(FLERR,"Incorrect setting, select seqav or seqdep in oxrna2/stk"); + } + if (strcmp(arg[2],"seqav") == 0) seqdepflag = 0; + if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1; + + T = force->numeric(FLERR,arg[3]); + xi_st_one = force->numeric(FLERR,arg[4]); + kappa_st_one = force->numeric(FLERR,arg[5]); + epsilon_st_one = stacking_strength(xi_st_one, kappa_st_one, T); + + a_st_one = force->numeric(FLERR,arg[6]); + cut_st_0_one = force->numeric(FLERR,arg[7]); + cut_st_c_one = force->numeric(FLERR,arg[8]); + cut_st_lo_one = force->numeric(FLERR,arg[9]); + cut_st_hi_one = force->numeric(FLERR,arg[10]); + + a_st5_one = force->numeric(FLERR,arg[11]); + theta_st5_0_one = force->numeric(FLERR,arg[12]); + dtheta_st5_ast_one = force->numeric(FLERR,arg[13]); + a_st6_one = force->numeric(FLERR,arg[14]); + theta_st6_0_one = force->numeric(FLERR,arg[15]); + dtheta_st6_ast_one = force->numeric(FLERR,arg[16]); + + a_st9_one = force->numeric(FLERR,arg[17]); + theta_st9_0_one = force->numeric(FLERR,arg[18]); + dtheta_st9_ast_one = force->numeric(FLERR,arg[19]); + a_st10_one = force->numeric(FLERR,arg[20]); + theta_st10_0_one = force->numeric(FLERR,arg[21]); + dtheta_st10_ast_one = force->numeric(FLERR,arg[22]); + + a_st1_one = force->numeric(FLERR,arg[23]); + cosphi_st1_ast_one = force->numeric(FLERR,arg[24]); + a_st2_one = force->numeric(FLERR,arg[25]); + cosphi_st2_ast_one = force->numeric(FLERR,arg[26]); + + b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* + 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* + (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/ + (4*((1-exp(-a_st_one*(cut_st_lo_one -cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))- + (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one))))); + + cut_st_lc_one = cut_st_lo_one - a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* + (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/b_st_lo_one; + + b_st_hi_one = 2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))* + 2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))* + (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/ + (4*((1-exp(-a_st_one*(cut_st_hi_one -cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))- + (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))* + (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one))))); + + cut_st_hc_one = cut_st_hi_one - a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))* + (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/b_st_hi_one; + + tmp = 1 - exp(-(cut_st_c_one-cut_st_0_one) * a_st_one); + shift_st_one = epsilon_st_one * tmp * tmp; + + b_st5_one = a_st5_one*a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one/(1-a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one); + dtheta_st5_c_one = 1/(a_st5_one*dtheta_st5_ast_one); + + b_st6_one = a_st6_one*a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one/(1-a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one); + dtheta_st6_c_one = 1/(a_st6_one*dtheta_st6_ast_one); + + b_st9_one = a_st9_one*a_st9_one*dtheta_st9_ast_one*dtheta_st9_ast_one/(1-a_st9_one*dtheta_st9_ast_one*dtheta_st9_ast_one); + dtheta_st9_c_one = 1/(a_st9_one*dtheta_st9_ast_one); + + b_st10_one = a_st10_one*a_st10_one*dtheta_st10_ast_one*dtheta_st10_ast_one/(1-a_st10_one*dtheta_st10_ast_one*dtheta_st10_ast_one); + dtheta_st10_c_one = 1/(a_st10_one*dtheta_st10_ast_one); + + b_st1_one = a_st1_one*a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one/(1-a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one); + cosphi_st1_c_one=1/(a_st1_one*cosphi_st1_ast_one); + + b_st2_one = a_st2_one*a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one/(1-a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one); + cosphi_st2_c_one=1/(a_st2_one*cosphi_st2_ast_one); + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + + epsilon_st[i][j] = epsilon_st_one; + if (seqdepflag) epsilon_st[i][j] *= eta_st[i-1][j-1]; + a_st[i][j] = a_st_one; + cut_st_0[i][j] = cut_st_0_one; + cut_st_c[i][j] = cut_st_c_one; + cut_st_lo[i][j] = cut_st_lo_one; + cut_st_hi[i][j] = cut_st_hi_one; + cut_st_lc[i][j] = cut_st_lc_one; + cut_st_hc[i][j] = cut_st_hc_one; + b_st_lo[i][j] = b_st_lo_one; + b_st_hi[i][j] = b_st_hi_one; + shift_st[i][j] = shift_st_one; + if (seqdepflag) shift_st[i][j] *= eta_st[i-1][j-1]; + + a_st5[i][j] = a_st5_one; + theta_st5_0[i][j] = theta_st5_0_one; + dtheta_st5_ast[i][j] = dtheta_st5_ast_one; + b_st5[i][j] = b_st5_one; + dtheta_st5_c[i][j] = dtheta_st5_c_one; + + a_st6[i][j] = a_st6_one; + theta_st6_0[i][j] = theta_st6_0_one; + dtheta_st6_ast[i][j] = dtheta_st6_ast_one; + b_st6[i][j] = b_st6_one; + dtheta_st6_c[i][j] = dtheta_st6_c_one; + + a_st9[i][j] = a_st9_one; + theta_st9_0[i][j] = theta_st9_0_one; + dtheta_st9_ast[i][j] = dtheta_st9_ast_one; + b_st9[i][j] = b_st9_one; + dtheta_st9_c[i][j] = dtheta_st9_c_one; + + a_st10[i][j] = a_st10_one; + theta_st10_0[i][j] = theta_st10_0_one; + dtheta_st10_ast[i][j] = dtheta_st10_ast_one; + b_st10[i][j] = b_st10_one; + dtheta_st10_c[i][j] = dtheta_st10_c_one; + + a_st1[i][j] = a_st1_one; + cosphi_st1_ast[i][j] = cosphi_st1_ast_one; + b_st1[i][j] = b_st1_one; + cosphi_st1_c[i][j] = cosphi_st1_c_one; + + a_st2[i][j] = a_st2_one; + cosphi_st2_ast[i][j] = cosphi_st2_ast_one; + b_st2[i][j] = b_st2_one; + cosphi_st2_c[i][j] = cosphi_st2_c_one; + + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); + +} + +/* ---------------------------------------------------------------------- + neighbor callback to inform pair style of neighbor list to use regular +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::init_list(int id, NeighList *ptr) +{ + if (id == 0) list = ptr; + if (id > 0) error->all(FLERR,"Respa not supported"); + +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairOxrna2Stk::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) { + error->all(FLERR,"Coefficient mixing not defined in oxRNA"); + } + if (offset_flag) { + error->all(FLERR,"Offset not supported in oxRNA"); + } + + if (seqdepflag) { + epsilon_st[j][i] = epsilon_st[i][j] / eta_st[i-1][j-1] * eta_st[j-1][i-1]; + } + else { + epsilon_st[j][i] = epsilon_st[i][j]; + } + a_st[j][i] = a_st[i][j]; + b_st_lo[j][i] = b_st_lo[i][j]; + b_st_hi[j][i] = b_st_hi[i][j]; + cut_st_0[j][i] = cut_st_0[i][j]; + cut_st_c[j][i] = cut_st_c[i][j]; + cut_st_lo[j][i] = cut_st_lo[i][j]; + cut_st_hi[j][i] = cut_st_hi[i][j]; + cut_st_lc[j][i] = cut_st_lc[i][j]; + cut_st_hc[j][i] = cut_st_hc[i][j]; + if (seqdepflag) { + shift_st[j][i] = shift_st[i][j] / eta_st[i-1][j-1] * eta_st[j-1][i-1]; + } + else { + shift_st[j][i] = shift_st[i][j]; + } + + a_st5[j][i] = a_st5[i][j]; + theta_st5_0[j][i] = theta_st5_0[i][j]; + dtheta_st5_ast[j][i] = dtheta_st5_ast[i][j]; + b_st5[j][i] = b_st5[i][j]; + dtheta_st5_c[j][i] = dtheta_st5_c[i][j]; + + a_st6[j][i] = a_st6[i][j]; + theta_st6_0[j][i] = theta_st6_0[i][j]; + dtheta_st6_ast[j][i] = dtheta_st6_ast[i][j]; + b_st6[j][i] = b_st6[i][j]; + dtheta_st6_c[j][i] = dtheta_st6_c[i][j]; + + a_st9[j][i] = a_st9[i][j]; + theta_st9_0[j][i] = theta_st9_0[i][j]; + dtheta_st9_ast[j][i] = dtheta_st9_ast[i][j]; + b_st9[j][i] = b_st9[i][j]; + dtheta_st9_c[j][i] = dtheta_st9_c[i][j]; + + a_st10[j][i] = a_st10[i][j]; + theta_st10_0[j][i] = theta_st10_0[i][j]; + dtheta_st10_ast[j][i] = dtheta_st10_ast[i][j]; + b_st10[j][i] = b_st10[i][j]; + dtheta_st10_c[j][i] = dtheta_st10_c[i][j]; + + a_st1[j][i] = a_st1[i][j]; + cosphi_st1_ast[j][i] = cosphi_st1_ast[i][j]; + b_st1[j][i] = b_st1[i][j]; + cosphi_st1_c[j][i] = cosphi_st1_c[i][j]; + + a_st2[j][i] = a_st2[i][j]; + cosphi_st2_ast[j][i] = cosphi_st2_ast[i][j]; + b_st2[j][i] = b_st2[i][j]; + cosphi_st2_c[j][i] = cosphi_st2_c[i][j]; + + cutsq_st_hc[i][j] = cut_st_hc[i][j]*cut_st_hc[i][j]; + cutsq_st_hc[j][i] = cutsq_st_hc[i][j]; + + // set the master list distance cutoff + return cut_st_hc[i][j]; + +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + + fwrite(&epsilon_st[i][j],sizeof(double),1,fp); + fwrite(&a_st[i][j],sizeof(double),1,fp); + fwrite(&cut_st_0[i][j],sizeof(double),1,fp); + fwrite(&cut_st_c[i][j],sizeof(double),1,fp); + fwrite(&cut_st_lo[i][j],sizeof(double),1,fp); + fwrite(&cut_st_hi[i][j],sizeof(double),1,fp); + fwrite(&cut_st_lc[i][j],sizeof(double),1,fp); + fwrite(&cut_st_hc[i][j],sizeof(double),1,fp); + fwrite(&b_st_lo[i][j],sizeof(double),1,fp); + fwrite(&b_st_hi[i][j],sizeof(double),1,fp); + fwrite(&shift_st[i][j],sizeof(double),1,fp); + + fwrite(&a_st5[i][j],sizeof(double),1,fp); + fwrite(&theta_st5_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st5_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st5[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st5_c[i][j],sizeof(double),1,fp); + + fwrite(&a_st6[i][j],sizeof(double),1,fp); + fwrite(&theta_st6_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st6_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st6[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st6_c[i][j],sizeof(double),1,fp); + + fwrite(&a_st9[i][j],sizeof(double),1,fp); + fwrite(&theta_st9_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st9_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st9[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st9_c[i][j],sizeof(double),1,fp); + + fwrite(&a_st10[i][j],sizeof(double),1,fp); + fwrite(&theta_st10_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st10_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st10[i][j],sizeof(double),1,fp); + fwrite(&dtheta_st10_c[i][j],sizeof(double),1,fp); + + fwrite(&a_st1[i][j],sizeof(double),1,fp); + fwrite(&cosphi_st1_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st1[i][j],sizeof(double),1,fp); + fwrite(&cosphi_st1_c[i][j],sizeof(double),1,fp); + fwrite(&a_st2[i][j],sizeof(double),1,fp); + fwrite(&cosphi_st2_ast[i][j],sizeof(double),1,fp); + fwrite(&b_st2[i][j],sizeof(double),1,fp); + fwrite(&cosphi_st2_c[i][j],sizeof(double),1,fp); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + + utils::sfread(FLERR,&epsilon_st[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&a_st[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_lc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_st_hc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&shift_st[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_st5[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_st5_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st5_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st5[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st5_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_st6[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_st6_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st6_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st6[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st6_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_st9[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_st9_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st9_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st9[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st9_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_st10[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_st10_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st10_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st10[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_st10_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_st1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_st1_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_st1_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&a_st2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_st2_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_st2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cosphi_st2_c[i][j],sizeof(double),1,fp,NULL,error); + + } + + MPI_Bcast(&epsilon_st[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&a_st[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_hi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_lc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_st_hc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st_hi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&shift_st[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_st5[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_st5_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st5_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st5[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st5_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_st6[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_st6_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st6_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st6[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st6_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_st9[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_st9_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st9_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st9[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st9_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_st10[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_st10_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st10_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st10[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_st10_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_st1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_st1_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_st1_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&a_st2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_st2_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_st2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cosphi_st2_c[i][j],1,MPI_DOUBLE,0,world); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::write_restart_settings(FILE *fp) +{ + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); + } + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\ + %g %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g\ + \n",i, + epsilon_st[i][i],a_st[i][i],cut_st_0[i][i],cut_st_c[i][i],cut_st_lo[i][i],cut_st_hi[i][i], + cut_st_lc[i][i],cut_st_hc[i][i],b_st_lo[i][i],b_st_hi[i][i],shift_st[i][i], + a_st5[i][i],theta_st5_0[i][i],dtheta_st5_ast[i][i],b_st5[i][i],dtheta_st5_c[i][i], + a_st6[i][i],theta_st6_0[i][i],dtheta_st6_ast[i][i],b_st6[i][i],dtheta_st6_c[i][i], + a_st9[i][i],theta_st9_0[i][i],dtheta_st9_ast[i][i],b_st9[i][i],dtheta_st9_c[i][i], + a_st10[i][i],theta_st10_0[i][i],dtheta_st10_ast[i][i],b_st10[i][i],dtheta_st10_c[i][i], + a_st1[i][i],cosphi_st1_ast[i][i],b_st1[i][i], cosphi_st1_c[i][i], + a_st2[i][i],cosphi_st2_ast[i][i],b_st2[i][i], cosphi_st2_c[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairOxrna2Stk::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d\ + %g %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g\ + \n",i,j, + epsilon_st[i][j],a_st[i][j],cut_st_0[i][j],cut_st_c[i][j],cut_st_lo[i][j],cut_st_hi[i][j], + cut_st_lc[i][j],cut_st_hc[i][j],b_st_lo[i][j],b_st_hi[i][j],shift_st[i][j], + a_st5[i][j],theta_st5_0[i][j],dtheta_st5_ast[i][j],b_st5[i][j],dtheta_st5_c[i][j], + a_st6[i][j],theta_st6_0[i][j],dtheta_st6_ast[i][j],b_st6[i][j],dtheta_st6_c[i][j], + a_st9[i][j],theta_st9_0[i][j],dtheta_st9_ast[i][j],b_st9[i][j],dtheta_st9_c[i][j], + a_st10[i][j],theta_st10_0[i][j],dtheta_st10_ast[i][j],b_st10[i][j],dtheta_st10_c[i][j], + a_st1[i][j],cosphi_st1_ast[i][j],b_st1[i][j],cosphi_st1_c[i][j], + a_st2[i][j],cosphi_st2_ast[i][j],b_st2[i][j],cosphi_st2_c[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +void *PairOxrna2Stk::extract(const char *str, int &dim) +{ + dim = 2; + + if (strcmp(str,"epsilon_st") == 0) return (void *) epsilon_st; + if (strcmp(str,"a_st") == 0) return (void *) a_st; + if (strcmp(str,"cut_st_0") == 0) return (void *) cut_st_0; + if (strcmp(str,"cut_st_c") == 0) return (void *) cut_st_c; + if (strcmp(str,"cut_st_lo") == 0) return (void *) cut_st_lo; + if (strcmp(str,"cut_st_hi") == 0) return (void *) cut_st_hi; + if (strcmp(str,"cut_st_lc") == 0) return (void *) cut_st_lc; + if (strcmp(str,"cut_st_hc") == 0) return (void *) cut_st_hc; + if (strcmp(str,"b_st_lo") == 0) return (void *) b_st_lo; + if (strcmp(str,"b_st_hi") == 0) return (void *) b_st_hi; + if (strcmp(str,"shift_st") == 0) return (void *) shift_st; + + if (strcmp(str,"a_st5") == 0) return (void *) a_st5; + if (strcmp(str,"theta_st5_0") == 0) return (void *) theta_st5_0; + if (strcmp(str,"dtheta_st5_ast") == 0) return (void *) dtheta_st5_ast; + if (strcmp(str,"b_st5") == 0) return (void *) b_st5; + if (strcmp(str,"dtheta_st5_c") == 0) return (void *) dtheta_st5_c; + + if (strcmp(str,"a_st6") == 0) return (void *) a_st6; + if (strcmp(str,"theta_st6_0") == 0) return (void *) theta_st6_0; + if (strcmp(str,"dtheta_st6_ast") == 0) return (void *) dtheta_st6_ast; + if (strcmp(str,"b_st6") == 0) return (void *) b_st6; + if (strcmp(str,"dtheta_st6_c") == 0) return (void *) dtheta_st6_c; + + if (strcmp(str,"a_st9") == 0) return (void *) a_st9; + if (strcmp(str,"theta_st9_0") == 0) return (void *) theta_st9_0; + if (strcmp(str,"dtheta_st9_ast") == 0) return (void *) dtheta_st9_ast; + if (strcmp(str,"b_st9") == 0) return (void *) b_st9; + if (strcmp(str,"dtheta_st9_c") == 0) return (void *) dtheta_st9_c; + + if (strcmp(str,"a_st10") == 0) return (void *) a_st10; + if (strcmp(str,"theta_st10_0") == 0) return (void *) theta_st10_0; + if (strcmp(str,"dtheta_st10_ast") == 0) return (void *) dtheta_st10_ast; + if (strcmp(str,"b_st10") == 0) return (void *) b_st10; + if (strcmp(str,"dtheta_st10_c") == 0) return (void *) dtheta_st10_c; + + if (strcmp(str,"a_st1") == 0) return (void *) a_st1; + if (strcmp(str,"cosphi_st1_ast") == 0) return (void *) cosphi_st1_ast; + if (strcmp(str,"b_st1") == 0) return (void *) b_st1; + if (strcmp(str,"cosphi_st1_c") == 0) return (void *) cosphi_st1_c; + + if (strcmp(str,"a_st2") == 0) return (void *) a_st2; + if (strcmp(str,"cosphi_st2_ast") == 0) return (void *) cosphi_st2_ast; + if (strcmp(str,"b_st2") == 0) return (void *) b_st2; + if (strcmp(str,"cosphi_st2_c") == 0) return (void *) cosphi_st2_c; + + return NULL; +} diff --git a/src/USER-CGDNA/pair_oxrna2_stk.h b/src/USER-CGDNA/pair_oxrna2_stk.h new file mode 100644 index 0000000000..519f7c0707 --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_stk.h @@ -0,0 +1,86 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxrna2/stk,PairOxrna2Stk) + +#else + +#ifndef LMP_PAIR_OXRNA2_STK_H +#define LMP_PAIR_OXRNA2_STK_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairOxrna2Stk : public Pair { + public: + PairOxrna2Stk(class LAMMPS *); + virtual ~PairOxrna2Stk(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_list(int, class NeighList *); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + void *extract(const char *, int &); + + protected: + // stacking interaction + double eta_st[4][4]; + double stacking_strength(double, double, double); + double **epsilon_st, **a_st, **cut_st_0, **cut_st_c; + double **cut_st_lo, **cut_st_hi; + double **cut_st_lc, **cut_st_hc, **b_st_lo, **b_st_hi, **shift_st; + double **cutsq_st_hc; + double **a_st5, **theta_st5_0, **dtheta_st5_ast; + double **b_st5, **dtheta_st5_c; + double **a_st6, **theta_st6_0, **dtheta_st6_ast; + double **b_st6, **dtheta_st6_c; + double **a_st9, **theta_st9_0, **dtheta_st9_ast; + double **b_st9, **dtheta_st9_c; + double **a_st10, **theta_st10_0, **dtheta_st10_ast; + double **b_st10, **dtheta_st10_c; + double **a_st1, **cosphi_st1_ast, **b_st1, **cosphi_st1_c; + double **a_st2, **cosphi_st2_ast, **b_st2, **cosphi_st2_c; + + int seqdepflag; + + virtual void allocate(); + void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.cpp b/src/USER-CGDNA/pair_oxrna2_xstk.cpp new file mode 100644 index 0000000000..f5207c53e7 --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_xstk.cpp @@ -0,0 +1,1079 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ + +#include "pair_oxrna2_xstk.h" +#include +#include +#include +#include "mf_oxdna.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" +#include "utils.h" +#include "atom_vec_ellipsoid.h" +#include "math_extra.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MFOxdna; + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Xstk::PairOxrna2Xstk(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairOxrna2Xstk::~PairOxrna2Xstk() +{ + if (allocated) { + + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(k_xst); + memory->destroy(cut_xst_0); + memory->destroy(cut_xst_c); + memory->destroy(cut_xst_lo); + memory->destroy(cut_xst_hi); + memory->destroy(cut_xst_lc); + memory->destroy(cut_xst_hc); + memory->destroy(cutsq_xst_hc); + memory->destroy(b_xst_lo); + memory->destroy(b_xst_hi); + + memory->destroy(a_xst1); + memory->destroy(theta_xst1_0); + memory->destroy(dtheta_xst1_ast); + memory->destroy(b_xst1); + memory->destroy(dtheta_xst1_c); + + memory->destroy(a_xst2); + memory->destroy(theta_xst2_0); + memory->destroy(dtheta_xst2_ast); + memory->destroy(b_xst2); + memory->destroy(dtheta_xst2_c); + + memory->destroy(a_xst3); + memory->destroy(theta_xst3_0); + memory->destroy(dtheta_xst3_ast); + memory->destroy(b_xst3); + memory->destroy(dtheta_xst3_c); + + memory->destroy(a_xst7); + memory->destroy(theta_xst7_0); + memory->destroy(dtheta_xst7_ast); + memory->destroy(b_xst7); + memory->destroy(dtheta_xst7_c); + + memory->destroy(a_xst8); + memory->destroy(theta_xst8_0); + memory->destroy(dtheta_xst8_ast); + memory->destroy(b_xst8); + memory->destroy(dtheta_xst8_c); + + } +} + +/* ---------------------------------------------------------------------- + compute function for oxDNA pair interactions + hb=hydrogen bonding site + + NOTE: The cross-stacking interaction takes place between hb sites +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::compute(int eflag, int vflag) +{ + + double delf[3],delta[3],deltb[3]; // force, torque increment; + double evdwl,fpair,finc,tpair,factor_lj; + double delr_hb[3],delr_hb_norm[3],rsq_hb,r_hb,rinv_hb; + double theta1,t1dir[3],cost1; + double theta2,t2dir[3],cost2; + double theta3,t3dir[3],cost3; + double theta4,theta4p,t4dir[3],cost4; + double theta7,theta7p,t7dir[3],cost7; + double theta8,theta8p,t8dir[3],cost8; + + // distance COM-h-bonding site + double d_chb=+0.4; + // vectors COM-h-bonding site in lab frame + double ra_chb[3],rb_chb[3]; + + // quaternions and Cartesian unit vectors in lab frame + double *qa,ax[3],ay[3],az[3]; + double *qb,bx[3],by[3],bz[3]; + + double **x = atom->x; + double **f = atom->f; + double **torque = atom->torque; + int *type = atom->type; + + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + int *alist,*blist,*numneigh,**firstneigh; + double *special_lj = force->special_lj; + + AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); + AtomVecEllipsoid::Bonus *bonus = avec->bonus; + + int a,b,ia,ib,anum,bnum,atype,btype; + + double f2,f4t1,f4t2,f4t3,f4t7,f4t8; + double df2,df4t1,df4t2,df4t3,df4t7,df4t8,rsint; + + evdwl = 0.0; + ev_init(eflag,vflag); + + anum = list->inum; + alist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over pair interaction neighbors of my atoms + + for (ia = 0; ia < anum; ia++) { + + a = alist[ia]; + atype = type[a]; + + qa=bonus[a].quat; + MathExtra::q_to_exyz(qa,ax,ay,az); + + ra_chb[0] = d_chb*ax[0]; + ra_chb[1] = d_chb*ax[1]; + ra_chb[2] = d_chb*ax[2]; + + blist = firstneigh[a]; + bnum = numneigh[a]; + + for (ib = 0; ib < bnum; ib++) { + + b = blist[ib]; + factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbors + b &= NEIGHMASK; + + btype = type[b]; + + qb=bonus[b].quat; + MathExtra::q_to_exyz(qb,bx,by,bz); + + rb_chb[0] = d_chb*bx[0]; + rb_chb[1] = d_chb*bx[1]; + rb_chb[2] = d_chb*bx[2]; + + // vector h-bonding site b to a + delr_hb[0] = x[a][0] + ra_chb[0] - x[b][0] - rb_chb[0]; + delr_hb[1] = x[a][1] + ra_chb[1] - x[b][1] - rb_chb[1]; + delr_hb[2] = x[a][2] + ra_chb[2] - x[b][2] - rb_chb[2]; + + rsq_hb = delr_hb[0]*delr_hb[0] + delr_hb[1]*delr_hb[1] + delr_hb[2]*delr_hb[2]; + r_hb = sqrt(rsq_hb); + rinv_hb = 1.0/r_hb; + + delr_hb_norm[0] = delr_hb[0] * rinv_hb; + delr_hb_norm[1] = delr_hb[1] * rinv_hb; + delr_hb_norm[2] = delr_hb[2] * rinv_hb; + + f2 = F2(r_hb, k_xst[atype][btype], cut_xst_0[atype][btype], + cut_xst_lc[atype][btype], cut_xst_hc[atype][btype], cut_xst_lo[atype][btype], cut_xst_hi[atype][btype], + b_xst_lo[atype][btype], b_xst_hi[atype][btype], cut_xst_c[atype][btype]); + + // early rejection criterium + if (f2) { + + cost1 = -1.0*MathExtra::dot3(ax,bx); + if (cost1 > 1.0) cost1 = 1.0; + if (cost1 < -1.0) cost1 = -1.0; + theta1 = acos(cost1); + + f4t1 = F4(theta1, a_xst1[atype][btype], theta_xst1_0[atype][btype], dtheta_xst1_ast[atype][btype], + b_xst1[atype][btype], dtheta_xst1_c[atype][btype]); + + // early rejection criterium + if (f4t1) { + + cost2 = -1.0*MathExtra::dot3(ax,delr_hb_norm); + if (cost2 > 1.0) cost2 = 1.0; + if (cost2 < -1.0) cost2 = -1.0; + theta2 = acos(cost2); + + f4t2 = F4(theta2, a_xst2[atype][btype], theta_xst2_0[atype][btype], dtheta_xst2_ast[atype][btype], + b_xst2[atype][btype], dtheta_xst2_c[atype][btype]); + + // early rejection criterium + if (f4t2) { + + cost3 = MathExtra::dot3(bx,delr_hb_norm); + if (cost3 > 1.0) cost3 = 1.0; + if (cost3 < -1.0) cost3 = -1.0; + theta3 = acos(cost3); + + f4t3 = F4(theta3, a_xst3[atype][btype], theta_xst3_0[atype][btype], dtheta_xst3_ast[atype][btype], + b_xst3[atype][btype], dtheta_xst3_c[atype][btype]); + + // early rejection criterium + if (f4t3) { + + cost7 = -1.0*MathExtra::dot3(az,delr_hb_norm); + if (cost7 > 1.0) cost7 = 1.0; + if (cost7 < -1.0) cost7 = -1.0; + theta7 = acos(cost7); + theta7p = MY_PI - theta7; + + f4t7 = F4(theta7, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype], + b_xst7[atype][btype], dtheta_xst7_c[atype][btype]) + + F4(theta7p, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype], + b_xst7[atype][btype], dtheta_xst7_c[atype][btype]); + + // early rejection criterium + if (f4t7) { + + cost8 = MathExtra::dot3(bz,delr_hb_norm); + if (cost8 > 1.0) cost8 = 1.0; + if (cost8 < -1.0) cost8 = -1.0; + theta8 = acos(cost8); + theta8p = MY_PI -theta8; + + f4t8 = F4(theta8, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype], + b_xst8[atype][btype], dtheta_xst8_c[atype][btype]) + + F4(theta8p, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype], + b_xst8[atype][btype], dtheta_xst8_c[atype][btype]); + + + evdwl = f2 * f4t1 * f4t2 * f4t3 * f4t7 * f4t8 * factor_lj; + + + // early rejection criterium + if (evdwl) { + + df2 = DF2(r_hb, k_xst[atype][btype], cut_xst_0[atype][btype], + cut_xst_lc[atype][btype], cut_xst_hc[atype][btype], cut_xst_lo[atype][btype], cut_xst_hi[atype][btype], + b_xst_lo[atype][btype], b_xst_hi[atype][btype]); + + df4t1 = DF4(theta1, a_xst1[atype][btype], theta_xst1_0[atype][btype], dtheta_xst1_ast[atype][btype], + b_xst1[atype][btype], dtheta_xst1_c[atype][btype])/sin(theta1); + + df4t2 = DF4(theta2, a_xst2[atype][btype], theta_xst2_0[atype][btype], dtheta_xst2_ast[atype][btype], + b_xst2[atype][btype], dtheta_xst2_c[atype][btype])/sin(theta2); + + df4t3 = DF4(theta3, a_xst3[atype][btype], theta_xst3_0[atype][btype], dtheta_xst3_ast[atype][btype], + b_xst3[atype][btype], dtheta_xst3_c[atype][btype])/sin(theta3); + + rsint = 1.0/sin(theta7); + df4t7 = DF4(theta7, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype], + b_xst7[atype][btype], dtheta_xst7_c[atype][btype])*rsint - + DF4(theta7p, a_xst7[atype][btype], theta_xst7_0[atype][btype], dtheta_xst7_ast[atype][btype], + b_xst7[atype][btype], dtheta_xst7_c[atype][btype])*rsint; + + rsint = 1.0/sin(theta8); + df4t8 = DF4(theta8, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype], + b_xst8[atype][btype], dtheta_xst8_c[atype][btype])*rsint - + DF4(theta8p, a_xst8[atype][btype], theta_xst8_0[atype][btype], dtheta_xst8_ast[atype][btype], + b_xst8[atype][btype], dtheta_xst8_c[atype][btype])*rsint; + + // force, torque and virial contribution for forces between h-bonding sites + + fpair = 0.0; + + delf[0] = 0.0; + delf[1] = 0.0; + delf[2] = 0.0; + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // radial force + finc = -df2 * f4t1 * f4t2 * f4t3 * f4t7 * f4t8 * rinv_hb *factor_lj; + fpair += finc; + + delf[0] += delr_hb[0] * finc; + delf[1] += delr_hb[1] * finc; + delf[2] += delr_hb[2] * finc; + + // theta2 force + if (theta2) { + + finc = -f2 * f4t1 * df4t2 * f4t3 * f4t7 * f4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost2 + ax[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost2 + ax[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost2 + ax[2]) * finc; + + } + + // theta3 force + if (theta3) { + + finc = -f2 * f4t1 * f4t2 * df4t3 * f4t7 * f4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost3 - bx[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost3 - bx[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost3 - bx[2]) * finc; + + } + + // theta7 force + if (theta7) { + + finc = -f2 * f4t1 * f4t2 * f4t3 * df4t7 * f4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost7 + az[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost7 + az[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost7 + az[2]) * finc; + + } + + // theta8 force + if (theta8) { + + finc = -f2 * f4t1 * f4t2 * f4t3 * f4t7 * df4t8 * rinv_hb * factor_lj; + fpair += finc; + + delf[0] += (delr_hb_norm[0]*cost8 - bz[0]) * finc; + delf[1] += (delr_hb_norm[1]*cost8 - bz[1]) * finc; + delf[2] += (delr_hb_norm[2]*cost8 - bz[2]) * finc; + + } + + // increment forces and torques + + f[a][0] += delf[0]; + f[a][1] += delf[1]; + f[a][2] += delf[2]; + + MathExtra::cross3(ra_chb,delf,delta); + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + f[b][0] -= delf[0]; + f[b][1] -= delf[1]; + f[b][2] -= delf[2]; + + + MathExtra::cross3(rb_chb,delf,deltb); + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + // increment energy and virial + // NOTE: The virial is calculated on the 'molecular' basis. + // (see G. Ciccotti and J.P. Ryckaert, Comp. Phys. Rep. 4, 345-392 (1986)) + + if (evflag) ev_tally_xyz(a,b,nlocal,newton_pair,evdwl,0.0, + delf[0],delf[1],delf[2],x[a][0]-x[b][0],x[a][1]-x[b][1],x[a][2]-x[b][2]); + + // pure torques not expressible as r x f + + delta[0] = 0.0; + delta[1] = 0.0; + delta[2] = 0.0; + deltb[0] = 0.0; + deltb[1] = 0.0; + deltb[2] = 0.0; + + // theta1 torque + if (theta1) { + + tpair = -f2 * df4t1 * f4t2 * f4t3 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(ax,bx,t1dir); + + delta[0] += t1dir[0]*tpair; + delta[1] += t1dir[1]*tpair; + delta[2] += t1dir[2]*tpair; + + deltb[0] += t1dir[0]*tpair; + deltb[1] += t1dir[1]*tpair; + deltb[2] += t1dir[2]*tpair; + + } + + // theta2 torque + if (theta2) { + + tpair = -f2 * f4t1 * df4t2 * f4t3 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(ax,delr_hb_norm,t2dir); + + delta[0] += t2dir[0]*tpair; + delta[1] += t2dir[1]*tpair; + delta[2] += t2dir[2]*tpair; + + } + + // theta3 torque + if (theta3) { + + tpair = -f2 * f4t1 * f4t2 * df4t3 * f4t7 * f4t8 * factor_lj; + MathExtra::cross3(bx,delr_hb_norm,t3dir); + + deltb[0] += t3dir[0]*tpair; + deltb[1] += t3dir[1]*tpair; + deltb[2] += t3dir[2]*tpair; + + } + + // theta7 torque + if (theta7) { + + tpair = -f2 * f4t1 * f4t2 * f4t3 * df4t7 * f4t8 * factor_lj; + MathExtra::cross3(az,delr_hb_norm,t7dir); + + delta[0] += t7dir[0]*tpair; + delta[1] += t7dir[1]*tpair; + delta[2] += t7dir[2]*tpair; + + } + + // theta8 torque + if (theta8) { + + tpair = -f2 * f4t1 * f4t2 * f4t3 * f4t7 * df4t8 * factor_lj; + MathExtra::cross3(bz,delr_hb_norm,t8dir); + + deltb[0] += t8dir[0]*tpair; + deltb[1] += t8dir[1]*tpair; + deltb[2] += t8dir[2]*tpair; + + } + + // increment torques + + torque[a][0] += delta[0]; + torque[a][1] += delta[1]; + torque[a][2] += delta[2]; + + if (newton_pair || b < nlocal) { + + torque[b][0] -= deltb[0]; + torque[b][1] -= deltb[1]; + torque[b][2] -= deltb[2]; + + } + + + } + } + } + } + } + }// end early rejection criteria + + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(k_xst,n+1,n+1,"pair:k_xst"); + memory->create(cut_xst_0,n+1,n+1,"pair:cut_xst_0"); + memory->create(cut_xst_c,n+1,n+1,"pair:cut_xst_c"); + memory->create(cut_xst_lo,n+1,n+1,"pair:cut_xst_lo"); + memory->create(cut_xst_hi,n+1,n+1,"pair:cut_xst_hi"); + memory->create(cut_xst_lc,n+1,n+1,"pair:cut_xst_lc"); + memory->create(cut_xst_hc,n+1,n+1,"pair:cut_xst_hc"); + memory->create(b_xst_lo,n+1,n+1,"pair:b_xst_lo"); + memory->create(b_xst_hi,n+1,n+1,"pair:b_xst_hi"); + memory->create(cutsq_xst_hc,n+1,n+1,"pair:cutsq_xst_hc"); + + memory->create(a_xst1,n+1,n+1,"pair:a_xst1"); + memory->create(theta_xst1_0,n+1,n+1,"pair:theta_xst1_0"); + memory->create(dtheta_xst1_ast,n+1,n+1,"pair:dtheta_xst1_ast"); + memory->create(b_xst1,n+1,n+1,"pair:b_xst1"); + memory->create(dtheta_xst1_c,n+1,n+1,"pair:dtheta_xst1_c"); + + memory->create(a_xst2,n+1,n+1,"pair:a_xst2"); + memory->create(theta_xst2_0,n+1,n+1,"pair:theta_xst2_0"); + memory->create(dtheta_xst2_ast,n+1,n+1,"pair:dtheta_xst2_ast"); + memory->create(b_xst2,n+1,n+1,"pair:b_xst2"); + memory->create(dtheta_xst2_c,n+1,n+1,"pair:dtheta_xst2_c"); + + memory->create(a_xst3,n+1,n+1,"pair:a_xst3"); + memory->create(theta_xst3_0,n+1,n+1,"pair:theta_xst3_0"); + memory->create(dtheta_xst3_ast,n+1,n+1,"pair:dtheta_xst3_ast"); + memory->create(b_xst3,n+1,n+1,"pair:b_xst3"); + memory->create(dtheta_xst3_c,n+1,n+1,"pair:dtheta_xst3_c"); + + memory->create(a_xst7,n+1,n+1,"pair:a_xst7"); + memory->create(theta_xst7_0,n+1,n+1,"pair:theta_xst7_0"); + memory->create(dtheta_xst7_ast,n+1,n+1,"pair:dtheta_xst7_ast"); + memory->create(b_xst7,n+1,n+1,"pair:b_xst7"); + memory->create(dtheta_xst7_c,n+1,n+1,"pair:dtheta_xst7_c"); + + memory->create(a_xst8,n+1,n+1,"pair:a_xst8"); + memory->create(theta_xst8_0,n+1,n+1,"pair:theta_xst8_0"); + memory->create(dtheta_xst8_ast,n+1,n+1,"pair:dtheta_xst8_ast"); + memory->create(b_xst8,n+1,n+1,"pair:b_xst8"); + memory->create(dtheta_xst8_c,n+1,n+1,"pair:dtheta_xst8_c"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::settings(int narg, char **/*arg*/) +{ + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::coeff(int narg, char **arg) +{ + int count; + + if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // cross-stacking interaction + count = 0; + + double k_xst_one, cut_xst_0_one, cut_xst_c_one, cut_xst_lo_one, cut_xst_hi_one; + double b_xst_lo_one, b_xst_hi_one, cut_xst_lc_one, cut_xst_hc_one; + + double a_xst1_one, theta_xst1_0_one, dtheta_xst1_ast_one; + double b_xst1_one, dtheta_xst1_c_one; + + double a_xst2_one, theta_xst2_0_one, dtheta_xst2_ast_one; + double b_xst2_one, dtheta_xst2_c_one; + + double a_xst3_one, theta_xst3_0_one, dtheta_xst3_ast_one; + double b_xst3_one, dtheta_xst3_c_one; + + double a_xst7_one, theta_xst7_0_one, dtheta_xst7_ast_one; + double b_xst7_one, dtheta_xst7_c_one; + + double a_xst8_one, theta_xst8_0_one, dtheta_xst8_ast_one; + double b_xst8_one, dtheta_xst8_c_one; + + k_xst_one = force->numeric(FLERR,arg[2]); + cut_xst_0_one = force->numeric(FLERR,arg[3]); + cut_xst_c_one = force->numeric(FLERR,arg[4]); + cut_xst_lo_one = force->numeric(FLERR,arg[5]); + cut_xst_hi_one = force->numeric(FLERR,arg[6]); + + a_xst1_one = force->numeric(FLERR,arg[7]); + theta_xst1_0_one = force->numeric(FLERR,arg[8]); + dtheta_xst1_ast_one = force->numeric(FLERR,arg[9]); + + a_xst2_one = force->numeric(FLERR,arg[10]); + theta_xst2_0_one = force->numeric(FLERR,arg[11]); + dtheta_xst2_ast_one = force->numeric(FLERR,arg[12]); + + a_xst3_one = force->numeric(FLERR,arg[13]); + theta_xst3_0_one = force->numeric(FLERR,arg[14]); + dtheta_xst3_ast_one = force->numeric(FLERR,arg[15]); + + a_xst7_one = force->numeric(FLERR,arg[16]); + theta_xst7_0_one = force->numeric(FLERR,arg[17]); + dtheta_xst7_ast_one = force->numeric(FLERR,arg[18]); + + a_xst8_one = force->numeric(FLERR,arg[19]); + theta_xst8_0_one = force->numeric(FLERR,arg[20]); + dtheta_xst8_ast_one = force->numeric(FLERR,arg[21]); + + + b_xst_lo_one = 0.25 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one)/ + (0.5 * (cut_xst_lo_one - cut_xst_0_one) * (cut_xst_lo_one - cut_xst_0_one) - + k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one); + + cut_xst_lc_one = cut_xst_lo_one - 0.5 * (cut_xst_lo_one - cut_xst_0_one)/b_xst_lo_one;; + + b_xst_hi_one = 0.25 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one)/ + (0.5 * (cut_xst_hi_one - cut_xst_0_one) * (cut_xst_hi_one - cut_xst_0_one) - + k_xst_one * 0.5 * (cut_xst_0_one -cut_xst_c_one) * (cut_xst_0_one - cut_xst_c_one)/k_xst_one); + + cut_xst_hc_one = cut_xst_hi_one - 0.5* (cut_xst_hi_one - cut_xst_0_one)/b_xst_hi_one; + + + b_xst1_one = a_xst1_one*a_xst1_one*dtheta_xst1_ast_one*dtheta_xst1_ast_one/(1-a_xst1_one*dtheta_xst1_ast_one*dtheta_xst1_ast_one); + dtheta_xst1_c_one = 1/(a_xst1_one*dtheta_xst1_ast_one); + + b_xst2_one = a_xst2_one*a_xst2_one*dtheta_xst2_ast_one*dtheta_xst2_ast_one/(1-a_xst2_one*dtheta_xst2_ast_one*dtheta_xst2_ast_one); + dtheta_xst2_c_one = 1/(a_xst2_one*dtheta_xst2_ast_one); + + b_xst3_one = a_xst3_one*a_xst3_one*dtheta_xst3_ast_one*dtheta_xst3_ast_one/(1-a_xst3_one*dtheta_xst3_ast_one*dtheta_xst3_ast_one); + dtheta_xst3_c_one = 1/(a_xst3_one*dtheta_xst3_ast_one); + + b_xst7_one = a_xst7_one*a_xst7_one*dtheta_xst7_ast_one*dtheta_xst7_ast_one/(1-a_xst7_one*dtheta_xst7_ast_one*dtheta_xst7_ast_one); + dtheta_xst7_c_one = 1/(a_xst7_one*dtheta_xst7_ast_one); + + b_xst8_one = a_xst8_one*a_xst8_one*dtheta_xst8_ast_one*dtheta_xst8_ast_one/(1-a_xst8_one*dtheta_xst8_ast_one*dtheta_xst8_ast_one); + dtheta_xst8_c_one = 1/(a_xst8_one*dtheta_xst8_ast_one); + + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + + k_xst[i][j] = k_xst_one; + cut_xst_0[i][j] = cut_xst_0_one; + cut_xst_c[i][j] = cut_xst_c_one; + cut_xst_lo[i][j] = cut_xst_lo_one; + cut_xst_hi[i][j] = cut_xst_hi_one; + cut_xst_lc[i][j] = cut_xst_lc_one; + cut_xst_hc[i][j] = cut_xst_hc_one; + b_xst_lo[i][j] = b_xst_lo_one; + b_xst_hi[i][j] = b_xst_hi_one; + + a_xst1[i][j] = a_xst1_one; + theta_xst1_0[i][j] = theta_xst1_0_one; + dtheta_xst1_ast[i][j] = dtheta_xst1_ast_one; + b_xst1[i][j] = b_xst1_one; + dtheta_xst1_c[i][j] = dtheta_xst1_c_one; + + a_xst2[i][j] = a_xst2_one; + theta_xst2_0[i][j] = theta_xst2_0_one; + dtheta_xst2_ast[i][j] = dtheta_xst2_ast_one; + b_xst2[i][j] = b_xst2_one; + dtheta_xst2_c[i][j] = dtheta_xst2_c_one; + + a_xst3[i][j] = a_xst3_one; + theta_xst3_0[i][j] = theta_xst3_0_one; + dtheta_xst3_ast[i][j] = dtheta_xst3_ast_one; + b_xst3[i][j] = b_xst3_one; + dtheta_xst3_c[i][j] = dtheta_xst3_c_one; + + a_xst7[i][j] = a_xst7_one; + theta_xst7_0[i][j] = theta_xst7_0_one; + dtheta_xst7_ast[i][j] = dtheta_xst7_ast_one; + b_xst7[i][j] = b_xst7_one; + dtheta_xst7_c[i][j] = dtheta_xst7_c_one; + + a_xst8[i][j] = a_xst8_one; + theta_xst8_0[i][j] = theta_xst8_0_one; + dtheta_xst8_ast[i][j] = dtheta_xst8_ast_one; + b_xst8[i][j] = b_xst8_one; + dtheta_xst8_c[i][j] = dtheta_xst8_c_one; + + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk"); + +} + +/* ---------------------------------------------------------------------- + neighbor callback to inform pair style of neighbor list to use regular +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::init_list(int id, NeighList *ptr) +{ + if (id == 0) list = ptr; + if (id > 0) error->all(FLERR,"Respa not supported"); + +} + + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairOxrna2Xstk::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) { + error->all(FLERR,"Coefficient mixing not defined in oxDNA"); + } + if (offset_flag) { + error->all(FLERR,"Offset not supported in oxDNA"); + } + + k_xst[j][i] = k_xst[i][j]; + cut_xst_0[j][i] = cut_xst_0[i][j]; + cut_xst_c[j][i] = cut_xst_c[i][j]; + cut_xst_lo[j][i] = cut_xst_lo[i][j]; + cut_xst_hi[j][i] = cut_xst_hi[i][j]; + b_xst_lo[j][i] = b_xst_lo[i][j]; + b_xst_hi[j][i] = b_xst_hi[i][j]; + cut_xst_lc[j][i] = cut_xst_lc[i][j]; + cut_xst_hc[j][i] = cut_xst_hc[i][j]; + + a_xst1[j][i] = a_xst1[i][j]; + theta_xst1_0[j][i] = theta_xst1_0[i][j]; + dtheta_xst1_ast[j][i] = dtheta_xst1_ast[i][j]; + b_xst1[j][i] = b_xst1[i][j]; + dtheta_xst1_c[j][i] = dtheta_xst1_c[i][j]; + + a_xst2[j][i] = a_xst2[i][j]; + theta_xst2_0[j][i] = theta_xst2_0[i][j]; + dtheta_xst2_ast[j][i] = dtheta_xst2_ast[i][j]; + b_xst2[j][i] = b_xst2[i][j]; + dtheta_xst2_c[j][i] = dtheta_xst2_c[i][j]; + + a_xst3[j][i] = a_xst3[i][j]; + theta_xst3_0[j][i] = theta_xst3_0[i][j]; + dtheta_xst3_ast[j][i] = dtheta_xst3_ast[i][j]; + b_xst3[j][i] = b_xst3[i][j]; + dtheta_xst3_c[j][i] = dtheta_xst3_c[i][j]; + + a_xst7[j][i] = a_xst7[i][j]; + theta_xst7_0[j][i] = theta_xst7_0[i][j]; + dtheta_xst7_ast[j][i] = dtheta_xst7_ast[i][j]; + b_xst7[j][i] = b_xst7[i][j]; + dtheta_xst7_c[j][i] = dtheta_xst7_c[i][j]; + + a_xst8[j][i] = a_xst8[i][j]; + theta_xst8_0[j][i] = theta_xst8_0[i][j]; + dtheta_xst8_ast[j][i] = dtheta_xst8_ast[i][j]; + b_xst8[j][i] = b_xst8[i][j]; + dtheta_xst8_c[j][i] = dtheta_xst8_c[i][j]; + + cutsq_xst_hc[i][j] = cut_xst_hc[i][j]*cut_xst_hc[i][j]; + cutsq_xst_hc[j][i] = cutsq_xst_hc[i][j]; + + // set the master list distance cutoff + return cut_xst_hc[i][j]; + +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + + fwrite(&k_xst[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_0[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_c[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_lo[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_hi[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_lc[i][j],sizeof(double),1,fp); + fwrite(&cut_xst_hc[i][j],sizeof(double),1,fp); + fwrite(&b_xst_lo[i][j],sizeof(double),1,fp); + fwrite(&b_xst_hi[i][j],sizeof(double),1,fp); + + fwrite(&a_xst1[i][j],sizeof(double),1,fp); + fwrite(&theta_xst1_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst1_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst1[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst1_c[i][j],sizeof(double),1,fp); + + fwrite(&a_xst2[i][j],sizeof(double),1,fp); + fwrite(&theta_xst2_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst2_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst2[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst2_c[i][j],sizeof(double),1,fp); + + fwrite(&a_xst3[i][j],sizeof(double),1,fp); + fwrite(&theta_xst3_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst3_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst3[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst3_c[i][j],sizeof(double),1,fp); + + fwrite(&a_xst7[i][j],sizeof(double),1,fp); + fwrite(&theta_xst7_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst7_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst7[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst7_c[i][j],sizeof(double),1,fp); + + fwrite(&a_xst8[i][j],sizeof(double),1,fp); + fwrite(&theta_xst8_0[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst8_ast[i][j],sizeof(double),1,fp); + fwrite(&b_xst8[i][j],sizeof(double),1,fp); + fwrite(&dtheta_xst8_c[i][j],sizeof(double),1,fp); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + + utils::sfread(FLERR,&k_xst[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_c[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_hi[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_lc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&cut_xst_hc[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst_lo[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst_hi[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst1_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst1_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst1[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst1_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst2_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst2_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst2[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst2_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst3_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst3_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst3[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst3_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst7[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst7_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst7_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst7[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst7_c[i][j],sizeof(double),1,fp,NULL,error); + + utils::sfread(FLERR,&a_xst8[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&theta_xst8_0[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst8_ast[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&b_xst8[i][j],sizeof(double),1,fp,NULL,error); + utils::sfread(FLERR,&dtheta_xst8_c[i][j],sizeof(double),1,fp,NULL,error); + + } + + MPI_Bcast(&k_xst[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_c[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_hi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_lc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_xst_hc[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst_lo[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst_hi[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst1_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst1_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst1_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst2_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst2_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst2_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst3_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst3_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst3_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst7[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst7_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst7_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst7[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst7_c[i][j],1,MPI_DOUBLE,0,world); + + MPI_Bcast(&a_xst8[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&theta_xst8_0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst8_ast[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&b_xst8[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&dtheta_xst8_c[i][j],1,MPI_DOUBLE,0,world); + + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::write_restart_settings(FILE *fp) +{ + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::read_restart_settings(FILE *fp) +{ + int me = comm->me; + if (me == 0) { + utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error); + utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error); + } + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + \n",i, + k_xst[i][i],cut_xst_0[i][i],cut_xst_c[i][i],cut_xst_lo[i][i],cut_xst_hi[i][i], + cut_xst_lc[i][i],cut_xst_hc[i][i],b_xst_lo[i][i],b_xst_hi[i][i], + a_xst1[i][i],theta_xst1_0[i][i],dtheta_xst1_ast[i][i],b_xst1[i][i],dtheta_xst1_c[i][i], + a_xst2[i][i],theta_xst2_0[i][i],dtheta_xst2_ast[i][i],b_xst2[i][i],dtheta_xst2_c[i][i], + a_xst3[i][i],theta_xst3_0[i][i],dtheta_xst3_ast[i][i],b_xst3[i][i],dtheta_xst3_c[i][i], + a_xst7[i][i],theta_xst7_0[i][i],dtheta_xst7_ast[i][i],b_xst7[i][i],dtheta_xst7_c[i][i], + a_xst8[i][i],theta_xst8_0[i][i],dtheta_xst8_ast[i][i],b_xst8[i][i],dtheta_xst8_c[i][i]); + +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairOxrna2Xstk::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d\ + %g %g %g %g %g\ + %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + %g %g %g %g %g\ + \n",i,j, + k_xst[i][j],cut_xst_0[i][j],cut_xst_c[i][j],cut_xst_lo[i][j],cut_xst_hi[i][j], + cut_xst_lc[i][j],cut_xst_hc[i][j],b_xst_lo[i][j],b_xst_hi[i][j], + a_xst1[i][j],theta_xst1_0[i][j],dtheta_xst1_ast[i][j],b_xst1[i][j],dtheta_xst1_c[i][j], + a_xst2[i][j],theta_xst2_0[i][j],dtheta_xst2_ast[i][j],b_xst2[i][j],dtheta_xst2_c[i][j], + a_xst3[i][j],theta_xst3_0[i][j],dtheta_xst3_ast[i][j],b_xst3[i][j],dtheta_xst3_c[i][j], + a_xst7[i][j],theta_xst7_0[i][j],dtheta_xst7_ast[i][j],b_xst7[i][j],dtheta_xst7_c[i][j], + a_xst8[i][j],theta_xst8_0[i][j],dtheta_xst8_ast[i][j],b_xst8[i][j],dtheta_xst8_c[i][j]); + +} + +/* ---------------------------------------------------------------------- */ + +void *PairOxrna2Xstk::extract(const char *str, int &dim) +{ + dim = 2; + + if (strcmp(str,"k_xst") == 0) return (void *) k_xst; + if (strcmp(str,"cut_xst_0") == 0) return (void *) cut_xst_0; + if (strcmp(str,"cut_xst_c") == 0) return (void *) cut_xst_c; + if (strcmp(str,"cut_xst_lo") == 0) return (void *) cut_xst_lo; + if (strcmp(str,"cut_xst_hi") == 0) return (void *) cut_xst_hi; + if (strcmp(str,"cut_xst_lc") == 0) return (void *) cut_xst_lc; + if (strcmp(str,"cut_xst_hc") == 0) return (void *) cut_xst_hc; + if (strcmp(str,"b_xst_lo") == 0) return (void *) b_xst_lo; + if (strcmp(str,"b_xst_hi") == 0) return (void *) b_xst_hi; + + if (strcmp(str,"a_xst1") == 0) return (void *) a_xst1; + if (strcmp(str,"theta_xst1_0") == 0) return (void *) theta_xst1_0; + if (strcmp(str,"dtheta_xst1_ast") == 0) return (void *) dtheta_xst1_ast; + if (strcmp(str,"b_xst1") == 0) return (void *) b_xst1; + if (strcmp(str,"dtheta_xst1_c") == 0) return (void *) dtheta_xst1_c; + + if (strcmp(str,"a_xst2") == 0) return (void *) a_xst2; + if (strcmp(str,"theta_xst2_0") == 0) return (void *) theta_xst2_0; + if (strcmp(str,"dtheta_xst2_ast") == 0) return (void *) dtheta_xst2_ast; + if (strcmp(str,"b_xst2") == 0) return (void *) b_xst2; + if (strcmp(str,"dtheta_xst2_c") == 0) return (void *) dtheta_xst2_c; + + if (strcmp(str,"a_xst3") == 0) return (void *) a_xst3; + if (strcmp(str,"theta_xst3_0") == 0) return (void *) theta_xst3_0; + if (strcmp(str,"dtheta_xst3_ast") == 0) return (void *) dtheta_xst3_ast; + if (strcmp(str,"b_xst3") == 0) return (void *) b_xst3; + if (strcmp(str,"dtheta_xst3_c") == 0) return (void *) dtheta_xst3_c; + + if (strcmp(str,"a_xst7") == 0) return (void *) a_xst7; + if (strcmp(str,"theta_xst7_0") == 0) return (void *) theta_xst7_0; + if (strcmp(str,"dtheta_xst7_ast") == 0) return (void *) dtheta_xst7_ast; + if (strcmp(str,"b_xst7") == 0) return (void *) b_xst7; + if (strcmp(str,"dtheta_xst7_c") == 0) return (void *) dtheta_xst7_c; + + if (strcmp(str,"a_xst8") == 0) return (void *) a_xst8; + if (strcmp(str,"theta_xst8_0") == 0) return (void *) theta_xst8_0; + if (strcmp(str,"dtheta_xst8_ast") == 0) return (void *) dtheta_xst8_ast; + if (strcmp(str,"b_xst8") == 0) return (void *) b_xst8; + if (strcmp(str,"dtheta_xst8_c") == 0) return (void *) dtheta_xst8_c; + + return NULL; +} diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.h b/src/USER-CGDNA/pair_oxrna2_xstk.h new file mode 100644 index 0000000000..97e878c342 --- /dev/null +++ b/src/USER-CGDNA/pair_oxrna2_xstk.h @@ -0,0 +1,85 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(oxrna2/xstk,PairOxrna2Xstk) + +#else + +#ifndef LMP_PAIR_OXRNA2_XSTK_H +#define LMP_PAIR_OXRNA2_XSTK_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairOxrna2Xstk : public Pair { + public: + PairOxrna2Xstk(class LAMMPS *); + virtual ~PairOxrna2Xstk(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_list(int, class NeighList *); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + void *extract(const char *, int &); + + protected: + // cross-stacking interaction + double **k_xst, **cut_xst_0, **cut_xst_c, **cut_xst_lo, **cut_xst_hi; + double **cut_xst_lc, **cut_xst_hc, **b_xst_lo, **b_xst_hi; + double **cutsq_xst_hc; + + double **a_xst1, **theta_xst1_0, **dtheta_xst1_ast; + double **b_xst1, **dtheta_xst1_c; + + double **a_xst2, **theta_xst2_0, **dtheta_xst2_ast; + double **b_xst2, **dtheta_xst2_c; + + double **a_xst3, **theta_xst3_0, **dtheta_xst3_ast; + double **b_xst3, **dtheta_xst3_c; + + double **a_xst7, **theta_xst7_0, **dtheta_xst7_ast; + double **b_xst7, **dtheta_xst7_c; + + double **a_xst8, **theta_xst8_0, **dtheta_xst8_ast; + double **b_xst8, **dtheta_xst8_c; + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/ From d64bc2a1b791c149bbc59ed4c908aa6bbea511dd Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Nov 2019 08:05:07 -0700 Subject: [PATCH 011/151] Commit JT 110419 - commit changes examples --- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 6 +++--- examples/SPIN/iron/in.spin.iron | 5 +++-- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index b9ede5f09c..8ea82a509b 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -25,8 +25,8 @@ velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co -#pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +# pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 #pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 @@ -52,7 +52,7 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp etotal +thermo_style custom step time v_magnorm v_emag temp press etotal thermo 10 compute outsp all property/atom spx spy spz sp fmx fmy fmz diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 3468575493..fd504d2cfd 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -48,10 +48,11 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +# dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +dump 1 all custom 100 dump_iron.lammpstrj type x y z fx fy fz run 50000 From 74e502eb637762f8d07d43eccfc7a1564aef68c7 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Nov 2019 09:59:37 -0700 Subject: [PATCH 012/151] Commit2 JT 110419 - removed all tabs from spin package --- src/SPIN/atom_vec_spin.h | 12 ++-- src/SPIN/fix_neb_spin.h | 24 +++---- src/SPIN/fix_nve_spin.cpp | 8 +-- src/SPIN/fix_nve_spin.h | 36 +++++----- src/SPIN/fix_precession_spin.cpp | 14 ++-- src/SPIN/fix_precession_spin.h | 14 ++-- src/SPIN/min_spin.cpp | 6 +- src/SPIN/min_spin_cg.cpp | 12 ++-- src/SPIN/min_spin_cg.h | 30 ++++----- src/SPIN/min_spin_lbfgs.cpp | 8 +-- src/SPIN/min_spin_lbfgs.h | 32 ++++----- src/SPIN/neb_spin.cpp | 108 +++++++++++++++--------------- src/SPIN/pair_spin.h | 4 +- src/SPIN/pair_spin_dipole_cut.cpp | 42 ++++++------ src/SPIN/pair_spin_dipole_cut.h | 14 ++-- src/SPIN/pair_spin_dipole_long.h | 14 ++-- src/SPIN/pair_spin_dmi.h | 10 +-- src/SPIN/pair_spin_exchange.h | 8 +-- src/SPIN/pair_spin_magelec.h | 8 +-- src/SPIN/pair_spin_neel.h | 12 ++-- 20 files changed, 208 insertions(+), 208 deletions(-) diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index 1f1c34df52..a31e57bb48 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -67,13 +67,13 @@ class AtomVecSpin : public AtomVec { tagint *tag; int *type,*mask; imageint *image; - double **x,**v,**f; // lattice quantities + double **x,**v,**f; // lattice quantities - // spin quantities - double **sp; // sp[i][0-2] direction of the spin i - // sp[i][3] atomic magnetic moment of the spin i - double **fm; // fm[i][0-2] direction of magnetic precession - double **fm_long; // storage of long-range spin prec. components + // spin quantities + double **sp; // sp[i][0-2] direction of the spin i + // sp[i][3] atomic magnetic moment of the spin i + double **fm; // fm[i][0-2] direction of magnetic precession + double **fm_long; // storage of long-range spin prec. components }; } diff --git a/src/SPIN/fix_neb_spin.h b/src/SPIN/fix_neb_spin.h index 7ac83ddce7..9646684a3a 100644 --- a/src/SPIN/fix_neb_spin.h +++ b/src/SPIN/fix_neb_spin.h @@ -60,20 +60,20 @@ class FixNEBSpin : public Fix { double **spprev,**spnext,**fmnext; double **springF; double **tangent; - double **xsend,**xrecv; // coords to send/recv to/from other replica - double **fsend,**frecv; // coords to send/recv to/from other replica - double **spsend,**sprecv; // sp to send/recv to/from other replica - double **fmsend,**fmrecv; // fm to send/recv to/from other replica - tagint *tagsend,*tagrecv; // ditto for atom IDs + double **xsend,**xrecv; // coords to send/recv to/from other replica + double **fsend,**frecv; // coords to send/recv to/from other replica + double **spsend,**sprecv; // sp to send/recv to/from other replica + double **fmsend,**fmrecv; // fm to send/recv to/from other replica + tagint *tagsend,*tagrecv; // ditto for atom IDs - // info gathered from all procs in my replica - double **xsendall,**xrecvall; // coords to send/recv to/from other replica - double **fsendall,**frecvall; // force to send/recv to/from other replica - double **spsendall,**sprecvall; // sp to send/recv to/from other replica - double **fmsendall,**fmrecvall; // fm to send/recv to/from other replica - tagint *tagsendall,*tagrecvall; // ditto for atom IDs + // info gathered from all procs in my replica + double **xsendall,**xrecvall; // coords to send/recv to/from other replica + double **fsendall,**frecvall; // force to send/recv to/from other replica + double **spsendall,**sprecvall; // sp to send/recv to/from other replica + double **fmsendall,**fmrecvall; // fm to send/recv to/from other replica + tagint *tagsendall,*tagrecvall; // ditto for atom IDs - int *counts,*displacements; // used for MPI_Gather + int *counts,*displacements; // used for MPI_Gather double geodesic_distance(double *, double *); void inter_replica_comm(); diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 9b4f1916ae..87546ba9da 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -307,7 +307,7 @@ void FixNVESpin::initial_integrate(int /*vflag*/) ComputeInteractionsSpin(i); AdvanceSingleSpin(i); i = forward_stacks[i]; - } + } } } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal @@ -318,7 +318,7 @@ void FixNVESpin::initial_integrate(int /*vflag*/) ComputeInteractionsSpin(i); AdvanceSingleSpin(i); i = backward_stacks[i]; - } + } } } } else if (sector_flag == 0) { // serial seq. update @@ -360,7 +360,7 @@ void FixNVESpin::initial_integrate(int /*vflag*/) ComputeInteractionsSpin(i); AdvanceSingleSpin(i); i = forward_stacks[i]; - } + } } } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal @@ -371,7 +371,7 @@ void FixNVESpin::initial_integrate(int /*vflag*/) ComputeInteractionsSpin(i); AdvanceSingleSpin(i); i = backward_stacks[i]; - } + } } } } else if (sector_flag == 0) { // serial seq. update diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 5871f721be..5aa6b8e4e4 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -34,30 +34,30 @@ friend class PairSpin; virtual void initial_integrate(int); virtual void final_integrate(); - void ComputeInteractionsSpin(int); // compute and advance single spin functions + void ComputeInteractionsSpin(int); // compute and advance single spin functions void AdvanceSingleSpin(int); - void sectoring(); // sectoring operation functions + void sectoring(); // sectoring operation functions int coords2sector(double *); void setup_pre_neighbor(); void pre_neighbor(); - int lattice_flag; // lattice_flag = 0 if spins only - // lattice_flag = 1 if spin-lattice calc. + int lattice_flag; // lattice_flag = 0 if spins only + // lattice_flag = 1 if spin-lattice calc. protected: - int sector_flag; // sector_flag = 0 if serial algorithm - // sector_flag = 1 if parallel algorithm + int sector_flag; // sector_flag = 0 if serial algorithm + // sector_flag = 1 if parallel algorithm - double dtv, dtf, dts; // velocity, force, and spin timesteps + double dtv, dtf, dts; // velocity, force, and spin timesteps - int nlocal_max; // max value of nlocal (for size of lists) + int nlocal_max; // max value of nlocal (for size of lists) - int pair_spin_flag; // magnetic pair flags - int long_spin_flag; // magnetic long-range flag - int precession_spin_flag; // magnetic precession flags - int maglangevin_flag; // magnetic langevin flags + int pair_spin_flag; // magnetic pair flags + int long_spin_flag; // magnetic long-range flag + int precession_spin_flag; // magnetic precession flags + int maglangevin_flag; // magnetic langevin flags int tdamp_flag, temp_flag; int setforce_spin_flag; @@ -69,9 +69,9 @@ friend class PairSpin; // pointers to magnetic pair styles - int npairs, npairspin; // # of pairs, and # of spin pairs + int npairs, npairspin; // # of pairs, and # of spin pairs class Pair *pair; - class PairSpin **spin_pairs; // vector of spin pairs + class PairSpin **spin_pairs; // vector of spin pairs // sectoring variables @@ -80,10 +80,10 @@ friend class PairSpin; // stacking variables for sectoring algorithm - int *stack_head; // index of first atom in backward_stacks - int *stack_foot; // index of first atom in forward_stacks - int *backward_stacks; // index of next atom in backward stack - int *forward_stacks; // index of next atom in forward stack + int *stack_head; // index of first atom in backward_stacks + int *stack_foot; // index of first atom in forward_stacks + int *backward_stacks; // index of next atom in backward stack + int *forward_stacks; // index of next atom in forward stack }; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 3b8817704d..4294e5361a 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -173,9 +173,9 @@ int FixPrecessionSpin::setmask() void FixPrecessionSpin::init() { - const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - const double mub = 5.78901e-5; // in eV/T - const double gyro = 2.0*mub/hbar; // in rad.THz/T + const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + const double mub = 5.78901e-5; // in eV/T + const double gyro = 2.0*mub/hbar; // in rad.THz/T // convert field quantities to rad.THz @@ -236,7 +236,7 @@ void FixPrecessionSpin::post_force(int /* vflag */) if (varflag != CONSTANT) { modify->clearstep_compute(); modify->addstep_compute(update->ntimestep + 1); - set_magneticprecession(); // update mag. field if time-dep. + set_magneticprecession(); // update mag. field if time-dep. } int *mask = atom->mask; @@ -266,9 +266,9 @@ void FixPrecessionSpin::post_force(int /* vflag */) epreci -= compute_anisotropy_energy(spi); } - if (cubic_flag) { // compute cubic anisotropy - compute_cubic(spi,fmi); - epreci -= compute_cubic_energy(spi); + if (cubic_flag) { // compute cubic anisotropy + compute_cubic(spi,fmi); + epreci -= compute_cubic_energy(spi); } eprec += epreci; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 0037784a48..96d89e004e 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -54,7 +54,7 @@ class FixPrecessionSpin : public Fix { double compute_cubic_energy(double *); protected: - int style; // style of the magnetic precession + int style; // style of the magnetic precession double degree2rad; double hbar; @@ -72,19 +72,19 @@ class FixPrecessionSpin : public Fix { double H_field; double nhx, nhy, nhz; - double hx, hy, hz; // temp. force variables + double hx, hy, hz; // temp. force variables // magnetic anisotropy intensity and direction - double Ka; // aniso const. in eV - double Kah; // aniso const. in rad.THz + double Ka; // aniso const. in eV + double Kah; // aniso const. in rad.THz double nax, nay, naz; - double Kax, Kay, Kaz; // temp. force variables + double Kax, Kay, Kaz; // temp. force variables // cubic anisotropy intensity - double k1c,k2c; // cubic const. in eV - double k1ch,k2ch; // cubic const. in rad.THz + double k1c,k2c; // cubic const. in eV + double k1ch,k2ch; // cubic const. in rad.THz double nc1x,nc1y,nc1z; double nc2x,nc2y,nc2z; double nc3x,nc3y,nc3z; diff --git a/src/SPIN/min_spin.cpp b/src/SPIN/min_spin.cpp index 7315aca056..e39eb18744 100644 --- a/src/SPIN/min_spin.cpp +++ b/src/SPIN/min_spin.cpp @@ -165,9 +165,9 @@ int MinSpin::iterate(int maxiter) fmdotfm = fmsq = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fmsq = max_torque(); // max torque norm - else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm - else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm + if (normstyle == MAX) fmsq = max_torque(); // max torque norm + else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm + else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm else error->all(FLERR,"Illegal min_modify command"); fmdotfm = fmsq*fmsq; if (update->multireplica == 0) { diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp index 95bbcf437b..9c8c814bc4 100644 --- a/src/SPIN/min_spin_cg.cpp +++ b/src/SPIN/min_spin_cg.cpp @@ -270,9 +270,9 @@ int MinSpinCG::iterate(int maxiter) fmdotfm = fmsq = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fmsq = max_torque(); // max torque norm - else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm - else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm + if (normstyle == MAX) fmsq = max_torque(); // max torque norm + else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm + else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm else error->all(FLERR,"Illegal min_modify command"); fmdotfm = fmsq*fmsq; if (update->multireplica == 0) { @@ -347,12 +347,12 @@ void MinSpinCG::calc_search_direction() factor = 0.0; - if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction + if (local_iter == 0 || local_iter % 5 == 0){ // steepest descent direction for (int i = 0; i < 3 * nlocal; i++) { p_s[i] = -g_cur[i] * factor; g_old[i] = g_cur[i] * factor; } - } else { // conjugate direction + } else { // conjugate direction for (int i = 0; i < 3 * nlocal; i++) { g2old += g_old[i] * g_old[i]; g2 += g_cur[i] * g_cur[i]; @@ -394,7 +394,7 @@ void MinSpinCG::advance_spins() { int nlocal = atom->nlocal; double **sp = atom->sp; - double rot_mat[9]; // exponential of matrix made of search direction + double rot_mat[9]; // exponential of matrix made of search direction double s_new[3]; // loop on all spins on proc. diff --git a/src/SPIN/min_spin_cg.h b/src/SPIN/min_spin_cg.h index 0eed7a61e6..640721b8ef 100644 --- a/src/SPIN/min_spin_cg.h +++ b/src/SPIN/min_spin_cg.h @@ -35,21 +35,21 @@ class MinSpinCG: public Min { int iterate(int); private: - int local_iter; // for neb - int nlocal_max; // max value of nlocal (for size of lists) - int use_line_search; // use line search or not. - int ireplica,nreplica; // for neb - double dt; // global timestep - double dts; // spin timestep - double discrete_factor; // factor for spin timestep evaluation - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector at previous step - double *g_cur; // current gradient vector - double *p_s; // search direction vector - double **sp_copy; // copy of the spins + int local_iter; // for neb + int nlocal_max; // max value of nlocal (for size of lists) + int use_line_search; // use line search or not. + int ireplica,nreplica; // for neb + double dt; // global timestep + double dts; // spin timestep + double discrete_factor; // factor for spin timestep evaluation + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector + double *p_s; // search direction vector + double **sp_copy; // copy of the spins void advance_spins(); void calc_gradient(); diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp index f86bdd5d48..a1ee010f3f 100644 --- a/src/SPIN/min_spin_lbfgs.cpp +++ b/src/SPIN/min_spin_lbfgs.cpp @@ -285,9 +285,9 @@ int MinSpinLBFGS::iterate(int maxiter) fmdotfm = fmsq = 0.0; if (update->ftol > 0.0) { - if (normstyle == MAX) fmsq = max_torque(); // max torque norm - else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm - else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm + if (normstyle == MAX) fmsq = max_torque(); // max torque norm + else if (normstyle == INF) fmsq = inf_torque(); // inf torque norm + else if (normstyle == TWO) fmsq = total_torque(); // Euclidean torque 2-norm else error->all(FLERR,"Illegal min_modify command"); fmdotfm = fmsq*fmsq; if (update->multireplica == 0) { @@ -372,7 +372,7 @@ void MinSpinLBFGS::calc_search_direction() factor = 1.0; } - if (local_iter == 0){ // steepest descent direction + if (local_iter == 0){ // steepest descent direction //if no line search then calculate maximum rotation if (use_line_search == 0) diff --git a/src/SPIN/min_spin_lbfgs.h b/src/SPIN/min_spin_lbfgs.h index cead605b32..8b470b5d23 100644 --- a/src/SPIN/min_spin_lbfgs.h +++ b/src/SPIN/min_spin_lbfgs.h @@ -35,18 +35,18 @@ class MinSpinLBFGS: public Min { int iterate(int); private: - int local_iter; // for neb - int use_line_search; // use line search or not. - int nlocal_max; // max value of nlocal (for size of lists) - int ireplica,nreplica; // for neb - double der_e_cur; // current derivative along search dir. - double der_e_pr; // previous derivative along search dir. + int local_iter; // for neb + int use_line_search; // use line search or not. + int nlocal_max; // max value of nlocal (for size of lists) + int ireplica,nreplica; // for neb + double der_e_cur; // current derivative along search dir. + double der_e_pr; // previous derivative along search dir. double maxepsrot; - double *spvec; // variables for atomic dof, as 1d vector - double *fmvec; // variables for atomic dof, as 1d vector - double *g_old; // gradient vector at previous step - double *g_cur; // current gradient vector - double *p_s; // search direction vector + double *spvec; // variables for atomic dof, as 1d vector + double *fmvec; // variables for atomic dof, as 1d vector + double *g_old; // gradient vector at previous step + double *g_cur; // current gradient vector + double *p_s; // search direction vector void advance_spins(); void calc_gradient(); @@ -58,11 +58,11 @@ class MinSpinLBFGS: public Min { int adescent(double, double); double maximum_rotation(double *); - double *rho; // estimation of curvature - double **ds; // change in rotation matrix between two iterations, da - double **dy; // change in gradients between two iterations, dg - double **sp_copy; // copy of the spins - int num_mem; // number of stored steps + double *rho; // estimation of curvature + double **ds; // change in rotation matrix between two iterations, da + double **dy; // change in gradients between two iterations, dg + double **sp_copy; // copy of the spins + int num_mem; // number of stored steps bigint last_negative; }; diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp index 559fd1cb49..075850d1af 100644 --- a/src/SPIN/neb_spin.cpp +++ b/src/SPIN/neb_spin.cpp @@ -179,7 +179,7 @@ void NEBSpin::run() update->whichflag = 2; update->etol = etol; - update->ftol = ttol; // update->ftol is a torque tolerance + update->ftol = ttol; // update->ftol is a torque tolerance update->multireplica = 1; lmp->init(); @@ -214,7 +214,7 @@ void NEBSpin::run() fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc EBF EBR RDT " "RD1 PE1 RD2 PE2 ... RDN PEN " - "GradV0dottan DN0 ... GradVNdottan DNN\n"); + "GradV0dottan DN0 ... GradVNdottan DNN\n"); } else { fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... " @@ -224,10 +224,10 @@ void NEBSpin::run() if (ulogfile) { if (verbose) { - fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " - "GradV0 GradV1 GradVc EBF EBR RDT " - "RD1 PE1 RD2 PE2 ... RDN PEN " - "GradV0dottan DN0 ... GradVNdottan DNN\n"); + fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " + "GradV0 GradV1 GradVc EBF EBR RDT " + "RD1 PE1 RD2 PE2 ... RDN PEN " + "GradV0dottan DN0 ... GradVNdottan DNN\n"); } else { fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... " @@ -301,7 +301,7 @@ void NEBSpin::run() fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc EBF EBR RDT " "RD1 PE1 RD2 PE2 ... RDN PEN " - "GradV0dottan DN0... GradVNdottan DNN\n"); + "GradV0dottan DN0... GradVNdottan DNN\n"); } else { fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc " @@ -311,10 +311,10 @@ void NEBSpin::run() } if (ulogfile) { if (verbose) { - fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " - "GradV0 GradV1 GradVc EBF EBR RDT " - "RD1 PE1 RD2 PE2 ... RDN PEN " - "GradV0dottan DN0 ... GradVNdottan DNN\n"); + fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " + "GradV0 GradV1 GradVc EBF EBR RDT " + "RD1 PE1 RD2 PE2 ... RDN PEN " + "GradV0dottan DN0 ... GradVNdottan DNN\n"); } else { fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque " "GradV0 GradV1 GradVc " @@ -472,8 +472,8 @@ void NEBSpin::readfile(char *file, int flag) m = atom->map(tag); if (m >= 0 && m < nlocal) { ncount++; - musp = atof(values[1]); - xx = atof(values[2]); + musp = atof(values[1]); + xx = atof(values[2]); yy = atof(values[3]); zz = atof(values[4]); spx = atof(values[5]); @@ -482,39 +482,39 @@ void NEBSpin::readfile(char *file, int flag) if (flag == 0) { - spinit[0] = sp[m][0]; - spinit[1] = sp[m][1]; - spinit[2] = sp[m][2]; - spfinal[0] = spx; - spfinal[1] = spy; - spfinal[2] = spz; + spinit[0] = sp[m][0]; + spinit[1] = sp[m][1]; + spinit[2] = sp[m][2]; + spfinal[0] = spx; + spfinal[1] = spy; + spfinal[2] = spz; - // interpolate intermediate spin states + // interpolate intermediate spin states - sp[m][3] = musp; - if (fraction == 0.0) { - sp[m][0] = spinit[0]; - sp[m][1] = spinit[1]; - sp[m][2] = spinit[2]; - } else if (fraction == 1.0) { - sp[m][0] = spfinal[0]; - sp[m][1] = spfinal[1]; - sp[m][2] = spfinal[2]; - } else { + sp[m][3] = musp; + if (fraction == 0.0) { + sp[m][0] = spinit[0]; + sp[m][1] = spinit[1]; + sp[m][2] = spinit[2]; + } else if (fraction == 1.0) { + sp[m][0] = spfinal[0]; + sp[m][1] = spfinal[1]; + sp[m][2] = spfinal[2]; + } else { temp_flag = initial_rotation(spinit,spfinal,fraction); rot_flag = MAX(temp_flag,rot_flag); - sp[m][0] = spfinal[0]; - sp[m][1] = spfinal[1]; - sp[m][2] = spfinal[2]; - } + sp[m][0] = spfinal[0]; + sp[m][1] = spfinal[1]; + sp[m][2] = spfinal[2]; + } } else { sp[m][3] = musp; - x[m][0] = xx; + x[m][0] = xx; x[m][1] = yy; x[m][2] = zz; - sp[m][0] = spx; - sp[m][1] = spy; - sp[m][2] = spz; + sp[m][0] = spx; + sp[m][1] = spy; + sp[m][2] = spz; } } @@ -602,24 +602,24 @@ int NEBSpin::initial_rotation(double *spi, double *sploc, double fraction) // Rodrigues' formula breaks, needs to define another axis k if (knormsq == 0.0) { - if (sidotsf > 0.0) { // spins aligned and in same direction + if (sidotsf > 0.0) { // spins aligned and in same direction return 0; - } else if (sidotsf < 0.0) { // spins aligned and in opposite directions + } else if (sidotsf < 0.0) { // spins aligned and in opposite directions // defining a rotation axis // first guess, k = spi x [100] // second guess, k = spi x [010] if (spiy*spiy + spiz*spiz != 0.0) { // spin not along [100] - kx = 0.0; - ky = spiz; - kz = -spiy; - knormsq = ky*ky + kz*kz; + kx = 0.0; + ky = spiz; + kz = -spiy; + knormsq = ky*ky + kz*kz; } else if (spix*spix + spiz*spiz != 0.0) { // spin not along [010] - kx = -spiz; - ky = 0.0; - kz = spix; - knormsq = kx*kx + kz*kz; + kx = -spiz; + ky = 0.0; + kz = spix; + knormsq = kx*kx + kz*kz; } else error->all(FLERR,"Incorrect initial rotation operation"); rot_flag = 1; } @@ -822,9 +822,9 @@ void NEBSpin::print_status() for (int i = 0; i < nreplica; i++) fprintf(uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]); if (verbose) { - for (int i = 0; i < nreplica-1; i++) - fprintf(uscreen,"%12.8g %12.8g ",all[i][2],all[i][5]); - fprintf(uscreen,"%12.8g %12.8g ",NAN,all[nreplica-1][5]); + for (int i = 0; i < nreplica-1; i++) + fprintf(uscreen,"%12.8g %12.8g ",all[i][2],all[i][5]); + fprintf(uscreen,"%12.8g %12.8g ",NAN,all[nreplica-1][5]); } fprintf(uscreen,"\n"); } @@ -838,9 +838,9 @@ void NEBSpin::print_status() for (int i = 0; i < nreplica; i++) fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]); if (verbose) { - for (int i = 0; i < nreplica-1; i++) - fprintf(ulogfile,"%12.8g %12.8g ",all[i][2],all[i][5]); - fprintf(ulogfile,"%12.8g %12.8g ",NAN,all[nreplica-1][5]); + for (int i = 0; i < nreplica-1; i++) + fprintf(ulogfile,"%12.8g %12.8g ",all[i][2],all[i][5]); + fprintf(ulogfile,"%12.8g %12.8g ",NAN,all[nreplica-1][5]); } fprintf(ulogfile,"\n"); fflush(ulogfile); diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 0111814c72..34f12d8d59 100644 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -33,8 +33,8 @@ friend class FixNVESpin; virtual void compute_single_pair(int, double *) {} protected: - double hbar; // Planck constant (eV.ps.rad-1) - int lattice_flag; // flag for mech force computation + double hbar; // Planck constant (eV.ps.rad-1) + int lattice_flag; // flag for mech force computation virtual void allocate() {} }; diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index 4ff90323f2..bae09689de 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -46,11 +46,11 @@ PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp) { spinflag = 1; - hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + hbar = force->hplanck/MY_2PI; // eV/(rad.THz) mub = 9.274e-4; // in A.Ang^2 mu_0 = 785.15; // in eV/Ang/A^2 mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV.Ang^3 - //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV + //mub2mu0 = mub * mub * mu_0 / (4.0*MY_PI); // in eV mub2mu0hbinv = mub2mu0 / hbar; // in rad.THz } @@ -178,7 +178,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double **sp = atom->sp; + double **sp = atom->sp; inum = list->inum; ilist = list->ilist; @@ -228,36 +228,36 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) if (rsq < local_cut2) { r2inv = 1.0/rsq; - r3inv = r2inv*rinv; - - compute_dipolar(i,j,eij,fmi,spi,spj,r3inv); - if (lattice_flag) compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv); + r3inv = r2inv*rinv; + + compute_dipolar(i,j,eij,fmi,spi,spj,r3inv); + if (lattice_flag) compute_dipolar_mech(i,j,eij,fi,spi,spj,r2inv); } // force accumulation f[i][0] += fi[0]; - f[i][1] += fi[1]; + f[i][1] += fi[1]; f[i][2] += fi[2]; fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { - if (rsq <= local_cut2) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; - } + if (rsq <= local_cut2) { + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= hbar; + } } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } } @@ -277,7 +277,7 @@ void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3]) int k,locflag; int *type = atom->type; double **x = atom->x; - double **sp = atom->sp; + double **sp = atom->sp; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -427,7 +427,7 @@ void PairSpinDipoleCut::write_restart(FILE *fp) for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { - fwrite(&cut_spin_long[i][j],sizeof(int),1,fp); + fwrite(&cut_spin_long[i][j],sizeof(int),1,fp); } } } @@ -450,10 +450,10 @@ void PairSpinDipoleCut::read_restart(FILE *fp) if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,NULL,error); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { - if (me == 0) { - utils::sfread(FLERR,&cut_spin_long[i][j],sizeof(int),1,fp,NULL,error); - } - MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world); + if (me == 0) { + utils::sfread(FLERR,&cut_spin_long[i][j],sizeof(int),1,fp,NULL,error); + } + MPI_Bcast(&cut_spin_long[i][j],1,MPI_INT,0,world); } } } diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h index f9159a629f..33f62d1633 100644 --- a/src/SPIN/pair_spin_dipole_cut.h +++ b/src/SPIN/pair_spin_dipole_cut.h @@ -49,16 +49,16 @@ class PairSpinDipoleCut : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_long_global; // global long cutoff distance + double cut_spin_long_global; // global long cutoff distance protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton - double mu_0; // vacuum permeability - double mub2mu0; // prefactor for mech force - double mub2mu0hbinv; // prefactor for mag force + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton + double mu_0; // vacuum permeability + double mub2mu0; // prefactor for mech force + double mub2mu0hbinv; // prefactor for mag force - double **cut_spin_long; // cutoff distance long + double **cut_spin_long; // cutoff distance long double g_ewald; int ewald_order; diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h index 1997cbbc55..56fd4c7126 100644 --- a/src/SPIN/pair_spin_dipole_long.h +++ b/src/SPIN/pair_spin_dipole_long.h @@ -50,16 +50,16 @@ class PairSpinDipoleLong : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_long_global; // global long cutoff distance + double cut_spin_long_global; // global long cutoff distance protected: - double hbar; // reduced Planck's constant - double mub; // Bohr's magneton - double mu_0; // vacuum permeability - double mub2mu0; // prefactor for mech force - double mub2mu0hbinv; // prefactor for mag force + double hbar; // reduced Planck's constant + double mub; // Bohr's magneton + double mu_0; // vacuum permeability + double mub2mu0; // prefactor for mech force + double mub2mu0hbinv; // prefactor for mag force - double **cut_spin_long; // cutoff distance long + double **cut_spin_long; // cutoff distance long double g_ewald; int ewald_order; diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index ac2aa387b3..01022623ec 100644 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -44,13 +44,13 @@ class PairSpinDmi : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_dmi_global; // short range pair cutoff + double cut_spin_dmi_global; // short range pair cutoff protected: - double **DM; // dmi coeff in eV - double **v_dmx, **v_dmy, **v_dmz; // dmi direction - double **vmech_dmx, **vmech_dmy, **vmech_dmz; // dmi mech direction - double **cut_spin_dmi; // cutoff distance dmi + double **DM; // dmi coeff in eV + double **v_dmx, **v_dmy, **v_dmz; // dmi direction + double **vmech_dmx, **vmech_dmy, **vmech_dmz; // dmi mech direction + double **cut_spin_dmi; // cutoff distance dmi void allocate(); }; diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 5feb99210f..19eafeb5ca 100644 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -44,13 +44,13 @@ class PairSpinExchange : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_exchange_global; // global exchange cutoff distance + double cut_spin_exchange_global; // global exchange cutoff distance protected: - double **J1_mag; // exchange coeffs in eV - double **J1_mech; // mech exchange coeffs in + double **J1_mag; // exchange coeffs in eV + double **J1_mech; // mech exchange coeffs in double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang - double **cut_spin_exchange; // cutoff distance exchange + double **cut_spin_exchange; // cutoff distance exchange void allocate(); }; diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index b9e820b1d1..4df0078bea 100644 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -44,12 +44,12 @@ class PairSpinMagelec : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_magelec_global; // global me cutoff + double cut_spin_magelec_global; // global me cutoff protected: - double **ME, **ME_mech; // magelec coeff in eV - double **v_mex, **v_mey, **v_mez; // magelec direction - double **cut_spin_magelec; // magelec cutoff distance + double **ME, **ME_mech; // magelec coeff in eV + double **v_mex, **v_mey, **v_mez; // magelec direction + double **cut_spin_magelec; // magelec cutoff distance void allocate(); }; diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index 796d8b53f0..5261a7f746 100644 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -44,17 +44,17 @@ class PairSpinNeel : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_neel_global; // global neel cutoff distance + double cut_spin_neel_global; // global neel cutoff distance protected: // pseudo-dipolar and pseudo-quadrupolar coeff. - double **g1, **g1_mech; // neel coeffs gij - double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang - double **q1, **q1_mech; // neel coeffs qij - double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang - double **cut_spin_neel; // cutoff distance exchange + double **g1, **g1_mech; // neel coeffs gij + double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang + double **q1, **q1_mech; // neel coeffs qij + double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang + double **cut_spin_neel; // cutoff distance exchange void allocate(); }; From 816546d008cb2ccf83fb39e27dea4eb811e3b4e2 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Nov 2019 17:38:32 -0700 Subject: [PATCH 013/151] Commit3 JT 110419 - comments in precession --- src/SPIN/compute_spin.cpp | 2 +- src/SPIN/fix_langevin_spin.h | 16 ++++++++-------- src/SPIN/fix_precession_spin.cpp | 2 -- src/SPIN/pair_spin_exchange.cpp | 2 ++ 4 files changed, 11 insertions(+), 11 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 1f808eb1bd..9cd7f5473e 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -104,7 +104,7 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); + magenergy -= 2.0*(sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 5358438396..b581b70d34 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -32,17 +32,17 @@ class FixLangevinSpin : public Fix { void init(); void setup(int); void post_force_respa(int, int, int); - void add_tdamping(double spi[3], double fmi[3]); // add transverse damping - void add_temperature(double fmi[3]); // add temperature - int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags + void add_tdamping(double spi[3], double fmi[3]); // add transverse damping + void add_temperature(double fmi[3]); // add temperature + int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags protected: double *spi, *fmi; - double alpha_t; // transverse mag. damping - double dts; // magnetic timestep - double temp; // spin bath temperature - double D,sigma; // bath intensity var. - double gil_factor; // gilbert's prefactor + double alpha_t; // transverse mag. damping + double dts; // magnetic timestep + double temp; // spin bath temperature + double D,sigma; // bath intensity var. + double gil_factor; // gilbert's prefactor char *id_temp; class Compute *temperature; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 4294e5361a..3749b68d28 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -240,7 +240,6 @@ void FixPrecessionSpin::post_force(int /* vflag */) } int *mask = atom->mask; - double *emag = atom->emag; double **fm = atom->fm; double **sp = atom->sp; const int nlocal = atom->nlocal; @@ -272,7 +271,6 @@ void FixPrecessionSpin::post_force(int /* vflag */) } eprec += epreci; - emag[i] += epreci; fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index ce5cf325c6..8150a7ab19 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -351,6 +351,8 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); + printf("Exchange : %g %g \n",Jex,Jex*hbar); + fmi[0] += 2.0*Jex*spj[0]; fmi[1] += 2.0*Jex*spj[1]; fmi[2] += 2.0*Jex*spj[2]; From f80c527b1791cb163eba508a3a22db26dadd365e Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 6 Nov 2019 14:15:25 -0700 Subject: [PATCH 014/151] Commit JT 100619 - modified precession and Langevin/spin --- src/SPIN/compute_spin.cpp | 3 ++- src/SPIN/fix_langevin_spin.cpp | 26 ++++++++++++++------------ src/SPIN/fix_langevin_spin.h | 10 +++++----- src/SPIN/fix_precession_spin.cpp | 12 ++++++++---- 4 files changed, 29 insertions(+), 22 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 9cd7f5473e..6f1e72ef7e 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -104,7 +104,8 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - magenergy -= 2.0*(sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); + // magenergy -= 2.0*(sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); + magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index ec9c98c4f8..e7bbacca6b 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -30,7 +30,8 @@ #include "math_const.h" #include "memory.h" #include "modify.h" -#include "random_park.h" +// #include "random_park.h" +#include "random_mars.h" #include "respa.h" #include "update.h" #include "utils.h" @@ -74,7 +75,8 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : // initialize Marsaglia RNG with processor-unique seed - random = new RanPark(lmp,seed + comm->me); + // random = new RanPark(lmp,seed + comm->me); + random = new RanMars(lmp,seed + comm->me); } @@ -82,8 +84,6 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : FixLangevinSpin::~FixLangevinSpin() { - memory->destroy(spi); - memory->destroy(fmi); delete random; } @@ -113,15 +113,14 @@ void FixLangevinSpin::init() } if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin has to come after all other spin fixes"); - memory->create(spi,3,"langevin:spi"); - memory->create(fmi,3,"langevin:fmi"); - gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); - dts = update->dt; + dts = 0.25 * update->dt; double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) double kb = force->boltz; // eV/K - D = (MY_2PI*alpha_t*gil_factor*kb*temp); + // D = (MY_2PI*alpha_t*gil_factor*kb*temp); + D = (1.0/MY_2PI)*(MY_2PI*alpha_t*gil_factor*kb*temp); + // D = (12.0/MY_2PI)*(MY_2PI*alpha_t*gil_factor*kb*temp); D /= (hbar*dts); sigma = sqrt(2.0*D); } @@ -157,9 +156,12 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3]) void FixLangevinSpin::add_temperature(double fmi[3]) { - double rx = sigma*(2.0*random->uniform() - 1.0); - double ry = sigma*(2.0*random->uniform() - 1.0); - double rz = sigma*(2.0*random->uniform() - 1.0); + // double rx = sigma*(2.0*random->uniform() - 1.0); + // double ry = sigma*(2.0*random->uniform() - 1.0); + // double rz = sigma*(2.0*random->uniform() - 1.0); + double rx = sigma*random->gaussian(); + double ry = sigma*random->gaussian(); + double rz = sigma*random->gaussian(); // adding the random field diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index b581b70d34..aabee7b37b 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -32,12 +32,11 @@ class FixLangevinSpin : public Fix { void init(); void setup(int); void post_force_respa(int, int, int); - void add_tdamping(double spi[3], double fmi[3]); // add transverse damping - void add_temperature(double fmi[3]); // add temperature - int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags + void add_tdamping(double *, double *); // add transverse damping + void add_temperature(double *); // add temperature + int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags protected: - double *spi, *fmi; double alpha_t; // transverse mag. damping double dts; // magnetic timestep double temp; // spin bath temperature @@ -48,7 +47,8 @@ class FixLangevinSpin : public Fix { class Compute *temperature; int nlevels_respa; - class RanPark *random; + // class RanPark *random; + class RanMars *random; int seed; }; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 3749b68d28..263118f5fb 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -257,7 +257,8 @@ void FixPrecessionSpin::post_force(int /* vflag */) if (zeeman_flag) { // compute Zeeman interaction compute_zeeman(i,fmi); - epreci -= 2.0*hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + // epreci -= 2.0*hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + epreci -= hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); } if (aniso_flag) { // compute magnetic anisotropy @@ -295,9 +296,12 @@ void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double f void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) { double **sp = atom->sp; - fmi[0] += 0.5*sp[i][3]*hx; - fmi[1] += 0.5*sp[i][3]*hy; - fmi[2] += 0.5*sp[i][3]*hz; + // fmi[0] += 0.5*sp[i][3]*hx; + // fmi[1] += 0.5*sp[i][3]*hy; + // fmi[2] += 0.5*sp[i][3]*hz; + fmi[0] += sp[i][3]*hx; + fmi[1] += sp[i][3]*hy; + fmi[2] += sp[i][3]*hz; } /* ---------------------------------------------------------------------- */ From 64bdc59623640c8cc5f84cd1a3dfe29784d29919 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 10 Nov 2019 02:38:58 +0300 Subject: [PATCH 015/151] Implement GPU pair style lj/cut/tip4p/long/gpu Source code, Makefiles and Install for GPU-accelerated TIP4P pair style. It is implemented as a part of the standard GPU package. The style is compatible with the standard lj/cut/tip4p/long. Also, this commit modifies "atom.h" just to add a getter for variable 'max_same'. --- lib/gpu/Nvidia.makefile | 18 +- lib/gpu/Opencl.makefile | 15 +- lib/gpu/lal_lj_tip4p_long.cpp | 241 ++++++++++++ lib/gpu/lal_lj_tip4p_long.cu | 518 +++++++++++++++++++++++++ lib/gpu/lal_lj_tip4p_long.h | 95 +++++ lib/gpu/lal_lj_tip4p_long_ext.cpp | 135 +++++++ src/GPU/Install.sh | 2 + src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 234 +++++++++++ src/GPU/pair_lj_cut_tip4p_long_gpu.h | 32 ++ src/atom.h | 1 + 10 files changed, 1287 insertions(+), 4 deletions(-) create mode 100644 lib/gpu/lal_lj_tip4p_long.cpp create mode 100644 lib/gpu/lal_lj_tip4p_long.cu create mode 100644 lib/gpu/lal_lj_tip4p_long.h create mode 100644 lib/gpu/lal_lj_tip4p_long_ext.cpp create mode 100644 src/GPU/pair_lj_cut_tip4p_long_gpu.cpp create mode 100644 src/GPU/pair_lj_cut_tip4p_long_gpu.h diff --git a/lib/gpu/Nvidia.makefile b/lib/gpu/Nvidia.makefile index 233f43380f..65dcae7bdb 100644 --- a/lib/gpu/Nvidia.makefile +++ b/lib/gpu/Nvidia.makefile @@ -82,7 +82,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_ans.o \ $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o \ $(OBJ_DIR)/lal_coul_long_cs.o $(OBJ_DIR)/lal_coul_long_cs_ext.o \ $(OBJ_DIR)/lal_born_coul_long_cs.o $(OBJ_DIR)/lal_born_coul_long_cs_ext.o \ - $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o + $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o \ + $(OBJ_DIR)/lal_lj_tip4p_long.o $(OBJ_DIR)/lal_lj_tip4p_long_ext.o CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/atom.cubin $(OBJ_DIR)/atom_cubin.h \ @@ -143,7 +144,8 @@ CBNS = $(OBJ_DIR)/device.cubin $(OBJ_DIR)/device_cubin.h \ $(OBJ_DIR)/lj_expand_coul_long.cubin $(OBJ_DIR)/lj_expand_coul_long_cubin.h \ $(OBJ_DIR)/coul_long_cs.cubin $(OBJ_DIR)/coul_long_cs_cubin.h \ $(OBJ_DIR)/born_coul_long_cs.cubin $(OBJ_DIR)/born_coul_long_cs_cubin.h \ - $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h + $(OBJ_DIR)/born_coul_wolf_cs.cubin $(OBJ_DIR)/born_coul_wolf_cs_cubin.h \ + $(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long_cubin.h all: $(OBJ_DIR) $(GPU_LIB) $(EXECS) @@ -297,6 +299,18 @@ $(OBJ_DIR)/lal_lj.o: $(ALL_H) lal_lj.h lal_lj.cpp $(OBJ_DIR)/lj_cubin.h $(OBJ_DI $(OBJ_DIR)/lal_lj_ext.o: $(ALL_H) lal_lj.h lal_lj_ext.cpp lal_base_atomic.h $(CUDR) -o $@ -c lal_lj_ext.cpp -I$(OBJ_DIR) +$(OBJ_DIR)/lj_tip4p_long.cubin: lal_lj_tip4p_long.cu lal_precision.h lal_preprocessor.h + $(CUDA) --cubin -DNV_KERNEL -o $@ lal_lj_tip4p_long.cu + +$(OBJ_DIR)/lj_tip4p_long_cubin.h: $(OBJ_DIR)/lj_tip4p_long.cubin $(OBJ_DIR)/lj_tip4p_long.cubin + $(BIN2C) -c -n lj_tip4p_long $(OBJ_DIR)/lj_tip4p_long.cubin > $(OBJ_DIR)/lj_tip4p_long_cubin.h + +$(OBJ_DIR)/lal_lj_tip4p_long.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long.cpp $(OBJ_DIR)/lj_tip4p_long_cubin.h $(OBJ_DIR)/lal_base_atomic.o + $(CUDR) -o $@ -c lal_lj_tip4p_long.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_lj_tip4p_long_ext.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long_ext.cpp lal_base_atomic.h + $(CUDR) -o $@ -c lal_lj_tip4p_long_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/lj_coul.cubin: lal_lj_coul.cu lal_precision.h lal_preprocessor.h $(CUDA) --cubin -DNV_KERNEL -o $@ lal_lj_coul.cu diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile index 86991a1e98..1b1932858b 100644 --- a/lib/gpu/Opencl.makefile +++ b/lib/gpu/Opencl.makefile @@ -71,7 +71,8 @@ OBJS = $(OBJ_DIR)/lal_atom.o $(OBJ_DIR)/lal_answer.o \ $(OBJ_DIR)/lal_lj_expand_coul_long.o $(OBJ_DIR)/lal_lj_expand_coul_long_ext.o \ $(OBJ_DIR)/lal_coul_long_cs.o $(OBJ_DIR)/lal_coul_long_cs_ext.o \ $(OBJ_DIR)/lal_born_coul_long_cs.o $(OBJ_DIR)/lal_born_coul_long_cs_ext.o \ - $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o + $(OBJ_DIR)/lal_born_coul_wolf_cs.o $(OBJ_DIR)/lal_born_coul_wolf_cs_ext.o \ + $(OBJ_DIR)/lal_lj_tip4p_long.o $(OBJ_DIR)/lal_lj_tip4p_long_ext.o KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/neighbor_cpu_cl.h $(OBJ_DIR)/pppm_cl.h \ @@ -102,7 +103,8 @@ KERS = $(OBJ_DIR)/device_cl.h $(OBJ_DIR)/atom_cl.h \ $(OBJ_DIR)/lj_cubic_cl.h $(OBJ_DIR)/vashishta_cl.h \ $(OBJ_DIR)/ufm_cl.h $(OBJ_DIR)/dipole_long_lj_cl.h \ $(OBJ_DIR)/lj_expand_coul_long_cl.h $(OBJ_DIR)/coul_long_cs_cl.h \ - $(OBJ_DIR)/born_coul_long_cs_cl.h $(OBJ_DIR)/born_coul_wolf_cs_cl.h + $(OBJ_DIR)/born_coul_long_cs_cl.h $(OBJ_DIR)/born_coul_wolf_cs_cl.h \ + $(OBJ_DIR)/lj_tip4p_long_cl.h OCL_EXECS = $(BIN_DIR)/ocl_get_devices @@ -202,6 +204,15 @@ $(OBJ_DIR)/lal_lj.o: $(ALL_H) lal_lj.h lal_lj.cpp $(OBJ_DIR)/lj_cl.h $(OBJ_DIR) $(OBJ_DIR)/lal_lj_ext.o: $(ALL_H) lal_lj.h lal_lj_ext.cpp lal_base_atomic.h $(OCL) -o $@ -c lal_lj_ext.cpp -I$(OBJ_DIR) +$(OBJ_DIR)/lj_tip4p_long_cl.h: lal_lj_tip4p_long.cu $(PRE1_H) + $(BSH) ./geryon/file_to_cstr.sh lj_tip4p_long $(PRE1_H) lal_lj_tip4p_long.cu $(OBJ_DIR)/lj_tip4p_long_cl.h; + +$(OBJ_DIR)/lal_lj_tip4p_long.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long.cpp $(OBJ_DIR)/lj_tip4p_long_cl.h $(OBJ_DIR)/lj_tip4p_long_cl.h $(OBJ_DIR)/lal_base_atomic.o + $(OCL) -o $@ -c lal_lj_tip4p_long.cpp -I$(OBJ_DIR) + +$(OBJ_DIR)/lal_lj_tip4p_long_ext.o: $(ALL_H) lal_lj_tip4p_long.h lal_lj_tip4p_long_ext.cpp lal_base_atomic.h + $(OCL) -o $@ -c lal_lj_tip4p_long_ext.cpp -I$(OBJ_DIR) + $(OBJ_DIR)/lj_coul_cl.h: lal_lj_coul.cu $(PRE1_H) $(BSH) ./geryon/file_to_cstr.sh lj_coul $(PRE1_H) lal_lj_coul.cu $(OBJ_DIR)/lj_coul_cl.h; diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp new file mode 100644 index 0000000000..9714e9bf91 --- /dev/null +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -0,0 +1,241 @@ +#if defined(USE_OPENCL) +#include "lj_tip4p_long_cl.h" +#elif defined(USE_CUDART) +const char *lj_tip4p=0; +#else +#include "lj_tip4p_long_cubin.h" +#endif + +#include "lal_lj_tip4p_long.h" +#include +using namespace LAMMPS_AL; +#define LJ_TIP4PLong_T LJ_TIP4PLong + +extern Device device; + +template +LJ_TIP4PLong::LJ_TIP4PLong(): BaseCharge(), _allocated(false) { +} + +template +LJ_TIP4PLong::~LJ_TIP4PLong() { + clear(); +} + +template +int LJ_TIP4PLong::bytes_per_atom(const int max_nbors) const { + return this->bytes_per_atom_atomic(max_nbors); +} + +template +int LJ_TIP4PLong::init(const int ntypes, + double **host_cutsq, double **host_lj1, + double **host_lj2, double **host_lj3, + double **host_lj4, double **host_offset, + double *host_special_lj, const int nlocal, + const int tH, const int tO, + const double a, const double qd, + const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *_screen, + double **host_cut_ljsq, + const double host_cut_coulsq, const double host_cut_coulsqplus, + double *host_special_coul, const double qqrd2e, + const double g_ewald, int* tag, + int *map_array, int map_size, + int *sametag, int max_same) { + int success; + success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, + _screen,lj_tip4p_long,"k_lj_tip4p_long"); + if (success!=0) + return success; + k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib"); + + TypeH = tH; + TypeO = tO; + alpha = a; + qdist = qd; + + // If atom type constants fit in shared memory use fast kernel + int lj_types=ntypes; + shared_types=false; +// int max_shared_types=this->device->max_shared_types(); +// if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) { +// lj_types=max_shared_types; +// shared_types=true; +// } + _lj_types=lj_types; + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_write(lj_types*lj_types*32,*(this->ucl_device), + UCL_WRITE_ONLY); + + for (int i=0; iucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2, + host_cut_ljsq); + + lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4, + host_offset); + + cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY); + this->atom->type_pack1(ntypes,lj_types,cutsq,host_write,host_cutsq); + + sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY); + for (int i=0; i<4; i++) { + host_write[i]=host_special_lj[i]; + host_write[i+4]=host_special_coul[i]; + } + ucl_copy(sp_lj,host_write,8,false); + + force_comp.alloc(72*72, *(this->ucl_device), UCL_READ_WRITE); + + _qqrd2e=qqrd2e; + _g_ewald=g_ewald; + cut_coulsq = host_cut_coulsq; + cut_coulsqplus = host_cut_coulsqplus; + + hneight.alloc(nall*4,*(this->ucl_device), UCL_READ_WRITE); + m.alloc(nall,*(this->ucl_device), UCL_READ_WRITE); + ansO.alloc(nall,*(this->ucl_device), UCL_READ_WRITE); + + // Allocate a host write buffer for data initialization + UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY); + this->tag.alloc(nall,*(this->ucl_device), UCL_READ_WRITE); + for(int i=0; itag, host_tag_write, nall, false); + + //if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same); + this->atom_sametag.alloc(nall, *(this->ucl_device), UCL_READ_WRITE); + for(int i=0; iatom_sametag, host_tag_write, nall, false); + + if(map_size>host_tag_write.cols()) host_tag_write.resize(map_size); + this->map_array.alloc(map_size,*(this->ucl_device), UCL_READ_WRITE); + for(int i=0; imap_array, host_tag_write, map_size, false); + + _allocated=true; + this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+cutsq.row_bytes()+ + sp_lj.row_bytes() + hneight.row_bytes()+m.row_bytes()+ + this->tag.row_bytes()+this->atom_sametag.row_bytes() + + this->map_array.row_bytes(); + return 0; +} + + +template +void LJ_TIP4PLong::clear() { + if (!_allocated) + return; + _allocated=false; + + lj1.clear(); + lj3.clear(); + sp_lj.clear(); + cutsq.clear(); + hneight.clear(); + m.clear(); + tag.clear(); + atom_sametag.clear(); + map_array.clear(); + ansO.clear(); + force_comp.clear(); + + k_pair_distrib.clear(); + + this->clear_atomic(); +} + +template +double LJ_TIP4PLong::host_memory_usage() const { + return this->host_memory_usage_atomic()+sizeof(LJ_TIP4PLong); +} + +// --------------------------------------------------------------------------- +// Calculate energies, forces, and torques +// --------------------------------------------------------------------------- +template +void LJ_TIP4PLong::loop(const bool _eflag, const bool _vflag) { + // Compute the block size and grid size to keep all cores busy + const int BX=this->block_size(); + int eflag, vflag; + if (_eflag) + eflag=1; + else + eflag=0; + + if (_vflag) + vflag=1; + else + vflag=0; + + int GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); + + int ainum=this->ans->inum(); + int nbor_pitch=this->nbor->nbor_pitch(); + this->time_pair.start(); + + this->k_pair.set_size(GX,BX); + if (vflag){ + this->ansO.resize(ainum*3); + } else { + this->ansO.resize(ainum); + } + this->ansO.zero(); + this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &hneight, &m, &TypeO, &TypeH, &alpha, + &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald, + &cut_coulsq, &cut_coulsqplus, &tag, &map_array, + &atom_sametag, &this->ansO); + GX=static_cast(ceil(static_cast(this->ans->inum())/BX)); + this->k_pair_distrib.set_size(GX,BX); + this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv, &eflag, &vflag, + &ainum, &nbor_pitch, &this->_threads_per_atom, + &hneight, &m, &TypeO, &TypeH, &alpha, + &this->atom->q, &this->ansO); + this->time_pair.stop(); +} + + +template +void LJ_TIP4PLong::copy_relations_data(int **hn, double **newsite, int n, + int* tag, int *map_array, int map_size, int *sametag, int max_same, int ago){ + int nall = n; + const int hn_sz = n*4; // matrix size = col size * col number + if(hn_sz > hneight.cols()){ + hneight.resize(hn_sz+1); + } + if (ago == 0) + hneight.zero(); + if(n > m.cols()){ + m.resize(n+1); + } + m.zero(); + + UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY); + if(this->tag.cols() < nall) this->tag.resize(nall); + for(int i=0; itag, host_tag_write, nall, false); + + if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same); + if(this->atom_sametag.cols() < nall) this->atom_sametag.resize(nall); + for(int i=0; iatom_sametag, host_tag_write, nall, false); + + if(map_size>host_tag_write.cols()) host_tag_write.resize(map_size); + if(this->map_array.cols() < map_size) this->map_array.resize(map_size); + for(int i=0; imap_array, host_tag_write, map_size, false); + + host_tag_write.clear(); +} + +template class LJ_TIP4PLong; diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu new file mode 100644 index 0000000000..7c6cec4473 --- /dev/null +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -0,0 +1,518 @@ +#ifdef NV_KERNEL + +#include "lal_aux_fun1.h" +#ifndef _DOUBLE_DOUBLE +texture pos_tex; +texture q_tex; +#else +texture pos_tex; +texture q_tex; +#endif + +#else +#define pos_tex x_ +#define q_tex q_ +#endif + +ucl_inline int atom_mapping(const __global int *map, int glob){ + return map[glob]; +} + +ucl_inline int closest_image(int i, int j, const __global int* sametag, + const __global numtyp4 *restrict x_) +{ + if (j < 0) return j; + + numtyp4 xi; fetch4(xi,i,pos_tex); // = x[i]; + numtyp4 xj; fetch4(xj,j,pos_tex); + + int closest = j; + numtyp delx = xi.x - xj.x; + numtyp dely = xi.y - xj.y; + numtyp delz = xi.z - xj.z; + numtyp rsqmin = delx*delx + dely*dely + delz*delz; + numtyp rsq; + + while (sametag[j] >= 0) { + j = sametag[j]; + fetch4(xj,j,pos_tex); + delx = xi.x - xj.x; + dely = xi.y - xj.y; + delz = xi.z - xj.z; + rsq = delx*delx + dely*dely + delz*delz; + if (rsq < rsqmin) { + rsqmin = rsq; + closest = j; + } + } + + return closest; +} + +ucl_inline void compute_newsite(int iO, int iH1, int iH2, + __global numtyp4 *xM, + numtyp alpha, const __global numtyp4 *restrict x_){ + numtyp4 xO; fetch4(xO,iO,pos_tex); + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + + numtyp delx1 = xH1.x - xO.x; + numtyp dely1 = xH1.y - xO.y; + numtyp delz1 = xH1.z - xO.z; + + numtyp delx2 = xH2.x - xO.x; + numtyp dely2 = xH2.y - xO.y; + numtyp delz2 = xH2.z - xO.z; + + numtyp ap = alpha * (numtyp)0.5; + + (*xM).x = xO.x + ap * (delx1 + delx2); + (*xM).y = xO.y + ap * (dely1 + dely2); + (*xM).z = xO.z + ap * (delz1 + delz2); +} + +__kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom, + __global int *restrict hneigh, + __global numtyp4 *restrict m, + const int typeO, const int typeH, + const numtyp alpha, + const __global numtyp *restrict q_, const __global acctyp4 *restrict ansO) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + int i = BLOCK_ID_X*(BLOCK_SIZE_X)+tid; + + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + + if (i 0) { + vM = ansO[inum +iO]; + engv[inum*2 + i] += vM.x * (acctyp)0.5 * alpha; + engv[inum*3 + i] += vM.y * (acctyp)0.5 * alpha; + engv[inum*4 + i] += vM.z * (acctyp)0.5 * alpha; + vM = ansO[inum*2+iO]; + engv[inum*5 + i] += vM.x * (acctyp)0.5 * alpha; + engv[inum*6 + i] += vM.y * (acctyp)0.5 * alpha; + engv[inum*7 + i] += vM.z * (acctyp)0.5 * alpha; + } + } + } else { + fM = ansO[i]; + int iH1 = hneigh[i*4 ]; + int iH2 = hneigh[i*4+1]; + f.x += fM.x * (acctyp)(1 - alpha); + f.y += fM.y * (acctyp)(1 - alpha); + f.z += fM.z * (acctyp)(1 - alpha); + if (eflag > 0) { + eM = engv[i+inum]; + engv[inum+i] = eM*(acctyp)(1 - alpha); + if (iH1 < inum) engv[inum+iH1] += eM * (acctyp)0.5 * alpha; + if (iH2 < inum) engv[inum+iH2] += eM * (acctyp)0.5 * alpha; + } + if (vflag > 0) { + vM = ansO[inum + i]; + engv[inum*2 + i] += vM.x * (acctyp)(1 - alpha); + engv[inum*3 + i] += vM.y * (acctyp)(1 - alpha); + engv[inum*4 + i] += vM.z * (acctyp)(1 - alpha); + vM = ansO[inum*2 + i]; + engv[inum*5 + i] += vM.x * (acctyp)(1 - alpha); + engv[inum*6 + i] += vM.y * (acctyp)(1 - alpha); + engv[inum*7 + i] += vM.z * (acctyp)(1 - alpha); + } + } + acctyp4 old=ans[i]; + old.x+=f.x; + old.y+=f.y; + old.z+=f.z; + ans[i]=old; + } // if ii +} + +__kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict lj1, + const __global numtyp4 *restrict lj3, + const int lj_types, + const __global numtyp *restrict sp_lj, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom, + __global int *restrict hneigh, + __global numtyp4 *restrict m, + const int typeO, const int typeH, + const numtyp alpha, + const __global numtyp *restrict q_, + const __global numtyp *restrict cutsq, + const numtyp qqrd2e, const numtyp g_ewald, + const numtyp cut_coulsq, const numtyp cut_coulsqplus, + const __global int *restrict tag, const __global int *restrict map, + const __global int *restrict sametag, __global acctyp4 *restrict ansO) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + acctyp energy = (acctyp)0; + acctyp e_coul = (acctyp)0; + acctyp4 f, fO; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0; + acctyp virial[6],vO[6]; + for (int i=0; i<6; i++) { + virial[i]=(acctyp)0; + vO[i]=(acctyp)0; + } + + if (ii= inum) { + non_local_oxy = 1; + if(m[iO].w == 0) { + compute_newsite(iO,iH1,iH2, &m[iO], alpha, x_); + numtyp qO; fetch(qO,iO,q_tex); + m[iO].w = qO; + } + } + } + + for ( ; nbor0) { + numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y); + energy += factor_lj * (e - lj3[mtype].z); + } + if (vflag>0) { + virial[0] += delx*delx*forcelj; + virial[1] += dely*dely*forcelj; + virial[2] += delz*delz*forcelj; + virial[3] += delx*dely*forcelj; + virial[4] += delx*delz*forcelj; + virial[5] += dely*delz*forcelj; + } + } // if LJ + + if (rsq < cut_coulsqplus) { //cut_coulsqplus + int jH1, jH2, jO; + numtyp qj; fetch(qj,j,q_tex); + numtyp4 x2 = jx; + if(itype == typeO || jtype == typeO) { + if (jtype == typeO) { + jO = j; + if (hneigh[j*4+2] != -1) { + jH1 = atom_mapping(map,tag[j] + 1); + jH2 = atom_mapping(map,tag[j] + 2); + // set iH1,iH2 to closest image to O + jH1 = closest_image(j, jH1, sametag, x_); + jH2 = closest_image(j, jH2, sametag, x_); + hneigh[j*4 ] = jH1; + hneigh[j*4+1] = jH2; + hneigh[j*4+2] = -1; + hneigh[jH1*4 ] = j; + hneigh[jH1*4+1] += -1; + hneigh[jH1*4+2] = -1; + hneigh[jH2*4 ] = j; + hneigh[jH2*4+1] += -1; + hneigh[jH2*4+2] = -1; + } else { + jH1 = hneigh[j*4 ]; + jH2 = hneigh[j*4+1]; + } + if (m[j].w == 0) { + compute_newsite(j, jH1, jH2, &m[j], alpha, x_); + m[j].w = qj; + } + x2 = m[j]; + } + delx = x1.x-x2.x; + dely = x1.y-x2.y; + delz = x1.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + } + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + + numtyp prefactor = qj; + prefactor *= qqrd2e*qtmp/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + + if (itype == typeH) { + f.x += delx * force_coul; + f.y += dely * force_coul; + f.z += delz * force_coul; + } else { + fO.x += delx * force_coul; + fO.y += dely * force_coul; + fO.z += delz * force_coul; + fO.w += -1; + } + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul); + } + if (vflag>0) { + acctyp4 fd; + fd.x = delx*force_coul; + fd.y = dely*force_coul; + fd.z = delz*force_coul; + if (itype == typeH) { + if (jtype == typeH){ + virial[0] += delx*fd.x; + virial[1] += dely*fd.y; + virial[2] += delz*fd.z; + virial[3] += delx*fd.y; + virial[4] += delx*fd.z; + virial[5] += dely*fd.z; + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdj; + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + virial[0] += (ix.x - vdj.x)*fd.x; + virial[1] += (ix.y - vdj.y)*fd.y; + virial[2] += (ix.z - vdj.z)*fd.z; + virial[3] += (ix.x - vdj.x)*fd.y; + virial[4] += (ix.x - vdj.x)*fd.z; + virial[5] += (ix.y - vdj.y)*fd.z; + } + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdi, vdj; + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); + vdi.x = xO.x*cO + xH1.x*cH + xH2.x*cH; + vdi.y = xO.y*cO + xH1.y*cH + xH2.y*cH; + vdi.z = xO.z*cO + xH1.z*cH + xH2.z*cH; + if (jtype != typeH){ + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + } else vdj = jx; + vO[0] += 0.5*(vdi.x - vdj.x)*fd.x; + vO[1] += 0.5*(vdi.y - vdj.y)*fd.y; + vO[2] += 0.5*(vdi.z - vdj.z)*fd.z; + vO[3] += 0.5*(vdi.x - vdj.x)*fd.y; + vO[4] += 0.5*(vdi.x - vdj.x)*fd.z; + vO[5] += 0.5*(vdi.y - vdj.y)*fd.z; + } + } + } + if (non_local_oxy == 1) { + if (iO == j) { + x2 = ix; + qj = qtmp; + } + numtyp4 x1m = m[iO]; + delx = x1m.x-x2.x; + dely = x1m.y-x2.y; + delz = x1m.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + + numtyp prefactor = qj; + prefactor *= qqrd2e*x1m.w/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 fd; + fd.x = delx * force_coul * cH; + fd.y = dely * force_coul * cH; + fd.z = delz * force_coul * cH; + + f.x += fd.x; + f.y += fd.y; + f.z += fd.z; + + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha; + } + if (vflag>0) { + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); + + virial[0] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.x; + virial[1] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.y; + virial[2] += ((xO.z*cO + xH1.z*cH + xH2.z*cH) - x2.z) * fd.z; + virial[3] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.y; + virial[4] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.z; + virial[5] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.z; + } + } + } + } // if cut_coulsqplus + } // for nbor + if (t_per_atom>1) { + __local acctyp red_acc[6][BLOCK_PAIR]; + red_acc[0][tid]=fO.x; + red_acc[1][tid]=fO.y; + red_acc[2][tid]=fO.z; + red_acc[3][tid]=fO.w; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<4; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + fO.x=red_acc[0][tid]; + fO.y=red_acc[1][tid]; + fO.z=red_acc[2][tid]; + fO.w=red_acc[3][tid]; + if (vflag>0) { + for (int r=0; r<6; r++) red_acc[r][tid]=vO[r]; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<6; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; + } + } + if(offset == 0) { + ansO[i] = fO; + if (vflag>0) { + ansO[inum + i].x = vO[0]; + ansO[inum + i].y = vO[1]; + ansO[inum + i].z = vO[2]; + ansO[inum*2 + i].x = vO[3]; + ansO[inum*2 + i].y = vO[4]; + ansO[inum*2 + i].z = vO[5]; + } + } + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); + } // if ii +} + + +__kernel void k_lj_tip4p_long_fast(){} diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h new file mode 100644 index 0000000000..4bd6670aa8 --- /dev/null +++ b/lib/gpu/lal_lj_tip4p_long.h @@ -0,0 +1,95 @@ +#ifndef LAL_LJ_TIP4P_LONG_H +#define LAL_LJ_TIP4P_LONG_H + +#include "lal_base_charge.h" + +namespace LAMMPS_AL { + +template +class LJ_TIP4PLong : public BaseCharge { +public: + LJ_TIP4PLong(); + ~LJ_TIP4PLong(); + + /// Clear any previous data and set up for a new LAMMPS run + /** \param max_nbors initial number of rows in the neighbor matrix + * \param cell_size cutoff + skin + * \param gpu_split fraction of particles handled by device + * + * Returns: + * - 0 if successfull + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(const int ntypes, double **host_cutsq, + double **host_lj1, double **host_lj2, double **host_lj3, + double **host_lj4, double **host_offset, double *host_special_lj, + const int nlocal, const int tH, const int tO, + const double alpha, const double qdist, + const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *screen, + double **host_cut_ljsq, + const double host_cut_coulsq, const double host_cut_coulsqplus, + double *host_special_coul, const double qqrd2e, + const double g_ewald, int* tag, + int *map_array, int map_size, + int *sametag, int max_same); + + /// Clear all host and device data + /** \note This is called at the beginning of the init() routine **/ + void clear(); + + /// Returns memory usage on device per atom + int bytes_per_atom(const int max_nbors) const; + + /// Total host memory used by library for pair style + double host_memory_usage() const; + + /// Copy data which is easier to compute in LAMMPS_NS + void copy_relations_data(int **hn, double **m, int n,int* tag, int *map_array, int map_size, + int *sametag, int max_same, int ago); + + // --------------------------- TYPE DATA -------------------------- + + /// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq_vdw + UCL_D_Vec lj1; + /// lj3.x = lj3, lj3.y = lj4, lj3.z = offset + UCL_D_Vec lj3; + /// cutsq + UCL_D_Vec cutsq; + /// Special LJ values [0-3] and Special Coul values [4-7] + UCL_D_Vec sp_lj; + + /// If atom type constants fit in shared memory, use fast kernels + bool shared_types; + + /// Number of atom types + int _lj_types; + + numtyp _qqrd2e, _g_ewald; + /// TIP4P water parameters + int TypeO, TypeH; + numtyp alpha, qdist; + numtyp cut_coulsq, cut_coulsqplus; + + UCL_D_Vec hneight; + UCL_D_Vec m; // position and charge of virtual particle + UCL_D_Vec ansO; // force applied to virtual particle + UCL_D_Vec force_comp; + + UCL_D_Vec tag; + UCL_D_Vec map_array; + UCL_D_Vec atom_sametag; + + UCL_Kernel k_pair_distrib; + + private: + bool _allocated; + void loop(const bool _eflag, const bool _vflag); +}; + +} + +#endif diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp new file mode 100644 index 0000000000..00698af82a --- /dev/null +++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp @@ -0,0 +1,135 @@ +#include +#include +#include + +#include "lal_lj_tip4p_long.h" + +using namespace std; +using namespace LAMMPS_AL; + +static LJ_TIP4PLong LJTIP4PLMF; + +// --------------------------------------------------------------------------- +// Allocate memory on host and device and copy constants to device +// --------------------------------------------------------------------------- +int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double *special_lj, const int inum, + const int tH, const int tO, + const double alpha, const double qdist, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double **host_cut_ljsq, + const double host_cut_coulsq, const double host_cut_coulsqplus, + double *host_special_coul, const double qqrd2e, + const double g_ewald, int* tag, + int *map_array, int map_size, + int *sametag, int max_same) { + LJTIP4PLMF.clear(); + gpu_mode=LJTIP4PLMF.device->gpu_mode(); + double gpu_split=LJTIP4PLMF.device->particle_split(); + int first_gpu=LJTIP4PLMF.device->first_device(); + int last_gpu=LJTIP4PLMF.device->last_device(); + int world_me=LJTIP4PLMF.device->world_me(); + int gpu_rank=LJTIP4PLMF.device->gpu_rank(); + int procs_per_gpu=LJTIP4PLMF.device->procs_per_gpu(); + + LJTIP4PLMF.device->init_message(screen,"lj/cut/tip4p/long/gpu",first_gpu,last_gpu); + + bool message=false; + if (LJTIP4PLMF.device->replica_me()==0 && screen) + message=true; + + if (message) { + fprintf(screen,"Initializing Device and compiling on process 0..."); + fflush(screen); + } + + int init_ok=0; + if (world_me==0) + init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, + host_lj4, offset, special_lj, inum, + tH, tO, alpha, qdist, nall, 300, + maxspecial, cell_size, gpu_split, screen, + host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus, + host_special_coul, qqrd2e, g_ewald, tag, + map_array, map_size, + sametag, max_same); + + LJTIP4PLMF.device->world_barrier(); + if (message) + fprintf(screen,"Done.\n"); + + for (int i=0; igpu_barrier(); + if (message) + fprintf(screen,"Done.\n"); + } + if (message) + fprintf(screen,"\n"); + + if (init_ok==0) + LJTIP4PLMF.estimate_gpu_overhead(); + return init_ok; +} + + + +void ljtip4p_long_gpu_clear() { + LJTIP4PLMF.clear(); +} + +int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum_full, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, const double cpu_time, + bool &success, double *host_q, double *boxlo, + double *prd) { + return LJTIP4PLMF.compute(ago, inum_full, nall, host_x, host_type, sublo, + subhi, tag, nspecial, special, eflag, vflag, eatom, + vatom, host_start, ilist, jnum, cpu_time, success, + host_q,boxlo, prd); +} + +void ljtip4p_long_gpu_compute(const int ago, const int inum_full, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, bool &success,double *host_q, + const int nlocal, double *boxlo, double *prd) { + LJTIP4PLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj, + firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q, + nlocal,boxlo,prd); +} + +double ljtip4p_long_gpu_bytes() { + return LJTIP4PLMF.host_memory_usage(); +} + +void ljtip4p_long_copy_molecule_data(int **hn, double **m, int n, int* tag, + int *map_array, int map_size, + int *sametag, int max_same, int ago){ + LJTIP4PLMF.copy_relations_data(hn, m, n, tag,map_array,map_size,sametag, max_same, ago); +} + + diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh index 20429009db..f46c3b7fe0 100755 --- a/src/GPU/Install.sh +++ b/src/GPU/Install.sh @@ -143,6 +143,8 @@ action pair_ufm_gpu.cpp action pair_ufm_gpu.h action pair_lj_cut_dipole_long_gpu.cpp pair_lj_cut_dipole_long.cpp action pair_lj_cut_dipole_long_gpu.h pair_lj_cut_dipole_long.cpp +action pair_lj_cut_tip4p_long_gpu.h +action pair_lj_cut_tip4p_long_gpu.cpp # edit 2 Makefile.package files to include/exclude package info diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp new file mode 100644 index 0000000000..5e8e746c85 --- /dev/null +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -0,0 +1,234 @@ +#include +#include +#include +#include +#include "pair_lj_cut_tip4p_long_gpu.h" +#include "atom.h" +#include "atom_vec.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "integrate.h" +#include "memory.h" +#include "error.h" +#include "neigh_request.h" +#include "universe.h" +#include "update.h" +#include "domain.h" +#include "kspace.h" +#include "angle.h" +#include "bond.h" +#include "gpu_extra.h" + +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +using namespace LAMMPS_NS; + +// External functions from cuda library for atom decomposition + +int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double *special_lj, const int nlocal, + const int tH, const int tO, const double alpha, const double qdist, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double **host_cut_ljsq, const double host_cut_coulsq, + const double host_cut_coulsqplus, + double *host_special_coul, const double qqrd2e, + const double g_ewald, int* tag, + int *map_array, int map_size, + int *sametag, int max_same); +void ljtip4p_long_gpu_clear(); +int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum, + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, + const double cpu_time, bool &success, double *host_q, + double *boxlo, double *prd); +void ljtip4p_long_gpu_compute(const int ago, const int inum, const int nall, + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, + bool &success, double *host_q, const int nlocal, + double *boxlo, double *prd); +double ljtip4p_long_gpu_bytes(); +void ljtip4p_long_copy_molecule_data(int **, double **, int, int* , int *, int, int *, int , int); + +/* ---------------------------------------------------------------------- */ + +PairLJCutTIP4PLongGPU::PairLJCutTIP4PLongGPU(LAMMPS *lmp) +: PairLJCutTIP4PLong(lmp), gpu_mode(GPU_FORCE) +{ + respa_enable = 0; + reinitflag = 0; + cpu_time = 0.0; + GPU_EXTRA::gpu_ready(lmp->modify, lmp->error); +} + +/* ---------------------------------------------------------------------- + free all arrays +------------------------------------------------------------------------- */ + +PairLJCutTIP4PLongGPU::~PairLJCutTIP4PLongGPU() +{ + ljtip4p_long_gpu_clear(); +} + +/* ---------------------------------------------------------------------- */ + +void PairLJCutTIP4PLongGPU::compute(int eflag, int vflag) +{ + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + int nall = atom->nlocal + atom->nghost; + int inum, host_start; + + ljtip4p_long_copy_molecule_data(hneigh, newsite, nall, atom->tag, + atom->get_map_array(), atom->get_map_size(), + atom->sametag, atom->get_max_same(), neighbor->ago); + + bool success = true; + int *ilist, *numneigh, **firstneigh; + if (gpu_mode != GPU_FORCE) { + inum = atom->nlocal; + firstneigh = ljtip4p_long_gpu_compute_n(neighbor->ago, inum, nall, + atom->x, atom->type, domain->sublo, + domain->subhi, atom->tag, atom->nspecial, + atom->special, eflag, vflag, eflag_atom, + vflag_atom, host_start, &ilist, &numneigh, + cpu_time, success, atom->q, domain->boxlo, + domain->prd); + } else { + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + ljtip4p_long_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, + ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, + vflag_atom, host_start, cpu_time, success, atom->q, + atom->nlocal, domain->boxlo, domain->prd); + } + if (!success) + error->one(FLERR,"Insufficient memory on accelerator"); + +// if (host_starttag_enable == 0) + error->all(FLERR,"Pair style lj/cut/tip4p/long/gpu requires atom IDs"); + if (!atom->q_flag) + error->all(FLERR, + "Pair style lj/cut/tip4p/long/gpu requires atom attribute q"); + if (force->bond == NULL) + error->all(FLERR,"Must use a bond style with TIP4P potential"); + if (force->angle == NULL) + error->all(FLERR,"Must use an angle style with TIP4P potential"); + + if (atom->map_style == 2) + error->all(FLERR,"GPU-accelerated lj/cut/tip4p/long currently requires map style 'array' (atom_modify map array)"); + + //PairLJCutCoulLong::init_style(); + // Repeat cutsq calculation because done after call to init_style + double maxcut = -1.0; + double cut; + for (int i = 1; i <= atom->ntypes; i++) { + for (int j = i; j <= atom->ntypes; j++) { + if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) { + cut = init_one(i,j); + cut *= cut; + if (cut > maxcut) + maxcut = cut; + cutsq[i][j] = cutsq[j][i] = cut; + } else + cutsq[i][j] = cutsq[j][i] = 0.0; + } + } + double cell_size = sqrt(maxcut) + neighbor->skin; + + // insure use of KSpace long-range solver, set g_ewald + if (force->kspace == NULL) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + + // setup force tables + if (ncoultablebits) init_tables(cut_coul,cut_respa); + + int maxspecial=0; + if (atom->molecular) + maxspecial=atom->maxspecial; + + // set alpha parameter + double theta = force->angle->equilibrium_angle(typeA); + double blen = force->bond->equilibrium_distance(typeB); + alpha = qdist / (cos(0.5*theta) * blen); + + cut_coulsq = cut_coul * cut_coul; + double cut_coulsqplus = (cut_coul+qdist+blen) * (cut_coul+qdist+blen); + if (maxcut < cut_coulsqplus) { + cell_size = (cut_coul+qdist+blen) + neighbor->skin; + } + if (comm->cutghostuser < cell_size) { + comm->cutghostuser = cell_size; + if (comm->me == 0) + error->warning(FLERR,"Increasing communication cutoff for TIP4P GPU style"); + } + + int success = ljtip4p_long_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, + offset, force->special_lj, atom->nlocal, + typeH, typeO, alpha, qdist, + atom->nlocal+atom->nghost, 300, maxspecial, + cell_size, gpu_mode, screen, cut_ljsq, + cut_coulsq, cut_coulsqplus, + force->special_coul, force->qqrd2e, + g_ewald, + atom->tag, + atom->get_map_array(), atom->get_map_size(), + atom->sametag, atom->get_max_same()); + GPU_EXTRA::check_flag(success,error,world); + if (gpu_mode == GPU_FORCE) { + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->cut = 1; + neighbor->requests[irequest]->cutoff = cut_coul+qdist+blen + neighbor->skin; + } +} + +/* ---------------------------------------------------------------------- */ + +double PairLJCutTIP4PLongGPU::memory_usage() +{ + double bytes = PairLJCutTIP4PLong::memory_usage(); + return bytes + ljtip4p_long_gpu_bytes(); +} + +/* ---------------------------------------------------------------------- */ + +//void PairLJCutTIP4PLongGPU::cpu_compute(int start, int inum, int eflag, int vflag, +// int *ilist, int *numneigh, int **firstneigh) { +// error->all(FLERR,"PairLJCutTIP4PLongGPU::cpu_compute not implemented"); +//} diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h new file mode 100644 index 0000000000..23b96e201a --- /dev/null +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -0,0 +1,32 @@ +#ifdef PAIR_CLASS + +PairStyle(lj/cut/tip4p/long/gpu,PairLJCutTIP4PLongGPU) + +#else + +#ifndef LMP_PAIR_LJ_TIP4P_LONG_GPU_H +#define LMP_PAIR_LJ_TIP4P_LONG_GPU_H + +#include "pair_lj_cut_tip4p_long.h" + +namespace LAMMPS_NS { + +class PairLJCutTIP4PLongGPU : public PairLJCutTIP4PLong { + public: + PairLJCutTIP4PLongGPU(LAMMPS *lmp); + ~PairLJCutTIP4PLongGPU(); +// void cpu_compute(int, int, int, int, int *, int *, int **); + void compute(int, int); + void init_style(); + double memory_usage(); + + enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH }; + + private: + int gpu_mode; + double cpu_time; +}; + +} +#endif +#endif diff --git a/src/atom.h b/src/atom.h index 81f643c007..4c640f3252 100644 --- a/src/atom.h +++ b/src/atom.h @@ -287,6 +287,7 @@ class Atom : protected Pointers { inline int* get_map_array() {return map_array;}; inline int get_map_size() {return map_tag_max+1;}; + inline int get_max_same() {return max_same;}; inline int get_map_maxarray() {return map_maxarray+1;}; bigint memory_usage(); From f803ba56558aec87be6df267f2870b7637aaa5cb Mon Sep 17 00:00:00 2001 From: Vsevak Date: Tue, 12 Nov 2019 21:35:36 +0300 Subject: [PATCH 016/151] Add shfl_xor sum to kernel for ARCH>=300 --- lib/gpu/lal_lj_tip4p_long.cu | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 7c6cec4473..1ea6de1d41 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -472,6 +472,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, } // if cut_coulsqplus } // for nbor if (t_per_atom>1) { +#if (ARCH < 300) __local acctyp red_acc[6][BLOCK_PAIR]; red_acc[0][tid]=fO.x; red_acc[1][tid]=fO.y; @@ -497,6 +498,20 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, } for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; } +#else + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + fO.x += shfl_xor(fO.x, s, t_per_atom); + fO.y += shfl_xor(fO.y, s, t_per_atom); + fO.z += shfl_xor(fO.z, s, t_per_atom); + fO.w += shfl_xor(fO.w, s, t_per_atom); + } + if (vflag>0) { + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + for (int r=0; r<6; r++) + vO[r] += shfl_xor(vO[r], s, t_per_atom); + } + } +#endif } if(offset == 0) { ansO[i] = fO; From 7e92c2e0eea51310222c2cc7f8966bf5d1ce3f02 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 13 Nov 2019 14:30:13 -0500 Subject: [PATCH 017/151] Add more detailed code documentation --- src/library.cpp | 88 +++++++++++++++++++++++++++++++++++-------------- src/library.h | 2 +- 2 files changed, 64 insertions(+), 26 deletions(-) diff --git a/src/library.cpp b/src/library.cpp index 407ec454a9..ee98e47aaa 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -1731,12 +1731,31 @@ int lammps_get_last_error_message(void *ptr, char * buffer, int buffer_size) { #endif -/* ---------------------------------------------------------------------- - Find neighbor list index for pair style -------------------------------------------------------------------------- */ -int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request) { +/******************************************************************************* + * Find neighbor list index of pair style neighbor list + * + * Try finding pair instance that matches style. If exact is set, the pair must + * match style exactly. If exact is 0, style must only be contained. If pair is + * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. + * + * Once the pair instance has been identified, multiple neighbor list requests + * may be found. Every neighbor list is uniquely identified by its request + * index. Thus, providing this request index ensures that the correct neighbor + * list index is returned. + * + * @param ptr Pointer to LAMMPS instance + * @param style String used to search for pair style instance + * @param exact Flag to control whether style should match exactly or only + * must be contained in pair style name + * @param nsub match nsub-th hybrid sub-style + * @param request request index that specifies which neighbor list should be + * returned, in case there are multiple neighbor lists requests + * for the found pair style + * @return return neighbor list index if found, otherwise -1 + ******************************************************************************/ +int lammps_find_pair_neighlist(void* ptr, char * style, int exact, int nsub, int request) { LAMMPS * lmp = (LAMMPS *) ptr; - Pair* pair = lmp->force->pair_match(style, 1, nsub); + Pair* pair = lmp->force->pair_match(style, exact, nsub); if (pair != NULL) { // find neigh list @@ -1752,11 +1771,15 @@ int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request) { return -1; } -/* ---------------------------------------------------------------------- - Find neighbor list index for compute with given fix ID - The request ID identifies which request it is in case of there are - multiple neighbor lists for this fix -------------------------------------------------------------------------- */ +/******************************************************************************* + * Find neighbor list index of fix neighbor list + * + * @param ptr Pointer to LAMMPS instance + * @param id Identifier of fix instance + * @param request request index that specifies which request should be returned, + * in case there are multiple neighbor lists for this fix + * @return return neighbor list index if found, otherwise -1 + ******************************************************************************/ int lammps_find_fix_neighlist(void* ptr, char * id, int request) { LAMMPS * lmp = (LAMMPS *) ptr; Fix* fix = NULL; @@ -1784,12 +1807,15 @@ int lammps_find_fix_neighlist(void* ptr, char * id, int request) { return -1; } -/* ---------------------------------------------------------------------- - Find neighbor list index for compute with given compute ID - The request ID identifies which request it is in case of there are - multiple neighbor lists for this compute -------------------------------------------------------------------------- */ - +/******************************************************************************* + * Find neighbor list index of compute neighbor list + * + * @param ptr Pointer to LAMMPS instance + * @param id Identifier of fix instance + * @param request request index that specifies which request should be returned, + * in case there are multiple neighbor lists for this fix + * @return return neighbor list index if found, otherwise -1 + ******************************************************************************/ int lammps_find_compute_neighlist(void* ptr, char * id, int request) { LAMMPS * lmp = (LAMMPS *) ptr; Compute* compute = NULL; @@ -1817,10 +1843,14 @@ int lammps_find_compute_neighlist(void* ptr, char * id, int request) { return -1; } -/* ---------------------------------------------------------------------- - Return the number of entries in the neighbor list with given index -------------------------------------------------------------------------- */ - +/******************************************************************************* + * Return the number of entries in the neighbor list with given index + * + * @param ptr Pointer to LAMMPS instance + * @param idx neighbor list index + * @return return number of entries in neighbor list, -1 if idx is + * not a valid index + ******************************************************************************/ int lammps_neighlist_num_elements(void * ptr, int idx) { LAMMPS * lmp = (LAMMPS *) ptr; Neighbor * neighbor = lmp->neighbor; @@ -1833,11 +1863,19 @@ int lammps_neighlist_num_elements(void * ptr, int idx) { return list->inum; } -/* ---------------------------------------------------------------------- - Return atom index, number of neighbors and neighbor array for neighbor - list entry -------------------------------------------------------------------------- */ - +/******************************************************************************* + * Return atom local index, number of neighbors, and array of neighbor local + * atom indices of neighbor list entry + * + * @param ptr Pointer to LAMMPS instance + * @param idx neighbor list index + * @param element neighbor list element index + * @param[out] iatom atom local index in range [0, nlocal + nghost), -1 if + invalid idx or element index + * @param[out] numneigh number of neighbors of atom i or 0 + * @param[out] neighbors pointer to array of neighbor atom local indices or + * NULL + ******************************************************************************/ void lammps_neighlist_element_neighbors(void * ptr, int idx, int element, int * iatom, int * numneigh, int ** neighbors) { LAMMPS * lmp = (LAMMPS *) ptr; Neighbor * neighbor = lmp->neighbor; diff --git a/src/library.h b/src/library.h index 3d67a46974..ce5e983f2f 100644 --- a/src/library.h +++ b/src/library.h @@ -78,7 +78,7 @@ int lammps_config_has_jpeg_support(); int lammps_config_has_ffmpeg_support(); int lammps_config_has_exceptions(); -int lammps_find_pair_neighlist(void* ptr, char * style, int nsub, int request); +int lammps_find_pair_neighlist(void* ptr, char * style, int exact, int nsub, int request); int lammps_find_fix_neighlist(void* ptr, char * id, int request); int lammps_find_compute_neighlist(void* ptr, char * id, int request); int lammps_neighlist_num_elements(void* ptr, int idx); From 28a9dc40cbf615b03f90e9cb3d629c779599a739 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 13 Nov 2019 15:53:25 -0500 Subject: [PATCH 018/151] Add docstring to new lammps.py methods --- python/lammps.py | 92 +++++++++++++++++++++++++++++++++++++++++++++--- 1 file changed, 88 insertions(+), 4 deletions(-) diff --git a/python/lammps.py b/python/lammps.py index 665c8b43b8..e8fc240c75 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -52,6 +52,17 @@ class MPIAbortException(Exception): return repr(self.message) class NeighList: + """This is a wrapper class that exposes the contents of a neighbor list + + It can be used like a regular Python list. + + Internally it uses the lower-level LAMMPS C-library interface. + + :param lmp: reference to instance of :class:`lammps` + :type lmp: lammps + :param idx: neighbor list index + :type idx: int + """ def __init__(self, lmp, idx): self.lmp = lmp self.idx = idx @@ -64,15 +75,24 @@ class NeighList: @property def size(self): + """ + :return: number of elements in neighbor list + """ return self.lmp.get_neighlist_size(self.idx) def get(self, element): + """ + :return: tuple with atom local index, number of neighbors and array of neighbor local atom indices + :rtype: (int, int, numpy.array) + """ iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element) return iatom, numneigh, neighbors + # the methods below implement the iterator interface, so NeighList can be used like a regular Python list + def __getitem__(self, element): return self.get(element) - + def __len__(self): return self.size @@ -169,7 +189,7 @@ class lammps(object): [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p] self.lib.lammps_scatter_atoms_subset.restype = None - self.lib.lammps_find_pair_neighlist.argtypes = [c_void_p, c_char_p, c_int, c_int] + self.lib.lammps_find_pair_neighlist.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int] self.lib.lammps_find_pair_neighlist.restype = c_int self.lib.lammps_find_fix_neighlist.argtypes = [c_void_p, c_char_p, c_int] @@ -699,29 +719,93 @@ class lammps(object): self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller) def get_neighlist(self, idx): + """Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index + + :param idx: index of neighbor list + :type idx: int + :return: an instance of :class:`NeighList` wrapping access to neighbor list data + :rtype: NeighList + """ if idx < 0: return None return NeighList(self, idx) - def find_pair_neighlist(self, style, nsub=0, request=0): + def find_pair_neighlist(self, style, exact=True, nsub=0, request=0): + """Find neighbor list index of pair style neighbor list + + Try finding pair instance that matches style. If exact is set, the pair must + match style exactly. If exact is 0, style must only be contained. If pair is + of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style. + + Once the pair instance has been identified, multiple neighbor list requests + may be found. Every neighbor list is uniquely identified by its request + index. Thus, providing this request index ensures that the correct neighbor + list index is returned. + + :param style: name of pair style that should be searched for + :type style: string + :param exact: controls whether style should match exactly or only must be contained in pair style name, defaults to True + :type exact: bool, optional + :param nsub: match nsub-th hybrid sub-style, defaults to 0 + :type nsub: int, optional + :param request: index of neighbor list request, in case there are more than one, defaults to 0 + :type request: int, optional + :return: neighbor list index if found, otherwise -1 + :rtype: int + """ style = style.encode() - idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, nsub, request) + exact = int(exact) + idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, request) return self.get_neighlist(idx) def find_fix_neighlist(self, fixid, request=0): + """Find neighbor list index of fix neighbor list + + :param fixid: name of fix + :type fixid: string + :param request: index of neighbor list request, in case there are more than one, defaults to 0 + :type request: int, optional + :return: neighbor list index if found, otherwise -1 + :rtype: int + """ fixid = fixid.encode() idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, request) return self.get_neighlist(idx) def find_compute_neighlist(self, computeid, request=0): + """Find neighbor list index of compute neighbor list + + :param computeid: name of compute + :type computeid: string + :param request: index of neighbor list request, in case there are more than one, defaults to 0 + :type request: int, optional + :return: neighbor list index if found, otherwise -1 + :rtype: int + """ computeid = computeid.encode() idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, request) return self.get_neighlist(idx) def get_neighlist_size(self, idx): + """Return the number of elements in neighbor list with the given index + + :param idx: neighbor list index + :type idx: int + :return: number of elements in neighbor list with index idx + :rtype: int + """ return self.lib.lammps_neighlist_num_elements(self.lmp, idx) def get_neighlist_element_neighbors(self, idx, element): + """Return data of neighbor list entry + + :param element: neighbor list index + :type element: int + :param element: neighbor list element index + :type element: int + :return: tuple with atom local index, number of neighbors and array of neighbor local atom indices + :rtype: (int, int, numpy.array) + """ c_iatom = c_int() c_numneigh = c_int() c_neighbors = POINTER(c_int)() From 62b3e790220d751dca64ff82c0fabb89adb7d3a0 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 13 Nov 2019 15:54:22 -0500 Subject: [PATCH 019/151] Add autodoc for lammps.lammps and lammps.NeighList --- doc/src/Python_library.rst | 21 ++- doc/txt/Python_library.txt | 256 -------------------------------- doc/utils/sphinx-config/conf.py | 6 +- 3 files changed, 20 insertions(+), 263 deletions(-) delete mode 100644 doc/txt/Python_library.txt diff --git a/doc/src/Python_library.rst b/doc/src/Python_library.rst index 8ad01e8a2b..e079df1a04 100644 --- a/doc/src/Python_library.rst +++ b/doc/src/Python_library.rst @@ -9,7 +9,7 @@ below assumes you have first imported the "lammps" module in your Python script, as follows: -.. parsed-literal:: +.. code-block:: Python from lammps import lammps @@ -23,7 +23,7 @@ The python/examples directory has Python scripts which show how Python can run LAMMPS, grab data, change it, and put it back into LAMMPS. -.. parsed-literal:: +.. code-block:: Python lmp = lammps() # create a LAMMPS object using the default liblammps.so library # 4 optional args are allowed: name, cmdargs, ptr, comm @@ -100,7 +100,7 @@ can run LAMMPS, grab data, change it, and put it back into LAMMPS. The lines -.. parsed-literal:: +.. code-block:: Python from lammps import lammps lmp = lammps() @@ -117,7 +117,7 @@ prompt. If the ptr argument is set like this: -.. parsed-literal:: +.. code-block:: Python lmp = lammps(ptr=lmpptr) @@ -134,7 +134,7 @@ Note that you can create multiple LAMMPS objects in your Python script, and coordinate and run multiple simulations, e.g. -.. parsed-literal:: +.. code-block:: Python from lammps import lammps lmp1 = lammps() @@ -230,7 +230,7 @@ ctypes vector of ints or doubles, allocated and initialized something like this: -.. parsed-literal:: +.. code-block:: Python from ctypes import \* natoms = lmp.get_natoms() @@ -265,6 +265,15 @@ following steps: Python script. +---------- + +.. autoclass:: lammps.lammps + :members: + :no-undoc-members: + +.. autoclass:: lammps.NeighList + :members: + :no-undoc-members: .. _lws: http://lammps.sandia.gov .. _ld: Manual.html diff --git a/doc/txt/Python_library.txt b/doc/txt/Python_library.txt deleted file mode 100644 index d9ddbe0cbb..0000000000 --- a/doc/txt/Python_library.txt +++ /dev/null @@ -1,256 +0,0 @@ -"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws - -"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -Python library interface :h3 - -As described previously, the Python interface to LAMMPS consists of a -Python "lammps" module, the source code for which is in -python/lammps.py, which creates a "lammps" object, with a set of -methods that can be invoked on that object. The sample Python code -below assumes you have first imported the "lammps" module in your -Python script, as follows: - -from lammps import lammps :pre - -These are the methods defined by the lammps module. If you look at -the files src/library.cpp and src/library.h you will see they -correspond one-to-one with calls you can make to the LAMMPS library -from a C++ or C or Fortran program, and which are described on the -"Howto library"_Howto_library.html doc page. - -The python/examples directory has Python scripts which show how Python -can run LAMMPS, grab data, change it, and put it back into LAMMPS. - -lmp = lammps() # create a LAMMPS object using the default liblammps.so library - # 4 optional args are allowed: name, cmdargs, ptr, comm -lmp = lammps(ptr=lmpptr) # use lmpptr as previously created LAMMPS object -lmp = lammps(comm=split) # create a LAMMPS object with a custom communicator, requires mpi4py 2.0.0 or later -lmp = lammps(name="g++") # create a LAMMPS object using the liblammps_g++.so library -lmp = lammps(name="g++",cmdargs=list) # add LAMMPS command-line args, e.g. list = \["-echo","screen"\] :pre - -lmp.close() # destroy a LAMMPS object :pre - -version = lmp.version() # return the numerical version id, e.g. LAMMPS 2 Sep 2015 -> 20150902 :pre - -lmp.file(file) # run an entire input script, file = "in.lj" -lmp.command(cmd) # invoke a single LAMMPS command, cmd = "run 100" -lmp.commands_list(cmdlist) # invoke commands in cmdlist = ["run 10", "run 20"] -lmp.commands_string(multicmd) # invoke commands in multicmd = "run 10\nrun 20" :pre - -size = lmp.extract_setting(name) # return data type info :pre - -xlo = lmp.extract_global(name,type) # extract a global quantity - # name = "boxxlo", "nlocal", etc - # type = 0 = int - # 1 = double :pre - -boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box() # extract box info :pre - -coords = lmp.extract_atom(name,type) # extract a per-atom quantity - # name = "x", "type", etc - # type = 0 = vector of ints - # 1 = array of ints - # 2 = vector of doubles - # 3 = array of doubles :pre - -eng = lmp.extract_compute(id,style,type) # extract value(s) from a compute -v3 = lmp.extract_fix(id,style,type,i,j) # extract value(s) from a fix - # id = ID of compute or fix - # style = 0 = global data - # 1 = per-atom data - # 2 = local data - # type = 0 = scalar - # 1 = vector - # 2 = array - # i,j = indices of value in global vector or array :pre - -var = lmp.extract_variable(name,group,flag) # extract value(s) from a variable - # name = name of variable - # group = group ID (ignored for equal-style variables) - # flag = 0 = equal-style variable - # 1 = atom-style variable :pre - -value = lmp.get_thermo(name) # return current value of a thermo keyword -natoms = lmp.get_natoms() # total # of atoms as int :pre - -flag = lmp.set_variable(name,value) # set existing named string-style variable to value, flag = 0 if successful -lmp.reset_box(boxlo,boxhi,xy,yz,xz) # reset the simulation box size :pre - -data = lmp.gather_atoms(name,type,count) # return per-atom property of all atoms gathered into data, ordered by atom ID - # name = "x", "charge", "type", etc -data = lmp.gather_atoms_concat(name,type,count) # ditto, but concatenated atom values from each proc (unordered) -data = lmp.gather_atoms_subset(name,type,count,ndata,ids) # ditto, but for subset of Ndata atoms with IDs :pre - -lmp.scatter_atoms(name,type,count,data) # scatter per-atom property to all atoms from data, ordered by atom ID - # name = "x", "charge", "type", etc - # count = # of per-atom values, 1 or 3, etc :pre -lmp.scatter_atoms_subset(name,type,count,ndata,ids,data) # ditto, but for subset of Ndata atoms with IDs :pre - -lmp.create_atoms(n,ids,types,x,v,image,shrinkexceed) # create N atoms with IDs, types, x, v, and image flags :pre - -:line - -The lines - -from lammps import lammps -lmp = lammps() :pre - -create an instance of LAMMPS, wrapped in a Python class by the lammps -Python module, and return an instance of the Python class as lmp. It -is used to make all subsequent calls to the LAMMPS library. - -Additional arguments to lammps() can be used to tell Python the name -of the shared library to load or to pass arguments to the LAMMPS -instance, the same as if LAMMPS were launched from a command-line -prompt. - -If the ptr argument is set like this: - -lmp = lammps(ptr=lmpptr) :pre - -then lmpptr must be an argument passed to Python via the LAMMPS -"python"_python.html command, when it is used to define a Python -function that is invoked by the LAMMPS input script. This mode of -calling Python from LAMMPS is described in the "Python -call"_Python_call.html doc page. The variable lmpptr refers to the -instance of LAMMPS that called the embedded Python interpreter. Using -it as an argument to lammps() allows the returned Python class -instance "lmp" to make calls to that instance of LAMMPS. See the -"python"_python.html command doc page for examples using this syntax. - -Note that you can create multiple LAMMPS objects in your Python -script, and coordinate and run multiple simulations, e.g. - -from lammps import lammps -lmp1 = lammps() -lmp2 = lammps() -lmp1.file("in.file1") -lmp2.file("in.file2") :pre - -The file(), command(), commands_list(), commands_string() methods -allow an input script, a single command, or multiple commands to be -invoked. - -The extract_setting(), extract_global(), extract_box(), -extract_atom(), extract_compute(), extract_fix(), and -extract_variable() methods return values or pointers to data -structures internal to LAMMPS. - -For extract_global() see the src/library.cpp file for the list of -valid names. New names could easily be added. A double or integer is -returned. You need to specify the appropriate data type via the type -argument. - -For extract_atom(), a pointer to internal LAMMPS atom-based data is -returned, which you can use via normal Python subscripting. See the -extract() method in the src/atom.cpp file for a list of valid names. -Again, new names could easily be added if the property you want is not -listed. A pointer to a vector of doubles or integers, or a pointer to -an array of doubles (double **) or integers (int **) is returned. You -need to specify the appropriate data type via the type argument. - -For extract_compute() and extract_fix(), the global, per-atom, or -local data calculated by the compute or fix can be accessed. What is -returned depends on whether the compute or fix calculates a scalar or -vector or array. For a scalar, a single double value is returned. If -the compute or fix calculates a vector or array, a pointer to the -internal LAMMPS data is returned, which you can use via normal Python -subscripting. The one exception is that for a fix that calculates a -global vector or array, a single double value from the vector or array -is returned, indexed by I (vector) or I and J (array). I,J are -zero-based indices. The I,J arguments can be left out if not needed. -See the "Howto output"_Howto_output.html doc page for a discussion of -global, per-atom, and local data, and of scalar, vector, and array -data types. See the doc pages for individual "computes"_compute.html -and "fixes"_fix.html for a description of what they calculate and -store. - -For extract_variable(), an "equal-style or atom-style -variable"_variable.html is evaluated and its result returned. - -For equal-style variables a single double value is returned and the -group argument is ignored. For atom-style variables, a vector of -doubles is returned, one value per atom, which you can use via normal -Python subscripting. The values will be zero for atoms not in the -specified group. - -The get_thermo() method returns the current value of a thermo -keyword as a float. - -The get_natoms() method returns the total number of atoms in the -simulation, as an int. - -The set_variable() method sets an existing string-style variable to a -new string value, so that subsequent LAMMPS commands can access the -variable. - -The reset_box() method resets the size and shape of the simulation -box, e.g. as part of restoring a previously extracted and saved state -of a simulation. - -The gather methods collect peratom info of the requested type (atom -coords, atom types, forces, etc) from all processors, and returns the -same vector of values to each calling processor. The scatter -functions do the inverse. They distribute a vector of peratom values, -passed by all calling processors, to individual atoms, which may be -owned by different processors. - -Note that the data returned by the gather methods, -e.g. gather_atoms("x"), is different from the data structure returned -by extract_atom("x") in four ways. (1) Gather_atoms() returns a -vector which you index as x\[i\]; extract_atom() returns an array -which you index as x\[i\]\[j\]. (2) Gather_atoms() orders the atoms -by atom ID while extract_atom() does not. (3) Gather_atoms() returns -a list of all atoms in the simulation; extract_atoms() returns just -the atoms local to each processor. (4) Finally, the gather_atoms() -data structure is a copy of the atom coords stored internally in -LAMMPS, whereas extract_atom() returns an array that effectively -points directly to the internal data. This means you can change -values inside LAMMPS from Python by assigning a new values to the -extract_atom() array. To do this with the gather_atoms() vector, you -need to change values in the vector, then invoke the scatter_atoms() -method. - -For the scatter methods, the array of coordinates passed to must be a -ctypes vector of ints or doubles, allocated and initialized something -like this: - -from ctypes import * -natoms = lmp.get_natoms() -n3 = 3*natoms -x = (n3*c_double)() -x\[0\] = x coord of atom with ID 1 -x\[1\] = y coord of atom with ID 1 -x\[2\] = z coord of atom with ID 1 -x\[3\] = x coord of atom with ID 2 -... -x\[n3-1\] = z coord of atom with ID natoms -lmp.scatter_atoms("x",1,3,x) :pre - -Alternatively, you can just change values in the vector returned by -the gather methods, since they are also ctypes vectors. - -:line - -As noted above, these Python class methods correspond one-to-one with -the functions in the LAMMPS library interface in src/library.cpp and -library.h. This means you can extend the Python wrapper via the -following steps: - -Add a new interface function to src/library.cpp and -src/library.h. :ulb,l - -Rebuild LAMMPS as a shared library. :l - -Add a wrapper method to python/lammps.py for this interface -function. :l - -You should now be able to invoke the new interface function from a -Python script. :l -:ule diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index 70a96e1614..a002f5cdcb 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -30,7 +30,9 @@ import os # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom # ones. extensions = [ - 'sphinx.ext.mathjax', 'sphinx.ext.imgmath' + 'sphinx.ext.mathjax', + 'sphinx.ext.imgmath', + 'sphinx.ext.autodoc', ] # 2017-12-07: commented out, since this package is broken with Sphinx 16.x # yet we can no longer use Sphinx 15.x, since that breaks with @@ -323,3 +325,5 @@ import LAMMPSLexer from sphinx.highlighting import lexers lexers['LAMMPS'] = LAMMPSLexer.LAMMPSLexer(startinline=True) + +sys.path.append(os.path.join(os.path.dirname(__file__), '../../../python')) From 93bd2f4ab0cf50fd8dd25c6c4b645ab7ce19fb15 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 13 Nov 2019 20:46:28 -0700 Subject: [PATCH 020/151] Commit JT 111319 - addind 4 first benchmark examples (in examples/SPIN/benchmark) - corrected typo in examples (in dump commands) --- .../bench-spin-precession.in | 39 + .../llg_exchange.py | 72 + .../plot_precession.py | 44 + .../benchmarck_damped_exchange/res_lammps.dat | 3001 ++ .../benchmarck_damped_exchange/res_llg.dat | 30000 ++++++++++++++++ .../run-bench-exchange.sh | 19 + .../benchmarck_damped_exchange/two_spins.data | 22 + .../bench-spin-precession.in | 48 + .../llg_precession.py | 51 + .../plot_precession.py | 39 + .../run-bench-prec.sh | 19 + .../bench-exchange-spin.template | 41 + .../langevin-exchange.py | 34 + .../plot_exchange.py | 34 + .../run-bench-exchange.sh | 28 + .../bench-prec-spin.template | 46 + .../langevin.py | 27 + .../plot_precession.py | 37 + .../run-bench-prec.sh | 27 + examples/SPIN/bfo/in.spin.bfo | 2 +- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 4 +- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 3 +- examples/SPIN/iron/in.spin.iron | 3 +- examples/SPIN/iron/in.spin.iron_cubic | 2 +- examples/SPIN/nickel/in.spin.nickel | 2 +- src/SPIN/fix_langevin_spin.cpp | 3 +- src/SPIN/pair_spin_exchange.cpp | 14 +- 27 files changed, 33646 insertions(+), 15 deletions(-) create mode 100644 examples/SPIN/benchmark/benchmarck_damped_exchange/bench-spin-precession.in create mode 100755 examples/SPIN/benchmark/benchmarck_damped_exchange/llg_exchange.py create mode 100755 examples/SPIN/benchmark/benchmarck_damped_exchange/plot_precession.py create mode 100644 examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat create mode 100644 examples/SPIN/benchmark/benchmarck_damped_exchange/res_llg.dat create mode 100755 examples/SPIN/benchmark/benchmarck_damped_exchange/run-bench-exchange.sh create mode 100644 examples/SPIN/benchmark/benchmarck_damped_exchange/two_spins.data create mode 100644 examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in create mode 100755 examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py create mode 100755 examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py create mode 100755 examples/SPIN/benchmark/benchmarck_damped_precession/run-bench-prec.sh create mode 100644 examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template create mode 100755 examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py create mode 100755 examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py create mode 100755 examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh create mode 100644 examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template create mode 100755 examples/SPIN/benchmark/benchmarck_langevin_precession/langevin.py create mode 100755 examples/SPIN/benchmark/benchmarck_langevin_precession/plot_precession.py create mode 100755 examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/bench-spin-precession.in b/examples/SPIN/benchmark/benchmarck_damped_exchange/bench-spin-precession.in new file mode 100644 index 0000000000..0ca49364d2 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_exchange/bench-spin-precession.in @@ -0,0 +1,39 @@ +#LAMMPS in.run + +units metal +atom_style spin +atom_modify map array +boundary f f f + +read_data two_spins.data + +pair_style spin/exchange 3.1 +pair_coeff * * exchange 3.1 11.254 0.0 1.0 + +group bead type 1 + +variable H equal 0.0 +variable Kan equal 0.0 +variable Temperature equal 0.0 +variable RUN equal 30000 + +fix 1 all nve/spin lattice no +fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 +fix_modify 2 energy yes +fix 3 all langevin/spin ${Temperature} 0.01 12345 + +compute out_mag all spin +compute out_pe all pe + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] + +thermo_style custom step time v_magx v_magy v_magz v_emag pe etotal +thermo 10 + +timestep 0.0001 + +run ${RUN} diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/llg_exchange.py b/examples/SPIN/benchmark/benchmarck_damped_exchange/llg_exchange.py new file mode 100755 index 0000000000..a8639925f6 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_exchange/llg_exchange.py @@ -0,0 +1,72 @@ +#!/usr/bin/env python3 + +import numpy as np , pylab, tkinter +import math +import matplotlib.pyplot as plt +import mpmath as mp + +hbar=0.658212 # Planck's constant (eV.fs/rad) +J0=0.05 # per-neighbor exchange interaction (eV) +S1 = np.array([1.0, 0.0, 0.0]) +S2 = np.array([0.0, 1.0, 0.0]) +alpha=0.01 # damping coefficient +pi=math.pi + +N=30000 # number of timesteps +dt=0.1 # timestep (fs) + +# Rodrigues rotation formula +def rotation_matrix(axis, theta): + """ + Return the rotation matrix associated with counterclockwise + rotation about the given axis by theta radians + """ + axis = np.asarray(axis) + a = math.cos(theta / 2.0) + b, c, d = -axis * math.sin(theta / 2.0) + aa, bb, cc, dd = a * a, b * b, c * c, d * d + bc, ad, ac, ab, bd, cd = b * c, a * d, a * c, a * b, b * d, c * d + return np.array([[aa + bb - cc - dd, 2 * (bc + ad), 2 * (bd - ac)], + [2 * (bc - ad), aa + cc - bb - dd, 2 * (cd + ab)], + [2 * (bd + ac), 2 * (cd - ab), aa + dd - bb - cc]]) + +# calculating precession field of spin Sr +def calc_rot_vector(Sr,Sf): + rot = (J0/hbar)*(Sf-alpha*np.cross(Sf,Sr))/(1.0+alpha**2) + return rot + +# second-order ST decomposition as implemented in LAMMPS +for t in range (0,N): + # advance s1 by dt/4 + wf1 = calc_rot_vector(S1,S2) + theta=dt*np.linalg.norm(wf1)*0.25 + axis=wf1/np.linalg.norm(wf1) + S1 = np.dot(rotation_matrix(axis, theta), S1) + # advance s2 by dt/2 + wf2 = calc_rot_vector(S2,S1) + theta=dt*np.linalg.norm(wf2)*0.5 + axis=wf2/np.linalg.norm(wf2) + S2 = np.dot(rotation_matrix(axis, theta), S2) + # advance s1 by dt/2 + wf1 = calc_rot_vector(S1,S2) + theta=dt*np.linalg.norm(wf1)*0.5 + axis=wf1/np.linalg.norm(wf1) + S1 = np.dot(rotation_matrix(axis, theta), S1) + # advance s2 by dt/2 + wf2 = calc_rot_vector(S2,S1) + theta=dt*np.linalg.norm(wf2)*0.5 + axis=wf2/np.linalg.norm(wf2) + S2 = np.dot(rotation_matrix(axis, theta), S2) + # advance s1 by dt/4 + wf1 = calc_rot_vector(S1,S2) + theta=dt*np.linalg.norm(wf1)*0.25 + axis=wf1/np.linalg.norm(wf1) + S1 = np.dot(rotation_matrix(axis, theta), S1) + # calc. average magnetization + Sm = (S1+S2)*0.5 + # calc. energy + # en = -hbar*(np.dot(S1,wf1)+np.dot(S2,wf2)) + en = -2.0*J0*(np.dot(S1,S2)) + # print res. in ps for comparison with LAMMPS + print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en) + # print(t*dt/1000.0,S1[0],S2[0],S1[1],S2[1],S1[2],S2[2],en) diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/plot_precession.py b/examples/SPIN/benchmark/benchmarck_damped_exchange/plot_precession.py new file mode 100755 index 0000000000..6c8afca569 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_exchange/plot_precession.py @@ -0,0 +1,44 @@ +#!/usr/bin/env python3 + +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * +import sys, string, os + + +argv = sys.argv +if len(argv) != 3: + print("Syntax: ./plot_precession.py res_lammps.dat res_llg.dat") + sys.exit() + +lammps_file = sys.argv[1] +llg_file = sys.argv[2] + +t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,e_lmp = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,5),unpack=True) +t_llg,Sx_llg,Sy_llg,Sz_llg,e_llg = np.loadtxt(llg_file,skiprows=0, usecols=(0,1,2,3,4),unpack=True) + +plt.figure() +plt.subplot(411) +plt.ylabel('Sx') +plt.plot(t_lmp, Sx_lmp, 'b-', label='LAMMPS') +plt.plot(t_llg, Sx_llg, 'r--', label='LLG') + +plt.subplot(412) +plt.ylabel('Sy') +plt.plot(t_lmp, Sy_lmp, 'b-', label='LAMMPS') +plt.plot(t_llg, Sy_llg, 'r--', label='LLG') + +plt.subplot(413) +plt.ylabel('Sz') +plt.plot(t_lmp, Sz_lmp, 'b-', label='LAMMPS') +plt.plot(t_llg, Sz_llg, 'r--', label='LLG') + +plt.subplot(414) +plt.ylabel('E (eV)') +plt.plot(t_lmp, e_lmp, 'b-', label='LAMMPS') +plt.plot(t_llg, e_llg, 'r--', label='LLG') + +plt.xlabel('time (in ps)') +plt.legend() +plt.show() diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat b/examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat new file mode 100644 index 0000000000..aa331f50ea --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat @@ -0,0 +1,3001 @@ + 0 0 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b/examples/SPIN/benchmark/benchmarck_damped_exchange/run-bench-exchange.sh new file mode 100755 index 0000000000..15de8d350e --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_exchange/run-bench-exchange.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +# clean old res +rm res_*.dat + +# compute Lammps +./../../../../src/lmp_serial \ + -in bench-spin-precession.in +in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')" +en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')" +in="$(echo "$in+1" | bc -l)" +en="$(echo "$en-$in" | bc -l)" +tail -n +$in log.lammps | head -n $en > res_lammps.dat + +# compute Langevin +python3 -m llg_exchange.py > res_llg.dat + +# plot results +python3 -m plot_precession.py res_lammps.dat res_llg.dat diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/two_spins.data b/examples/SPIN/benchmark/benchmarck_damped_exchange/two_spins.data new file mode 100644 index 0000000000..013f813751 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_exchange/two_spins.data @@ -0,0 +1,22 @@ +LAMMPS data file via write_data, version 19 Sep 2019, timestep = 0 + +2 atoms +1 atom types + +0.0 6.0 xlo xhi +0.0 3.0 ylo yhi +0.0 3.0 zlo zhi + +Masses + +1 1 + +Atoms # spin + +1 1 2.0 0.0 0.0 0.0 1.0 0.0 0.0 0 0 0 +2 1 2.0 3.0 0.0 0.0 0.0 1.0 0.0 0 0 0 + +Velocities + +1 0.0 0.0 0.0 +2 0.0 0.0 0.0 diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in b/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in new file mode 100644 index 0000000000..37d1e3765a --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in @@ -0,0 +1,48 @@ +#LAMMPS in.run + +units metal +atom_style spin +atom_modify map array +boundary p p p + +# read_data singlespin.data + +lattice sc 3.0 +region box block 0.0 1.0 0.0 1.0 0.0 1.0 +create_box 1 box +create_atoms 1 box + +mass 1 1.0 +set type 1 spin 2.0 1.0 0.0 0.0 + +# defines a pair/style for neighbor list, but do not use it +pair_style spin/exchange 4.0 +pair_coeff * * exchange 1.0 0.0 0.0 1.0 + +group bead type 1 + +variable H equal 10.0 +variable Kan equal 0.0 +variable Temperature equal 0.0 +variable RUN equal 100000 + +fix 1 all nve/spin lattice no +fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 +fix_modify 2 energy yes +fix 3 all langevin/spin ${Temperature} 0.01 12345 + +compute out_mag all spin +compute out_pe all pe + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] + +thermo_style custom step time v_magx v_magy v_magz v_emag pe etotal +thermo 100 + +timestep 0.0001 + +run ${RUN} diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py b/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py new file mode 100755 index 0000000000..edaa4f22cc --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py @@ -0,0 +1,51 @@ +#!/usr/bin/env python3 + +import numpy as np , pylab, tkinter +import math +import matplotlib.pyplot as plt +import mpmath as mp + +mub=5.78901e-5 # Bohr magneton (eV/T) +hbar=0.658212 # Planck's constant (eV.fs/rad) +g=2.0 # Lande factor (adim) +gyro=g*mub/hbar # gyromag ratio (rad/fs/T) +alpha=0.01 # damping coefficient +pi=math.pi + +Bnrm=10.0 # mag. field (T) +Bext = np.array([0.0, 0.0, 1.0]) +Sn = 2.0 # spin norm (in # of muB) +S = np.array([1.0, 0.0, 0.0]) + +N=100000 # number of timesteps +dt=0.1 # timestep (fs) + +# Rodrigues rotation formula +def rotation_matrix(axis, theta): + """ + Return the rotation matrix associated with counterclockwise + rotation about the given axis by theta radians + """ + axis = np.asarray(axis) + a = math.cos(theta / 2.0) + b, c, d = -axis * math.sin(theta / 2.0) + aa, bb, cc, dd = a * a, b * b, c * c, d * d + bc, ad, ac, ab, bd, cd = b * c, a * d, a * c, a * b, b * d, c * d + return np.array([[aa + bb - cc - dd, 2 * (bc + ad), 2 * (bd - ac)], + [2 * (bc - ad), aa + cc - bb - dd, 2 * (cd + ab)], + [2 * (bd + ac), 2 * (cd - ab), aa + dd - bb - cc]]) + +# calc. precession field +def calc_rot_vector(Fi,Sp): + rot = gyro*Sn*Bnrm*(Fi-alpha*np.cross(Fi,Sp)) + return rot + +# np.set_printoptions(precision=4) +for t in range (0,N): + wf = calc_rot_vector(Bext,S) + theta=dt*np.linalg.norm(wf) + axis=wf/np.linalg.norm(wf) + S = np.dot(rotation_matrix(axis, theta), S) + # print res. in ps for comparison with LAMMPS + print(t*dt/1000.0,S[0],S[1],S[2]) + diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py b/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py new file mode 100755 index 0000000000..c15d6c0ff5 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py @@ -0,0 +1,39 @@ +#!/usr/bin/env python3 + +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * +import sys, string, os + + +argv = sys.argv +if len(argv) != 3: + print("Syntax: ./plot_precession.py res_lammps.dat res_llg.dat") + sys.exit() + +lammps_file = sys.argv[1] +llg_file = sys.argv[2] + +t_lmp,Sx_lmp,Sy_lmp,Sz_lmp = np.loadtxt(lammps_file, skiprows=0, usecols=(1,2,3,4),unpack=True) +t_llg,Sx_llg,Sy_llg,Sz_llg = np.loadtxt(llg_file, skiprows=0, usecols=(0,1,2,3),unpack=True) + +plt.figure() +plt.subplot(311) +plt.ylabel('Sx') +plt.plot(t_lmp, Sx_lmp, 'b-', label='LAMMPS') +plt.plot(t_llg, Sx_llg, 'r--', label='LLG') + +plt.subplot(312) +plt.ylabel('Sy') +plt.plot(t_lmp, Sy_lmp, 'b-', label='LAMMPS') +plt.plot(t_llg, Sy_llg, 'r--', label='LLG') + +plt.subplot(313) +plt.ylabel('Sz') +plt.plot(t_lmp, Sz_lmp, 'b-', label='LAMMPS') +plt.plot(t_llg, Sz_llg, 'r--', label='LLG') + +plt.xlabel('time (in ps)') +plt.legend() +plt.show() diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/run-bench-prec.sh b/examples/SPIN/benchmark/benchmarck_damped_precession/run-bench-prec.sh new file mode 100755 index 0000000000..49ebc2ac4e --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/run-bench-prec.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +# clean old res +rm res_*.dat + +# compute Lammps +./../../../../src/lmp_serial \ + -in bench-spin-precession.in +in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')" +en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')" +in="$(echo "$in+1" | bc -l)" +en="$(echo "$en-$in" | bc -l)" +tail -n +$in log.lammps | head -n $en > res_lammps.dat + +# compute Langevin +python3 -m llg_precession.py > res_llg.dat + +# plot results +python3 -m plot_precession.py res_lammps.dat res_llg.dat diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template b/examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template new file mode 100644 index 0000000000..c4286e3597 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template @@ -0,0 +1,41 @@ +#LAMMPS in.run + +units metal +atom_style spin +atom_modify map array +boundary p p p + +lattice sc 3.0 +region box block 0.0 2.0 0.0 2.0 0.0 2.0 +create_box 1 box +create_atoms 1 box + +mass 1 1.0 +set type 1 spin 1.0 0.0 0.0 1.0 + +# defines a pair/style for neighbor list, but do not use it +pair_style spin/exchange 3.1 +pair_coeff * * exchange 3.1 11.254 0.0 1.0 + +variable H equal 0.0 +variable Kan equal 0.0 +variable Temperature equal temperature +variable RUN equal 100000 + +fix 1 all nve/spin lattice no +fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 +fix 3 all langevin/spin ${Temperature} 0.01 12345 + +thermo 500000 +thermo_style custom step time temp vol +timestep 0.1 + +compute compute_spin all spin +variable mag_energy equal c_compute_spin[5] +variable AVEs equal c_compute_spin[4] + +fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan v_AVEs v_mag_energy file _av_spin + +run ${RUN} + +shell cat _av_spin diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py b/examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py new file mode 100755 index 0000000000..d543f86cba --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py @@ -0,0 +1,34 @@ +#!/usr/bin/env python3 + +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +import mpmath as mp + +mub=5.78901e-5 # Bohr magneton (eV/T) +kb=8.617333262145e-5 # Boltzman constant (eV/K) +J0=0.05 # per-neighbor exchange interaction (eV) +z=6 # number of NN (bcc) +g=2.0 # Lande factor (adim) +Hz=10.0 # mag. field (T) + +#Definition of the Langevin function +def func(sm,t): + return mp.coth(z*J0*sm/(kb*t))-1.0/(z*J0*sm/(kb*t)) + +npoints=200 +tolerance=1e-5 +ti=0.01 +tf=2000.0 +sz=1.0 +szg=0.5 +for i in range (0,npoints): + temp=ti+i*(tf-ti)/npoints + count=0 + sz=1.0 + szg=0.5 + while (abs(sz-szg)) >= tolerance: + sz=szg + szg=func(sz,temp) + count+=1 + emag=-z*J0*sz*sz + print('%d %lf %lf %lf %lf' % (temp,szg,sz,emag,count)) diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py b/examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py new file mode 100755 index 0000000000..8fa6f55589 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py @@ -0,0 +1,34 @@ +#!/usr/bin/env python3 + +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * +import sys, string, os + + +argv = sys.argv +if len(argv) != 3: + print("Syntax: ./plot_precession.py res_lammps.dat res_langevin.dat") + sys.exit() + +lammps_file = sys.argv[1] +langevin_file = sys.argv[2] + +T_lmp,S_lmp,E_lmp = np.loadtxt(lammps_file, skiprows=0, usecols=(0,2,3),unpack=True) +T_lan,S_lan,E_lan = np.loadtxt(langevin_file, skiprows=0, usecols=(0,2,3),unpack=True) + +plt.figure() +plt.subplot(211) +plt.ylabel('') +plt.plot(T_lmp, S_lmp, 'b-', label='LAMMPS') +plt.plot(T_lan, S_lan, 'r--', label='Langevin') + +plt.subplot(212) +plt.ylabel('E (in eV)') +plt.plot(T_lmp, E_lmp, 'b-', label='LAMMPS') +plt.plot(T_lan, E_lan, 'r--', label='Langevin') + +plt.xlabel('T (in K)') +plt.legend() +plt.show() diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh b/examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh new file mode 100755 index 0000000000..d631fdbc79 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh @@ -0,0 +1,28 @@ +#!/bin/bash + +# set initial and final temperature (K) +tempi=0.0 +tempf=2000.0 + +rm res_*.dat + +# run Lammps calculation +N=20 +for (( i=0; i<$N; i++ )) +do + temp="$(echo "$tempi+$i*($tempf-$tempi)/$N" | bc -l)" + sed s/temperature/${temp}/g bench-exchange-spin.template > \ + bench-exchange-spin.in + ../../../../src/lmp_serial \ + -in bench-exchange-spin.in + Hz="$(tail -n 1 _av_spin | awk -F " " '{print $3}')" + sm="$(tail -n 1 _av_spin | awk -F " " '{print $5}')" + en="$(tail -n 1 _av_spin | awk -F " " '{print $6}')" + echo $temp $Hz $sm $en >> res_lammps.dat +done + +# run Langevin function calculation +python3 -m langevin-exchange.py > res_langevin.dat + +# plot comparison +python3 -m plot_exchange.py res_lammps.dat res_langevin.dat diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template b/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template new file mode 100644 index 0000000000..6e79fe9d25 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template @@ -0,0 +1,46 @@ +#LAMMPS in.run + +units metal +atom_style spin +atom_modify map array +boundary p p p + +# read_data singlespin.data + +lattice sc 3.0 +region box block 0.0 1.0 0.0 1.0 0.0 1.0 +create_box 1 box +create_atoms 1 box + +mass 1 1.0 +set type 1 spin 1.0 0.0 0.0 1.0 + +# defines a pair/style for neighbor list, but do not use it +pair_style spin/exchange 4.0 +pair_coeff * * exchange 1.0 0.0 0.0 1.0 + +group bead type 1 + +variable H equal 10.0 +variable Kan equal 0.0 +variable Temperature equal temperature +variable RUN equal 1000000 + +fix 1 all nve/spin lattice no +fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 +fix_modify 2 energy yes +fix 3 all langevin/spin ${Temperature} 0.01 12345 + +compute compute_spin all spin +compute outsp all property/atom spx spy spz sp +compute AVEsz all reduce ave c_outsp[3] + +thermo 50000 +thermo_style custom step time temp vol pe c_compute_spin[5] etotal + +variable magnetic_energy equal c_compute_spin[5] + +fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan c_AVEsz v_magnetic_energy file _av_spin + +timestep 0.1 +run ${RUN} diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/langevin.py b/examples/SPIN/benchmark/benchmarck_langevin_precession/langevin.py new file mode 100755 index 0000000000..7acb780143 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_langevin_precession/langevin.py @@ -0,0 +1,27 @@ +#!/usr/bin/env python3 + +#Program fitting the exchange interaction +#Model curve: Bethe-Slater function +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +import mpmath as mp +# from scipy.optimize import curve_fit +# from decimal import * + +mub=5.78901e-5 # Bohr magneton (eV/T) +kb=8.617333262145e-5 # Boltzman constant (eV/K) +g=2.0 # Lande factor (adim) + +Hz=10.0 # mag. field (T) + +#Definition of the Langevin function +def func(t): + return mp.coth(g*mub*Hz/(kb*t))-1.0/(g*mub*Hz/(kb*t)) + +npoints=200 +ti=0.01 +tf=20.0 +for i in range (0,npoints): + temp=ti+i*(tf-ti)/npoints + print('%lf %lf %lf' % (temp,func(temp),-g*mub*Hz*func(temp))) + diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/plot_precession.py b/examples/SPIN/benchmark/benchmarck_langevin_precession/plot_precession.py new file mode 100755 index 0000000000..0141af56a0 --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_langevin_precession/plot_precession.py @@ -0,0 +1,37 @@ +#!/usr/bin/env python3 + +#Program fitting the exchange interaction +#Model curve: Bethe-Slater function +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * +import sys, string, os + + +argv = sys.argv +if len(argv) != 3: + print("Syntax: ./plot_precession.py res_lammps.dat res_langevin.dat") + sys.exit() + +lammps_file = sys.argv[1] +langevin_file = sys.argv[2] + +T_lmp,S_lmp,E_lmp = np.loadtxt(lammps_file, skiprows=0, usecols=(0,2,3),unpack=True) +T_lan,S_lan,E_lan = np.loadtxt(langevin_file, skiprows=0, usecols=(0,1,2),unpack=True) + +plt.figure() +plt.subplot(211) +plt.ylabel('') +plt.plot(T_lmp, S_lmp, 'b-', label='LAMMPS') +plt.plot(T_lan, S_lan, 'r--', label='Langevin') + +plt.subplot(212) +plt.ylabel('E (in eV)') +plt.plot(T_lmp, E_lmp, 'b-', label='LAMMPS') +plt.plot(T_lan, E_lan, 'r--', label='Langevin') + +plt.xlabel('T (in K)') +pylab.xlim([0,20.0]) +plt.legend() +plt.show() diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh b/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh new file mode 100755 index 0000000000..ecbe7d2eff --- /dev/null +++ b/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh @@ -0,0 +1,27 @@ +#!/bin/bash + +tempi=0.0 +tempf=20.0 + +rm res_*.dat + +# compute Lammps +N=20 +for (( i=0; i<$N; i++ )) +do + temp="$(echo "$tempi+$i*($tempf-$tempi)/$N" | bc -l)" + sed s/temperature/${temp}/g bench-prec-spin.template > \ + bench-prec-spin.in + ./../../../../src/lmp_serial \ + -in bench-prec-spin.in + Hz="$(tail -n 1 _av_spin | awk -F " " '{print $3}')" + sz="$(tail -n 1 _av_spin | awk -F " " '{print $5}')" + en="$(tail -n 1 _av_spin | awk -F " " '{print $6}')" + echo $temp $Hz $sz $en >> res_lammps.dat +done + +# compute Langevin +python3 -m langevin.py > res_langevin.dat + +# plot results +python3 -m plot_precession.py res_lammps.dat res_langevin.dat diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index 2cd9200121..a32dde9dd7 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -51,6 +51,6 @@ thermo_style custom step time v_magnorm pe ke v_emag temp etotal thermo 10 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 2000 diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index 9193faa798..dd9ed890ee 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -57,7 +57,7 @@ variable tmag equal c_out_mag[6] thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal thermo 50 -#compute outsp all property/atom spx spy spz sp fmx fmy fmz -#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +# compute outsp all property/atom spx spy spz sp fmx fmy fmz +# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 1000 diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 8ea82a509b..e5a49cd336 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -25,7 +25,6 @@ velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -# pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 #pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 @@ -56,6 +55,6 @@ thermo_style custom step time v_magnorm v_emag temp press etotal thermo 10 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 20000 diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index fd504d2cfd..93485ee076 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -52,7 +52,6 @@ thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz -# dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -dump 1 all custom 100 dump_iron.lammpstrj type x y z fx fy fz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 50000 diff --git a/examples/SPIN/iron/in.spin.iron_cubic b/examples/SPIN/iron/in.spin.iron_cubic index 859d9df0fa..349a6de3a0 100644 --- a/examples/SPIN/iron/in.spin.iron_cubic +++ b/examples/SPIN/iron/in.spin.iron_cubic @@ -52,7 +52,7 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 2000 # min_style spin diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index caa1c940ae..7096fda960 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -52,7 +52,7 @@ thermo_style custom step time v_magnorm v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 2000 diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index e7bbacca6b..6b9ad517bb 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -119,7 +119,8 @@ void FixLangevinSpin::init() double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) double kb = force->boltz; // eV/K // D = (MY_2PI*alpha_t*gil_factor*kb*temp); - D = (1.0/MY_2PI)*(MY_2PI*alpha_t*gil_factor*kb*temp); + + D = (alpha_t*gil_factor*kb*temp); // D = (12.0/MY_2PI)*(MY_2PI*alpha_t*gil_factor*kb*temp); D /= (hbar*dts); sigma = sqrt(2.0*D); diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 8150a7ab19..d547de6995 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -242,7 +242,8 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= 0.5*hbar; + // evdwl *= 0.5*hbar; + evdwl *= hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, @@ -351,11 +352,14 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); - printf("Exchange : %g %g \n",Jex,Jex*hbar); + // printf("Exchange : %g %g \n",Jex,Jex*hbar); - fmi[0] += 2.0*Jex*spj[0]; - fmi[1] += 2.0*Jex*spj[1]; - fmi[2] += 2.0*Jex*spj[2]; + // fmi[0] += 2.0*Jex*spj[0]; + // fmi[1] += 2.0*Jex*spj[1]; + // fmi[2] += 2.0*Jex*spj[2]; + fmi[0] += Jex*spj[0]; + fmi[1] += Jex*spj[1]; + fmi[2] += Jex*spj[2]; } /* ---------------------------------------------------------------------- From 1df3a7173453216bd24ba476fcab3cc45950d1df Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 15 Nov 2019 15:35:19 +0000 Subject: [PATCH 021/151] Updated documentation --- doc/src/bond_oxdna.rst | 75 +- doc/src/pair_oxdna.rst | 45 +- doc/src/pair_oxdna2.rst | 55 +- doc/src/pair_oxrna2.rst | 153 +++ examples/USER/cgdna/README | 44 +- .../cgdna/examples/oxDNA2/duplex3/in.duplex3 | 2 +- .../oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 | 2 +- .../oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 | 2 +- .../examples/oxRNA2/duplex4/data.duplex4 | 96 ++ .../cgdna/examples/oxRNA2/duplex4/in.duplex4 | 80 ++ .../oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 | 1174 +++++++++++++++++ .../oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 | 1174 +++++++++++++++++ 12 files changed, 2809 insertions(+), 93 deletions(-) create mode 100644 doc/src/pair_oxrna2.rst create mode 100644 examples/USER/cgdna/examples/oxRNA2/duplex4/data.duplex4 create mode 100644 examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 create mode 100644 examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 create mode 100644 examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index 51692f933b..36370ddf30 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -6,6 +6,9 @@ bond\_style oxdna/fene command bond\_style oxdna2/fene command =============================== +bond\_style oxrna2/fene command +=============================== + Syntax """""" @@ -16,6 +19,8 @@ Syntax bond_style oxdna2/fene + bond_style oxrna2/fene + Examples """""""" @@ -28,18 +33,21 @@ Examples bond_style oxdna2/fene bond_coeff \* 2.0 0.25 0.7564 + bond_style oxrna2/fene + bond_coeff \* 2.0 0.25 0.76107 + Description """"""""""" -The *oxdna/fene* and *oxdna2/fene* bond styles use the potential +The *oxdna/fene* , *oxdna2/fene* and *oxrna2/fene* bond styles use the potential .. image:: Eqs/bond_oxdna_fene.jpg :align: center to define a modified finite extensible nonlinear elastic (FENE) -potential :ref:`(Ouldridge) ` to model the connectivity of the -phosphate backbone in the oxDNA force field for coarse-grained -modelling of DNA. +potential :ref:`(Ouldridge) ` to model the connectivity of the +phosphate backbone in the oxDNA/oxRNA force field for coarse-grained +modelling of DNA/RNA. The following coefficients must be defined for the bond type via the :doc:`bond\_coeff ` command as given in the above example, or @@ -55,27 +63,36 @@ commands: The oxDNA bond style has to be used together with the corresponding oxDNA pair styles for excluded volume interaction - *oxdna/excv*\ , stacking *oxdna/stk*\ , cross-stacking *oxdna/xstk* and + *oxdna/excv* , stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and coaxial stacking interaction *oxdna/coaxstk* as well as hydrogen-bonding interaction *oxdna/hbond* (see also documentation of :doc:`pair\_style oxdna/excv `). For the oxDNA2 - :ref:`(Snodin) ` bond style the analogous pair styles and an - additional Debye-Hueckel pair style *oxdna2/dh* have to be defined. + :ref:`(Snodin) ` bond style the analogous pair styles + *oxdna2/excv* , *oxdna2/stk* , *oxdna2/xstk* , *oxdna2/coaxstk* , + *oxdna2/hbond* and an additional Debye-Hueckel pair style + *oxdna2/dh* have to be defined. The same applies to the oxRNA2 + :ref:`(Sulc1) ` styles. The coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Example input and data files for DNA duplexes can be found in -examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. A simple python -setup tool which creates single straight or helical DNA strands, DNA -duplexes or arrays of DNA duplexes can be found in +Example input and data files for DNA and RNA duplexes can be found in +examples/USER/cgdna/examples/oxDNA/ , /oxDNA2/ and /oxRNA2/. A simple python +setup tool which creates single straight or helical DNA strands, DNA/RNA +duplexes or arrays of DNA/RNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` and the relevant oxDNA articles in -any publication that uses this implementation. The article contains -more information on the model, the structure of the input file, the -setup tool and the performance of the LAMMPS-implementation of oxDNA. -The preprint version of the article can be found +Please cite :ref:`(Henrich) ` in any publication that uses +this implementation. The article contains general information +on the model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be found `here `_. +Please cite also the relevant oxDNA/oxRNA publications. These are +:ref:`(Ouldridge) ` and +:ref:`(Ouldridge-DPhil) ` for oxDNA, +:ref:`(Snodin) ` for oxDNA2, +:ref:`(Sulc1) ` for oxRNA2 +and for sequence-specific hydrogen-bonding and stacking interactions +:ref:`(Sulc2) `. ---------- @@ -92,35 +109,37 @@ USER-CGDNA package and the MOLECULE and ASPHERE package. See the Related commands """""""""""""""" -:doc:`pair\_style oxdna/excv `, :doc:`pair\_style oxdna2/excv `, :doc:`fix nve/dotc/langevin `, -:doc:`bond\_coeff ` +:doc:`pair\_style oxdna/excv `, :doc:`pair\_style oxdna2/excv `, :doc:`pair\_style oxrna2/excv `, +:doc:`bond\_coeff `, :doc:`fix nve/dotc/langevin ` **Default:** none ---------- +.. _Henrich0: -.. _Henrich2: +**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). +.. _Ouldridge-DPhil0: +**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). -**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, -T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). +.. _Ouldridge0: -.. _oxdna\_fene: +**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). +.. _Snodin0: +**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). -**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, -J. Chem. Phys. 134, 085101 (2011). +.. _Sulc01: -.. _oxdna2: +**(Sulc1)** P. Sulc, F. Romano, T. E. Ouldridge, et al., J. Chem. Phys. 140, 235102 (2014). +.. _Sulc02: - -**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., -J. Chem. Phys. 142, 234901 (2015). +**(Sulc2)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). .. _lws: http://lammps.sandia.gov diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index b40cf1f6cc..727f19c327 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -36,8 +36,8 @@ Syntax *oxdna/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - xi = temperature-independent coefficient in stacking strength - kappa = coefficient of linear temperature dependence in stacking strength + xi = 1.3448 (temperature-independent coefficient in stacking strength) + kappa = 2.6568 (coefficient of linear temperature dependence in stacking strength) *oxdna/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) @@ -94,11 +94,15 @@ Example input and data files for DNA duplexes can be found in examples/USER/cgdn A simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` and the relevant oxDNA articles in any publication that uses this implementation. -The article contains more information on the model, the structure of the input file, the setup tool -and the performance of the LAMMPS-implementation of oxDNA. -The preprint version of the article can be found `here `_. - +Please cite :ref:`(Henrich) ` in any publication that uses +this implementation. The article contains general information +on the model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be found +`here `_. +Please cite also the relevant oxDNA publications +:ref:`(Ouldridge) `, +:ref:`(Ouldridge-DPhil) ` +and :ref:`(Sulc) `. ---------- @@ -114,39 +118,32 @@ USER-CGDNA package and the MOLECULE and ASPHERE package. See the Related commands """""""""""""""" -:doc:`bond\_style oxdna/fene `, :doc:`fix nve/dotc/langevin `, :doc:`pair\_coeff `, -:doc:`bond\_style oxdna2/fene `, :doc:`pair\_style oxdna2/excv ` - +:doc:`bond\_style oxdna/fene `, :doc:`pair\_coeff `, +:doc:`bond\_style oxdna2/fene `, :doc:`pair\_style oxdna2/excv `, +:doc:`bond\_style oxrna2/fene `, :doc:`pair\_style oxrna2/excv `, +:doc:`fix nve/dotc/langevin ` + **Default:** none ---------- - .. _Henrich1: - - **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). -.. _Sulc1: - - - -**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). - .. _Ouldridge-DPhil1: - - -**(Ouldrigde-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). +**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). .. _Ouldridge1: - - **(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). +.. _Sulc1: + +**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + .. _lws: http://lammps.sandia.gov .. _ld: Manual.html diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 4f64197f44..77052da666 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -39,15 +39,15 @@ Syntax *oxdna2/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - xi = temperature-independent coefficient in stacking strength - kappa = coefficient of linear temperature dependence in stacking strength + xi = 1.3523 (temperature-independent coefficient in stacking strength) + kappa = 2.6717 (coefficient of linear temperature dependence in stacking strength) *oxdna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) *oxdna2/dh* args = T rhos qeff T = temperature (oxDNA units, 0.1 = 300 K) rhos = salt concentration (mole per litre) - qeff = effective charge (elementary charges) + qeff = 0.815 (effective charge in elementary charges) Examples """""""" @@ -63,7 +63,7 @@ Examples pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff \* \* oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff \* \* oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 - pair_coeff \* \* oxdna2/dh 0.1 1.0 0.815 + pair_coeff \* \* oxdna2/dh 0.1 0.5 0.815 Description """"""""""" @@ -83,7 +83,7 @@ The exact functional form of the pair styles is rather complex. The individual potentials consist of products of modulation factors, which themselves are constructed from a number of more basic potentials (Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` +We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 force field. .. note:: @@ -94,7 +94,7 @@ and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 fo in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), the first coefficient after *oxdna2/hbond* (seq=seqdep in the above example) and the three coefficients - after *oxdna2/dh* (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat + after *oxdna2/dh* (T=0.1, rhos=0.5, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` the temperature coefficients have to be matched to the one used in the fix. @@ -102,11 +102,13 @@ Example input and data files for DNA duplexes can be found in examples/USER/cgdn A simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` and the relevant oxDNA articles in any publication that uses this implementation. -The article contains more information on the model, the structure of the input file, the setup tool -and the performance of the LAMMPS-implementation of oxDNA. -The preprint version of the article can be found `here `_. - +Please cite :ref:`(Henrich) ` in any publication that uses +this implementation. The article contains general information +on the model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be found +`here `_. +Please cite also the relevant oxDNA2 publications +:ref:`(Snodin) ` and :ref:`(Sulc) `. ---------- @@ -122,43 +124,34 @@ USER-CGDNA package and the MOLECULE and ASPHERE package. See the Related commands """""""""""""""" -:doc:`bond\_style oxdna2/fene `, :doc:`fix nve/dotc/langevin `, :doc:`pair\_coeff `, -:doc:`bond\_style oxdna/fene `, :doc:`pair\_style oxdna/excv ` +:doc:`bond\_style oxdna2/fene `, :doc:`pair\_coeff `, +:doc:`bond\_style oxdna/fene `, :doc:`pair\_style oxdna/excv `, +:doc:`bond\_style oxrna2/fene `, :doc:`pair\_style oxrna2/excv `, +:doc:`fix nve/dotc/langevin ` **Default:** none ---------- - -.. _Henrich: - - +.. _Henrich2: **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). -.. _Sulc2: - - - -**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). - -.. _Snodin: - - +.. _Snodin2: **(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). +.. _Sulc2: + +**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + .. _Ouldridge-DPhil2: - - -**(Ouldrigde-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). +**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). .. _Ouldridge2: - - **(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst new file mode 100644 index 0000000000..469851eb5a --- /dev/null +++ b/doc/src/pair_oxrna2.rst @@ -0,0 +1,153 @@ +.. index:: pair\_style oxrna2/excv + +pair\_style oxrna2/excv command +=============================== + +pair\_style oxrna2/stk command +============================== + +pair\_style oxrna2/hbond command +================================ + +pair\_style oxrna2/xstk command +=============================== + +pair\_style oxrna2/coaxstk command +================================== + +pair\_style oxrna2/dh command +============================= + +Syntax +"""""" + + +.. parsed-literal:: + + pair_style style1 + + pair_coeff \* \* style2 args + +* style1 = *hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh* + +* style2 = *oxrna2/excv* or *oxrna2/stk* or *oxrna2/hbond* or *oxrna2/xstk* or *oxrna2/coaxstk* or *oxrna2/dh* +* args = list of arguments for these particular styles + + +.. parsed-literal:: + + *oxrna2/stk* args = seq T xi kappa 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 + seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) + T = temperature (oxDNA units, 0.1 = 300 K) + xi = 1.40206 (temperature-independent coefficient in stacking strength) + kappa = 2.77 (coefficient of linear temperature dependence in stacking strength) + *oxrna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) + eps = 0.870439 (between base pairs A-T, C-G and G-T) or 0 (all other pairs) + *oxrna2/dh* args = T rhos qeff + T = temperature (oxDNA units, 0.1 = 300 K) + rhos = salt concentration (mole per litre) + qeff = 1.02455 (effective charge in elementary charges) + +Examples +"""""""" + + +.. parsed-literal:: + + pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + pair_coeff \* \* oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 + pair_coeff \* \* oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 + pair_coeff \* \* oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + pair_coeff \* \* oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 + pair_coeff \* \* oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 + pair_coeff \* \* oxrna2/dh 0.1 0.5 1.02455 + +Description +""""""""""" + +The *oxrna2* pair styles compute the pairwise-additive parts of the oxDNA force field +for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the +excluded volume interaction *oxrna2/excv*\ , the stacking *oxrna2/stk*\ , cross-stacking *oxrna2/xstk* +and coaxial stacking interaction *oxrna2/coaxstk*\ , electrostatic Debye-Hueckel interaction *oxrna2/dh* +as well as the hydrogen-bonding interaction *oxrna2/hbond* between complementary pairs of nucleotides on +opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths +are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using +more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. +This prevents the hybridization of in principle complementary bases within Ntypes/4 bases +up and down along the backbone. + +The exact functional form of the pair styles is rather complex. +The individual potentials consist of products of modulation factors, +which themselves are constructed from a number of more basic potentials +(Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. +We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` +and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 force field. + +.. note:: + + These pair styles have to be used together with the related oxDNA2 bond style + *oxrna2/fene* for the connectivity of the phosphate backbone (see also documentation of + :doc:`bond\_style oxrna2/fene `). Most of the coefficients + in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. + Exceptions are the first four coefficients after *oxrna2/stk* (seq=seqdep, T=0.1, xi=1.40206 and kappa=2.77 in the above example), + the first coefficient after *oxrna2/hbond* (seq=seqdep in the above example) and the three coefficients + after *oxrna2/dh* (T=0.1, rhos=0.5, qeff=1.02455 in the above example). When using a Langevin thermostat + e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` + the temperature coefficients have to be matched to the one used in the fix. + +Example input and data files for DNA duplexes can be found in examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. +A simple python setup tool which creates single straight or helical DNA strands, +DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. + +Please cite :ref:`(Henrich) ` in any publication that uses +this implementation. The article contains general information +on the model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be found +`here `_. +Please cite also the relevant oxRNA2 publications +:ref:`(Sulc1) ` and :ref:`(Sulc2) `. + +---------- + + +Restrictions +"""""""""""" + + +These pair styles can only be used if LAMMPS was built with the +USER-CGDNA package and the MOLECULE and ASPHERE package. See the +:doc:`Build package ` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`bond\_style oxrna2/fene `, :doc:`pair\_coeff `, +:doc:`bond\_style oxdna/fene `, :doc:`pair\_style oxdna/excv `, +:doc:`bond\_style oxdna2/fene `, :doc:`pair\_style oxdna2/excv `, +:doc:`fix nve/dotc/langevin ` + +**Default:** none + + +---------- + +.. _Henrich3: + +**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). + +.. _Sulc31: + +**(Sulc1)** P. Sulc, F. Romano, T. E. Ouldridge, et al., J. Chem. Phys. 140, 235102 (2014). + +.. _Sulc32: + +**(Sulc2)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Commands_all.html diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README index 8a9dc44359..a03490b630 100644 --- a/examples/USER/cgdna/README +++ b/examples/USER/cgdna/README @@ -1,8 +1,12 @@ This directory contains example data and input files -and utility scripts for the oxDNA coarse-grained model -for DNA. +as well as utility scripts for the oxDNA/oxDNA2/oxRNA2 +coarse-grained model for DNA and RNA. + +/******************************************************************************/ + +/examples/oxDNA/duplex1: +/examples/oxDNA2/duplex1: -/examples/duplex1: Input, data and log files for a DNA duplex (double-stranded DNA) consisiting of 5 base pairs. The duplex contains two strands with complementary base pairs. The topology is @@ -11,7 +15,14 @@ A - C - G - T - A | | | | | T - G - C - A - T -/examples/duplex2: +Note that in this example the stacking and hydrogen-bonding interactions +are sequence-averaged (cf. keyword 'seqav' in according pair styles). + +/******************************************************************************/ + +/examples/oxDNA/duplex2: +/examples/oxDNA2/duplex2: + Input, data and log files for a nicked DNA duplex (double-stranded DNA) consisiting of 8 base pairs. The duplex contains strands with complementary base pairs, but the backbone on one side is not continuous: @@ -22,9 +33,15 @@ A - C - G - T - A - C - G - T | | | | | | | | T - G - C - A T - G - C - A -/examples/duplex3: -This is basically the duplex1 run with sequence-dependent stacking -and hydrogen-bonding strengths enabled and both nucleotide mass and +Note that in this example the stacking and hydrogen-bonding interactions +are sequence-averaged (cf. keyword 'seqav' in according pair styles). + +/******************************************************************************/ + +/examples/oxDNA2/duplex3: + +This is the duplex1 run with sequence-dependent stacking and +hydrogen-bonding strengths enabled and both nucleotide mass and moment of inertia set to the value of the standalone implementation of oxDNA (M = I = 1). To achieve this, the masses can be set directly in the input and data file, whereas the moment of inertia is set via @@ -33,6 +50,19 @@ The change of mass and moment of inertia allows direct comparision of e.g. trajectory data, energies or time-dependent observables on a per-timestep basis until numerical noise causes deviations at later simulation times. +As mentioned above, the stacking and hydrogen-bonding interactions +are sequence-dependent (cf. keyword 'seqdep' in according pair styles). + +/******************************************************************************/ + +/examples/oxRNA2/duplex4 + +This is the duplex2 run with the oxRNA2 force field instead of the oxDNA or +oxDNA2 force field and sequence-dependent stacking and hydrogen-bonding +strengths enabled. + +/******************************************************************************/ + /util: This directory contains a simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 index fd75a6fc3f..033783dc15 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 @@ -1,4 +1,4 @@ -variable number equal 1 +variable number equal 3 variable ofreq equal 1000 variable efreq equal 1000 variable T equal 0.1 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 index 8f70e9ec96..9172c99492 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.1 @@ -1,5 +1,5 @@ LAMMPS (7 Aug 2019) -variable number equal 1 +variable number equal 3 variable ofreq equal 1000 variable efreq equal 1000 variable T equal 0.1 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 index f110e20906..491f91e671 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.07Aug19.duplex3.g++.4 @@ -1,5 +1,5 @@ LAMMPS (7 Aug 2019) -variable number equal 1 +variable number equal 3 variable ofreq equal 1000 variable efreq equal 1000 variable T equal 0.1 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/data.duplex4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/data.duplex4 new file mode 100644 index 0000000000..72872d431a --- /dev/null +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/data.duplex4 @@ -0,0 +1,96 @@ +# LAMMPS data file +16 atoms +16 ellipsoids +13 bonds + +4 atom types +1 bond types + +# System size +-20.000000 20.000000 xlo xhi +-20.000000 20.000000 ylo yhi +-20.000000 20.000000 zlo zhi + +Masses + +1 3.1575 +2 3.1575 +3 3.1575 +4 3.1575 + +# Atom-ID, type, position, molecule-ID, ellipsoid flag, density +Atoms + +1 1 -6.000000000000001e-01 0.000000000000000e+00 0.000000000000000e+00 1 1 1 +2 2 -4.860249842674776e-01 -3.518234140414736e-01 3.897628551303122e-01 1 1 1 +3 3 -1.874009511073395e-01 -5.699832309147915e-01 7.795257102606244e-01 1 1 1 +4 4 1.824198365552941e-01 -5.715968887521518e-01 1.169288565390937e+00 1 1 1 +5 1 4.829362784135484e-01 -3.560513319622209e-01 1.559051420521249e+00 1 1 1 +6 2 5.999771538385027e-01 -5.235921299024461e-03 1.948814275651561e+00 1 1 1 +7 3 4.890766774371325e-01 3.475687034056071e-01 2.338577130781873e+00 1 1 1 +8 4 1.923677943514057e-01 5.683261666476170e-01 2.728339985912185e+00 1 1 1 +9 1 -1.923677943514057e-01 -5.683261666476170e-01 2.728339985912185e+00 2 1 1 +10 2 -4.890766774371324e-01 -3.475687034056071e-01 2.338577130781873e+00 2 1 1 +11 3 -5.999771538385025e-01 5.235921299024461e-03 1.948814275651561e+00 2 1 1 +12 4 -4.829362784135481e-01 3.560513319622207e-01 1.559051420521249e+00 2 1 1 +13 1 -1.824198365552940e-01 5.715968887521514e-01 1.169288565390936e+00 2 1 1 +14 2 1.874009511073395e-01 5.699832309147912e-01 7.795257102606241e-01 2 1 1 +15 3 4.860249842674773e-01 3.518234140414733e-01 3.897628551303119e-01 2 1 1 +16 4 5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1 + +# Atom-ID, translational velocity, angular momentum +Velocities + +1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +3 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +4 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +5 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +6 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +7 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +8 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +9 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +10 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +11 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +12 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +13 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +14 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +15 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +16 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 + +# Atom-ID, shape, quaternion +Ellipsoids + +1 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.513258223252946e-01 0.000000000000000e+00 0.000000000000000e+00 3.081869234362515e-01 +3 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 8.100416404457962e-01 0.000000000000000e+00 0.000000000000000e+00 5.863723567357894e-01 +4 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 5.899012371043606e-01 0.000000000000000e+00 0.000000000000000e+00 8.074754054847398e-01 +5 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 3.123349185122326e-01 0.000000000000000e+00 0.000000000000000e+00 9.499720515246527e-01 +6 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 4.363309284746654e-03 0.000000000000000e+00 0.000000000000000e+00 9.999904807207346e-01 +7 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -3.040330609254902e-01 0.000000000000000e+00 0.000000000000000e+00 9.526614812535865e-01 +8 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 5.828323126827837e-01 0.000000000000000e+00 0.000000000000000e+00 -8.125924533816677e-01 +9 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 8.125924533816681e-01 5.828323126827832e-01 -0.000000000000000e+00 +10 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 9.526614812535864e-01 3.040330609254902e-01 0.000000000000000e+00 +11 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 9.999904807207346e-01 -4.363309284746654e-03 0.000000000000000e+00 +12 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 9.499720515246526e-01 -3.123349185122325e-01 0.000000000000000e+00 +13 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 8.074754054847402e-01 -5.899012371043603e-01 0.000000000000000e+00 +14 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 5.863723567357898e-01 -8.100416404457959e-01 0.000000000000000e+00 +15 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 -3.081869234362514e-01 9.513258223252948e-01 0.000000000000000e+00 +16 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 2.775557561562893e-17 1.000000000000000e+00 -0.000000000000000e+00 + +# Bond topology +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 9 10 +9 1 10 11 +10 1 11 12 +11 1 13 14 +12 1 14 15 +13 1 15 16 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 new file mode 100644 index 0000000000..ed2fafbe8b --- /dev/null +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/in.duplex4 @@ -0,0 +1,80 @@ +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex4 + +set atom * mass 3.1575 + +group all type 1 4 + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 2.0 0.25 0.761070781051 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + +pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot +fix 1 all nve/asphere + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" + +run 1000000 + +#write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 new file mode 100644 index 0000000000..d4c9fa3fcc --- /dev/null +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.1 @@ -0,0 +1,1174 @@ +LAMMPS (30 Oct 2019) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex4 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 5.9e-05 secs + read_data CPU = 0.038375 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 2.0 0.25 0.761070781051 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + +pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 +pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot +fix 1 all nve/asphere + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3015 + ghost atom cutoff = 3.3015 + binsize = 1.65075, bins = 25 25 25 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxrna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 +Per MPI rank memory allocation (min/avg/max) = 2.951 | 2.951 | 2.951 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 +1000 ekin = 0.00448503054656468 | erot = 0.00825381229611384 | epot = -13.2952764343122 | etot = -13.2825375914695 +2000 ekin = 0.0179027901180511 | erot = 0.0327684151335467 | epot = -13.3332087967732 | etot = -13.2825375915216 +3000 ekin = 0.0401478317723584 | erot = 0.0728240143066062 | epot = -13.3955094376815 | etot = -13.2825375916026 +4000 ekin = 0.0710654348932282 | erot = 0.127292706283096 | epot = -13.4808957328808 | etot = -13.2825375917044 +5000 ekin = 0.110480309743662 | erot = 0.194739074279834 | epot = -13.5877569758405 | etot = -13.282537591817 +6000 ekin = 0.158231230694432 | erot = 0.273546913858903 | epot = -13.7143157364827 | etot = -13.2825375919294 +7000 ekin = 0.214206450831754 | erot = 0.362058396901232 | epot = -13.8588024397642 | etot = -13.2825375920312 +8000 ekin = 0.278374111850069 | erot = 0.458709556672181 | epot = -14.0196212606361 | etot = -13.2825375921138 +9000 ekin = 0.35080209403022 | erot = 0.562145629088178 | epot = -14.1954853152903 | etot = -13.2825375921719 +10000 ekin = 0.431663021447766 | erot = 0.671302139462136 | epot = -14.385502753114 | etot = -13.2825375922041 +11000 ekin = 0.521222365620265 | erot = 0.78544264622411 | epot = -14.5892026040572 | etot = -13.2825375922128 +12000 ekin = 0.61981039873542 | erot = 0.904150888366026 | epot = -14.8064988793055 | etot = -13.2825375922041 +13000 ekin = 0.72778153179885 | erot = 1.02728222251243 | epot = -15.0376013464974 | etot = -13.2825375921861 +14000 ekin = 0.845466747659446 | erot = 1.154885201864 | epot = -15.2828895416915 | etot = -13.2825375921681 +15000 ekin = 0.973515286429446 | erot = 1.28640002432487 | epot = -15.5424529041413 | etot = -13.2825375933869 +16000 ekin = 1.12323013751098 | erot = 1.40387495398598 | epot = -15.8096426839256 | etot = -13.2825375924286 +17000 ekin = 1.2976927283263 | erot = 1.51347784068661 | epot = -16.0937081607397 | etot = -13.2825375917268 +18000 ekin = 1.48565191084531 | erot = 1.63592970999661 | epot = -16.4041192134347 | etot = -13.2825375925928 +19000 ekin = 1.66750911163348 | erot = 1.77940241938721 | epot = -16.7294491246368 | etot = -13.2825375936161 +20000 ekin = 1.84148924290423 | erot = 1.93695511183687 | epot = -17.0609819484057 | etot = -13.2825375936646 +21000 ekin = 2.02307741366163 | erot = 2.09844265792961 | epot = -17.4040576653939 | etot = -13.2825375938027 +22000 ekin = 2.21183606977224 | erot = 2.26260708947302 | epot = -17.7569807531587 | etot = -13.2825375939134 +23000 ekin = 2.40735468792977 | erot = 2.42817202047308 | epot = -18.1180643024997 | etot = -13.2825375940968 +24000 ekin = 2.60896890448861 | erot = 2.59357882573853 | epot = -18.485085324508 | etot = -13.2825375942809 +25000 ekin = 2.81580135477345 | erot = 2.75706655667055 | epot = -18.855405505957 | etot = -13.282537594513 +26000 ekin = 3.02680083558485 | erot = 2.91667946897257 | epot = -19.2260178993271 | etot = -13.2825375947697 +27000 ekin = 3.24067707260308 | erot = 3.07027299756498 | epot = -19.5934876652175 | etot = -13.2825375950495 +28000 ekin = 3.45601412953572 | erot = 3.21560615188039 | epot = -19.9541578767293 | etot = -13.2825375953132 +29000 ekin = 3.6713683081319 | erot = 3.35037905822946 | epot = -20.304284961999 | etot = -13.2825375956376 +30000 ekin = 3.88476027224393 | erot = 3.47208481891837 | epot = -20.639382687185 | etot = -13.2825375960227 +31000 ekin = 4.09387957878895 | erot = 3.57821385032035 | epot = -20.9546310254509 | etot = -13.2825375963416 +32000 ekin = 4.29662185345806 | erot = 3.66648606531138 | epot = -21.2456455154186 | etot = -13.2825375966492 +33000 ekin = 4.49089153394062 | erot = 3.73482555362569 | epot = -21.5082546845018 | etot = -13.2825375969355 +34000 ekin = 4.67464118182276 | erot = 3.78142516888995 | epot = -21.738603947901 | etot = -13.2825375971883 +35000 ekin = 4.84586411782047 | erot = 3.80480460777895 | epot = -21.9332063229962 | etot = -13.2825375973967 +36000 ekin = 5.00270940487365 | erot = 3.8039453503275 | epot = -22.0891923527593 | etot = -13.2825375975582 +37000 ekin = 5.14355281474259 | erot = 3.7783370953036 | epot = -22.204427507712 | etot = -13.2825375976658 +38000 ekin = 5.26699752588855 | erot = 3.72801268545693 | epot = -22.2775478090594 | etot = -13.2825375977139 +39000 ekin = 5.37191151713863 | erot = 3.65359747923659 | epot = -22.3080465940736 | etot = -13.2825375976984 +40000 ekin = 5.45746010972423 | erot = 3.55633701588595 | epot = -22.2963347232305 | etot = -13.2825375976203 +41000 ekin = 5.52312188621308 | erot = 3.43809872369854 | epot = -22.2437582073842 | etot = -13.2825375974726 +42000 ekin = 5.56872044211992 | erot = 3.30135279333163 | epot = -22.1526108327155 | etot = -13.2825375972639 +43000 ekin = 5.59443660082917 | erot = 3.14910305123731 | epot = -22.0260772490691 | etot = -13.2825375970026 +44000 ekin = 5.60078634437692 | erot = 2.98477133565124 | epot = -21.8680952767294 | etot = -13.2825375967012 +45000 ekin = 5.58859564323333 | erot = 2.81204277265316 | epot = -21.6831760122617 | etot = -13.2825375963752 +46000 ekin = 5.55896198288794 | erot = 2.63469562167501 | epot = -21.4761952006007 | etot = -13.2825375960378 +47000 ekin = 5.51320424221946 | erot = 2.45646420183046 | epot = -21.2522060397483 | etot = -13.2825375956984 +48000 ekin = 5.45280176988517 | erot = 2.28095947573118 | epot = -21.0162988409769 | etot = -13.2825375953605 +49000 ekin = 5.37933239946638 | erot = 2.11161440403257 | epot = -20.7734843985446 | etot = -13.2825375950457 +50000 ekin = 5.29440598595185 | erot = 1.95156309993188 | epot = -20.5285066806346 | etot = -13.2825375947508 +51000 ekin = 5.19960275040233 | erot = 1.8036634398305 | epot = -20.2858037847152 | etot = -13.2825375944824 +52000 ekin = 5.09244091535756 | erot = 1.66034071449473 | epot = -20.0353192196127 | etot = -13.2825375897604 +53000 ekin = 5.00219098599272 | erot = 1.54003539006211 | epot = -19.8247639698981 | etot = -13.2825375938433 +54000 ekin = 4.90058329526777 | erot = 1.45132465506075 | epot = -19.6344455614683 | etot = -13.2825376111398 +55000 ekin = 4.70838087935139 | erot = 1.38368494594893 | epot = -19.3746034336678 | etot = -13.2825376083675 +56000 ekin = 4.44064498303545 | erot = 1.42525549496303 | epot = -19.1484380668508 | etot = -13.2825375888523 +57000 ekin = 4.28012764787285 | erot = 1.59067222265512 | epot = -19.1533374833604 | etot = -13.2825376128325 +58000 ekin = 4.17606446205098 | erot = 1.6926959141941 | epot = -19.1512979674148 | etot = -13.2825375911697 +59000 ekin = 4.0674801293444 | erot = 1.75788112721294 | epot = -19.1078988477137 | etot = -13.2825375911564 +60000 ekin = 3.9544882347638 | erot = 1.84391663061768 | epot = -19.0809424565336 | etot = -13.2825375911521 +61000 ekin = 3.83840387031284 | erot = 1.95003019237208 | epot = -19.0709716537088 | etot = -13.2825375910239 +62000 ekin = 3.72130809963045 | erot = 2.07501703895377 | epot = -19.0788627296237 | etot = -13.2825375910394 +63000 ekin = 3.60440089032981 | erot = 2.21773397929798 | epot = -19.1046724606768 | etot = -13.282537591049 +64000 ekin = 3.48898621429844 | erot = 2.37695650761985 | epot = -19.1484803129713 | etot = -13.282537591053 +65000 ekin = 3.37647880025293 | erot = 2.55140907448467 | epot = -19.2104254657961 | etot = -13.2825375910585 +66000 ekin = 3.26833067403372 | erot = 2.73974236805088 | epot = -19.2906106331593 | etot = -13.2825375910747 +67000 ekin = 3.16594788215578 | erot = 2.94047174698236 | epot = -19.3889572202528 | etot = -13.2825375911146 +68000 ekin = 3.07060531612276 | erot = 3.15188029478627 | epot = -19.5050232021015 | etot = -13.2825375911924 +69000 ekin = 2.98334905059819 | erot = 3.37190853325577 | epot = -19.6377951751758 | etot = -13.2825375913219 +70000 ekin = 2.90492955397884 | erot = 3.59802295152975 | epot = -19.7854900970223 | etot = -13.2825375915137 +71000 ekin = 2.83572376329218 | erot = 3.8271560839742 | epot = -19.9454174390314 | etot = -13.282537591765 +72000 ekin = 2.77568510798997 | erot = 4.05569348668259 | epot = -20.1139161867768 | etot = -13.2825375921043 +73000 ekin = 2.72437405649527 | erot = 4.27929863267978 | epot = -20.2862102816556 | etot = -13.2825375924805 +74000 ekin = 2.6809894320095 | erot = 4.4934031024691 | epot = -20.4569301273605 | etot = -13.2825375928819 +75000 ekin = 2.6444530940616 | erot = 4.69339307186043 | epot = -20.6203837591939 | etot = -13.2825375932719 +76000 ekin = 2.61355415206022 | erot = 4.87501053156087 | epot = -20.7711022772329 | etot = -13.2825375936118 +77000 ekin = 2.58710084062323 | erot = 5.03478939172066 | epot = -20.9044278262183 | etot = -13.2825375938744 +78000 ekin = 2.56403853914049 | erot = 5.17029283961051 | epot = -21.0168689727798 | etot = -13.2825375940288 +79000 ekin = 2.54361120788211 | erot = 5.28037161018751 | epot = -21.1065204121487 | etot = -13.2825375940791 +80000 ekin = 2.52540527324247 | erot = 5.36512720853065 | epot = -21.173070075803 | etot = -13.2825375940298 +81000 ekin = 2.50929384303298 | erot = 5.42576598242971 | epot = -21.2175974194025 | etot = -13.2825375939398 +82000 ekin = 2.49524917644589 | erot = 5.46414530531067 | epot = -21.2419320755728 | etot = -13.2825375938163 +83000 ekin = 2.4833426959312 | erot = 5.48242032921998 | epot = -21.248300618845 | etot = -13.2825375936939 +84000 ekin = 2.47365997802594 | erot = 5.48271691205541 | epot = -21.2389144836696 | etot = -13.2825375935882 +85000 ekin = 2.46626808184772 | erot = 5.46691083838924 | epot = -21.2157165137399 | etot = -13.2825375935029 +86000 ekin = 2.46123154184243 | erot = 5.43653398177485 | epot = -21.1803031170841 | etot = -13.2825375934668 +87000 ekin = 2.45852093879055 | erot = 5.39265692383446 | epot = -21.1337154560121 | etot = -13.2825375933871 +88000 ekin = 2.45840646060175 | erot = 5.33627030736198 | epot = -21.0772143612561 | etot = -13.2825375932924 +89000 ekin = 2.46146480126887 | erot = 5.26838646846783 | epot = -21.0123888631742 | etot = -13.2825375934375 +90000 ekin = 2.4677317783594 | erot = 5.18930366181446 | epot = -20.9395730335193 | etot = -13.2825375933455 +91000 ekin = 2.47726011905719 | erot = 5.09951749277777 | epot = -20.8593152050595 | etot = -13.2825375932246 +92000 ekin = 2.49074261962909 | erot = 5.00022791911595 | epot = -20.7735081318254 | etot = -13.2825375930803 +93000 ekin = 2.50902833057362 | erot = 4.89281259013106 | epot = -20.6843785136292 | etot = -13.2825375929245 +94000 ekin = 2.53301288183075 | erot = 4.77876912035546 | epot = -20.5943195949544 | etot = -13.2825375927682 +95000 ekin = 2.56354598704907 | erot = 4.6596420581626 | epot = -20.5057256378352 | etot = -13.2825375926235 +96000 ekin = 2.60133194738611 | erot = 4.53693642149354 | epot = -20.4208059613806 | etot = -13.2825375925009 +97000 ekin = 2.64684712537105 | erot = 4.41204173729005 | epot = -20.3414264550665 | etot = -13.2825375924053 +98000 ekin = 2.70029551800324 | erot = 4.28619503995162 | epot = -20.2690281502928 | etot = -13.2825375923379 +99000 ekin = 2.76159183076381 | erot = 4.16048163754163 | epot = -20.2046110606006 | etot = -13.2825375922951 +100000 ekin = 2.83036874776579 | erot = 4.03587523010376 | epot = -20.1487815701408 | etot = -13.2825375922712 +101000 ekin = 2.90599845693996 | erot = 3.91330077540588 | epot = -20.1018368246064 | etot = -13.2825375922606 +102000 ekin = 2.98761606367604 | erot = 3.79369343963812 | epot = -20.0638470955752 | etot = -13.2825375922611 +103000 ekin = 3.07413620026802 | erot = 3.67802597580043 | epot = -20.0346997683418 | etot = -13.2825375922734 +104000 ekin = 3.16426099663645 | erot = 3.56728973636564 | epot = -20.0140883253047 | etot = -13.2825375923026 +105000 ekin = 3.25648344622793 | erot = 3.46242766269272 | epot = -20.0014487012763 | etot = -13.2825375923557 +106000 ekin = 3.34909407537355 | erot = 3.36423261094161 | epot = -19.9958642787542 | etot = -13.282537592439 +107000 ekin = 3.4401993069765 | erot = 3.27323316283015 | epot = -19.9959700623645 | etot = -13.2825375925578 +108000 ekin = 3.52775814523602 | erot = 3.18959025645786 | epot = -19.999885994407 | etot = -13.2825375927131 +109000 ekin = 3.60964009104214 | erot = 3.11302339299888 | epot = -20.0052010769433 | etot = -13.2825375929023 +110000 ekin = 3.68370388524509 | erot = 3.04277828887564 | epot = -20.0090197672386 | etot = -13.2825375931179 +111000 ekin = 3.74789440567183 | erot = 2.97764201100029 | epot = -20.0080740100205 | etot = -13.2825375933484 +112000 ekin = 3.80035415830428 | erot = 2.91600823448521 | epot = -19.9988999863676 | etot = -13.2825375935781 +113000 ekin = 3.839544891464 | erot = 2.8559933088984 | epot = -19.9780757941506 | etot = -13.2825375937882 +114000 ekin = 3.86437452036816 | erot = 2.79560177874327 | epot = -19.9425138930678 | etot = -13.2825375939563 +115000 ekin = 3.87432139555448 | erot = 2.7329343736024 | epot = -19.8897933632161 | etot = -13.2825375940592 +116000 ekin = 3.86954570193439 | erot = 2.66642221950682 | epot = -19.8185055155168 | etot = -13.2825375940755 +117000 ekin = 3.85097050791378 | erot = 2.59505981730843 | epot = -19.7285679191997 | etot = -13.2825375939775 +118000 ekin = 3.82031843896371 | erot = 2.51866416069826 | epot = -19.6215201934448 | etot = -13.2825375937828 +119000 ekin = 3.78008379969918 | erot = 2.43788144963878 | epot = -19.5005028428254 | etot = -13.2825375934874 +120000 ekin = 3.73339325084433 | erot = 2.35417060362233 | epot = -19.3701014475786 | etot = -13.282537593112 +121000 ekin = 3.68379362023519 | erot = 2.26974086129527 | epot = -19.23607207422 | etot = -13.2825375926895 +122000 ekin = 3.63497633455468 | erot = 2.18733107351197 | epot = -19.1048450003258 | etot = -13.2825375922591 +123000 ekin = 3.59047168903067 | erot = 2.10992442969337 | epot = -18.9829337105841 | etot = -13.2825375918601 +124000 ekin = 3.55336069064742 | erot = 2.040449477976 | epot = -18.8763477601487 | etot = -13.2825375915253 +125000 ekin = 3.526052756485 | erot = 1.98151529341996 | epot = -18.7901056411805 | etot = -13.2825375912756 +126000 ekin = 3.51088386083626 | erot = 1.93492307727824 | epot = -18.728344529054 | etot = -13.2825375909395 +127000 ekin = 3.51016542665131 | erot = 1.90135594382336 | epot = -18.6940589614221 | etot = -13.2825375909474 +128000 ekin = 3.52366007691459 | erot = 1.88146923500262 | epot = -18.6876669021183 | etot = -13.2825375902011 +129000 ekin = 3.52804447871109 | erot = 1.87939379818812 | epot = -18.6899759099344 | etot = -13.2825376330352 +130000 ekin = 3.39121727536937 | erot = 1.95375354402963 | epot = -18.6275084102343 | etot = -13.2825375908353 +131000 ekin = 3.51597185423296 | erot = 2.06600773707502 | epot = -18.8645172230933 | etot = -13.2825376317853 +132000 ekin = 3.65680948155273 | erot = 2.09675964820427 | epot = -19.0361067214651 | etot = -13.2825375917081 +133000 ekin = 3.78260898444153 | erot = 2.11778864665409 | epot = -19.1829352240667 | etot = -13.2825375929711 +134000 ekin = 3.90291219401782 | erot = 2.13993246768634 | epot = -19.3253822549312 | etot = -13.282537593227 +135000 ekin = 4.0130725329214 | erot = 2.16317596346888 | epot = -19.4587860898102 | etot = -13.2825375934199 +136000 ekin = 4.10942813981085 | erot = 2.18779054238602 | epot = -19.579756275755 | etot = -13.2825375935581 +137000 ekin = 4.18918244084739 | erot = 2.21413018926373 | epot = -19.6858502237401 | etot = -13.282537593629 +138000 ekin = 4.25055180725538 | erot = 2.24252417705096 | epot = -19.7756135779486 | etot = -13.2825375936422 +139000 ekin = 4.29264193993076 | erot = 2.27334414892611 | epot = -19.8485236824514 | etot = -13.2825375935945 +140000 ekin = 4.31542981069473 | erot = 2.30704736065647 | epot = -19.9050147648392 | etot = -13.282537593488 +141000 ekin = 4.31969657449582 | erot = 2.34420108979785 | epot = -19.9464352576258 | etot = -13.2825375933322 +142000 ekin = 4.30689625825181 | erot = 2.38546661972145 | epot = -19.9749004711164 | etot = -13.2825375931432 +143000 ekin = 4.27897643633865 | erot = 2.43154322469962 | epot = -19.9930572539778 | etot = -13.2825375929395 +144000 ekin = 4.23817759048809 | erot = 2.4830525431645 | epot = -20.0037677263996 | etot = -13.282537592747 +145000 ekin = 4.18683687366757 | erot = 2.54040585524226 | epot = -20.0097803214924 | etot = -13.2825375925826 +146000 ekin = 4.1272243777605 | erot = 2.60369949546902 | epot = -20.0134614656897 | etot = -13.2825375924601 +147000 ekin = 4.06142641942193 | erot = 2.67262771534946 | epot = -20.0165917271588 | etot = -13.2825375923874 +148000 ekin = 3.9912803569092 | erot = 2.74643868481959 | epot = -20.0202566340943 | etot = -13.2825375923655 +149000 ekin = 3.91835859675027 | erot = 2.82393987441759 | epot = -20.0248360635575 | etot = -13.2825375923896 +150000 ekin = 3.84399502540854 | erot = 2.90355368904202 | epot = -20.0300863068999 | etot = -13.2825375924493 +151000 ekin = 3.76934462696646 | erot = 2.98342057410476 | epot = -20.0353027936018 | etot = -13.2825375925305 +152000 ekin = 3.69546503896298 | erot = 3.06154297168136 | epot = -20.0395456032602 | etot = -13.2825375926159 +153000 ekin = 3.62340677772839 | erot = 3.13595781467703 | epot = -20.0419021850935 | etot = -13.2825375926881 +154000 ekin = 3.55429442921676 | erot = 3.20491770297265 | epot = -20.0417497249216 | etot = -13.2825375927321 +155000 ekin = 3.48935808553585 | erot = 3.26703376494699 | epot = -20.0389294432276 | etot = -13.2825375927448 +156000 ekin = 3.42995719397496 | erot = 3.32146386703849 | epot = -20.0339586537003 | etot = -13.2825375926868 +157000 ekin = 3.37758377439356 | erot = 3.36807693572793 | epot = -20.0281983027502 | etot = -13.2825375926288 +158000 ekin = 3.32977839475207 | erot = 3.40502394976504 | epot = -20.0173399361875 | etot = -13.2825375916704 +159000 ekin = 3.28790229188226 | erot = 3.43232801110884 | epot = -20.0027678906268 | etot = -13.2825375876357 +160000 ekin = 3.2827995172835 | erot = 3.46457454882488 | epot = -20.0299116571487 | etot = -13.2825375910404 +161000 ekin = 3.29006841785848 | erot = 3.48756894666501 | epot = -20.0601749524886 | etot = -13.2825375879651 +162000 ekin = 3.30320279765029 | erot = 3.50064541816097 | epot = -20.0863858038423 | etot = -13.282537588031 +163000 ekin = 3.32680445360257 | erot = 3.50703979240478 | epot = -20.1163818341648 | etot = -13.2825375881575 +164000 ekin = 3.35978204864574 | erot = 3.50639799900046 | epot = -20.1487176359768 | etot = -13.2825375883306 +165000 ekin = 3.40052448161995 | erot = 3.49807859199014 | epot = -20.1811406621343 | etot = -13.2825375885243 +166000 ekin = 3.44710440323596 | erot = 3.48135096319306 | epot = -20.2109929551315 | etot = -13.2825375887025 +167000 ekin = 3.4975648313672 | erot = 3.45565303648312 | epot = -20.2357554566791 | etot = -13.2825375888288 +168000 ekin = 3.55023572858497 | erot = 3.42084325030349 | epot = -20.2536165677605 | etot = -13.282537588872 +169000 ekin = 3.60406985696843 | erot = 3.37750569995077 | epot = -20.2641131456975 | etot = -13.2825375887783 +170000 ekin = 3.41798406778448 | erot = 3.07782048145476 | epot = -19.7783420668553 | etot = -13.282537517616 +171000 ekin = 3.24552871157827 | erot = 2.73637390316214 | epot = -19.2644400103087 | etot = -13.2825373955683 +172000 ekin = 3.78367855051371 | erot = 3.0727453748938 | epot = -20.1389614956922 | etot = -13.2825375702847 +173000 ekin = 4.03457273059443 | erot = 3.1833646910841 | epot = -20.5004749222031 | etot = -13.2825375005245 +174000 ekin = 4.14002439986023 | erot = 3.16763893899922 | epot = -20.5902008391762 | etot = -13.2825375003167 +175000 ekin = 4.24061478727573 | erot = 3.15086312051219 | epot = -20.6740154078953 | etot = -13.2825375001074 +176000 ekin = 4.33750550891641 | erot = 3.1355261006119 | epot = -20.7555691095056 | etot = -13.2825374999773 +177000 ekin = 4.43118634626255 | erot = 3.12342668205083 | epot = -20.8371505282964 | etot = -13.282537499983 +178000 ekin = 4.52112038535911 | erot = 3.11516996838714 | epot = -20.9188278538863 | etot = -13.28253750014 +179000 ekin = 4.60569122910559 | erot = 3.10997891303161 | epot = -20.9982076425525 | etot = -13.2825375004153 +180000 ekin = 4.68248742105205 | erot = 3.10587534040976 | epot = -21.0709002621995 | etot = -13.2825375007377 +181000 ekin = 4.74885008880769 | erot = 3.10016969122633 | epot = -21.1315572810546 | etot = -13.2825375010206 +182000 ekin = 4.80252004240904 | erot = 3.09010778323153 | epot = -21.1751653268271 | etot = -13.2825375011865 +183000 ekin = 4.84185836209392 | erot = 3.07355401450656 | epot = -21.1979498780501 | etot = -13.2825375014496 +184000 ekin = 4.86305938218274 | erot = 3.04972947015758 | epot = -21.1953263537857 | etot = -13.2825375014454 +185000 ekin = 4.86484048379853 | erot = 3.01830532387125 | epot = -21.165683308955 | etot = -13.2825375012852 +186000 ekin = 4.84781115921877 | erot = 2.97987576045986 | epot = -21.1102244206817 | etot = -13.2825375010031 +187000 ekin = 4.8135776433552 | erot = 2.93597501879465 | epot = -21.032090162799 | etot = -13.2825375006491 +188000 ekin = 4.76439584097176 | erot = 2.8887503176203 | epot = -20.9356836588659 | etot = -13.2825375002739 +189000 ekin = 4.7028202134345 | erot = 2.84056846871295 | epot = -20.8259261820664 | etot = -13.282537499919 +190000 ekin = 4.63141632940872 | erot = 2.79367442377689 | epot = -20.7076282527969 | etot = -13.2825374996113 +191000 ekin = 4.55257205219687 | erot = 2.74995133907398 | epot = -20.5850608906317 | etot = -13.2825374993609 +192000 ekin = 4.46841445137449 | erot = 2.7108083514329 | epot = -20.4617603019722 | etot = -13.2825374991648 +193000 ekin = 4.38080987485702 | erot = 2.67717312167301 | epot = -20.3405204955445 | etot = -13.2825374990145 +194000 ekin = 4.29140314493158 | erot = 2.64952891334607 | epot = -20.2234695571822 | etot = -13.2825374989045 +195000 ekin = 4.20164846020147 | erot = 2.62793199519283 | epot = -20.1121179542319 | etot = -13.2825374988376 +196000 ekin = 4.112799736886 | erot = 2.6119729730638 | epot = -20.0073102087726 | etot = -13.2825374988228 +197000 ekin = 4.0258589719236 | erot = 2.60069607327732 | epot = -19.9090925440707 | etot = -13.2825374988698 +198000 ekin = 3.94151021740635 | erot = 2.59254113732139 | epot = -19.8165888537063 | etot = -13.2825374989786 +199000 ekin = 3.86008920571504 | erot = 2.58539978552083 | epot = -19.728026490366 | etot = -13.2825374991301 +200000 ekin = 3.78163650515412 | erot = 2.57685633277384 | epot = -19.6410303372136 | etot = -13.2825374992857 +201000 ekin = 3.70604145366868 | erot = 2.56461316993842 | epot = -19.5531921230031 | etot = -13.282537499396 +202000 ekin = 3.63323784111708 | erot = 2.54700321074533 | epot = -19.4627785512819 | etot = -13.2825374994195 +203000 ekin = 3.56337600429933 | erot = 2.52342549129417 | epot = -19.3693389949301 | etot = -13.2825374993366 +204000 ekin = 3.49690618989364 | erot = 2.49455276327499 | epot = -19.2739964523245 | etot = -13.2825374991559 +205000 ekin = 3.43455338767261 | erot = 2.46224574346265 | epot = -19.1793366300441 | etot = -13.2825374989088 +206000 ekin = 3.37721205721374 | erot = 2.42921548153353 | epot = -19.0889650373857 | etot = -13.2825374986384 +207000 ekin = 3.32580575275754 | erot = 2.39854397251178 | epot = -19.0068872236571 | etot = -13.2825374983878 +208000 ekin = 3.28114891016496 | erot = 2.37318814654829 | epot = -18.9368745549054 | etot = -13.2825374981921 +209000 ekin = 3.24383236356932 | erot = 2.35556506548921 | epot = -18.8819349271337 | etot = -13.2825374980752 +210000 ekin = 3.21413821976281 | erot = 2.34727297364745 | epot = -18.8439486914582 | etot = -13.282537498048 +211000 ekin = 3.19199204395966 | erot = 2.34895966766644 | epot = -18.823489209736 | etot = -13.2825374981099 +212000 ekin = 3.17695628121177 | erot = 2.360321472034 | epot = -18.819815251497 | etot = -13.2825374982512 +213000 ekin = 3.16826455951518 | erot = 2.38020171954861 | epot = -18.8310037775187 | etot = -13.2825374984549 +214000 ekin = 3.16489343854634 | erot = 2.4067605217501 | epot = -18.8541914589957 | etot = -13.2825374986993 +215000 ekin = 3.16566474352153 | erot = 2.4376973804056 | epot = -18.8858996228856 | etot = -13.2825374989585 +216000 ekin = 3.16936807503256 | erot = 2.47051711068081 | epot = -18.9224226849174 | etot = -13.282537499204 +217000 ekin = 3.16266988026838 | erot = 2.47868467134127 | epot = -18.9238920507831 | etot = -13.2825374991734 +218000 ekin = 3.17835235865319 | erot = 2.45704329444878 | epot = -18.9179331413792 | etot = -13.2825374882772 +219000 ekin = 3.26524817202019 | erot = 2.48120766962855 | epot = -19.0289933444494 | etot = -13.2825375028007 +220000 ekin = 3.31083663795614 | erot = 2.50602061547625 | epot = -19.0993947418608 | etot = -13.2825374884285 +221000 ekin = 3.33748530919716 | erot = 2.52276996124467 | epot = -19.1427927588607 | etot = -13.2825374884189 +222000 ekin = 3.36243211589499 | erot = 2.53668587910066 | epot = -19.181655483376 | etot = -13.2825374883803 +223000 ekin = 3.38541896904217 | erot = 2.54888617169842 | epot = -19.2168426290796 | etot = -13.282537488339 +224000 ekin = 3.40625812507986 | erot = 2.56049920868626 | epot = -19.2492948220809 | etot = -13.2825374883148 +225000 ekin = 3.42484722909618 | erot = 2.57234499865719 | epot = -19.2797297160695 | etot = -13.2825374883162 +226000 ekin = 3.44121067431411 | erot = 2.58472036633686 | epot = -19.3084685289968 | etot = -13.2825374883458 +227000 ekin = 3.45552721377379 | erot = 2.59730386680743 | epot = -19.3353685689834 | etot = -13.2825374884022 +228000 ekin = 3.46810974282139 | erot = 2.6091693120744 | epot = -19.3598165433777 | etot = -13.2825374884819 +229000 ekin = 3.4793267631311 | erot = 2.61888809507087 | epot = -19.3807523467836 | etot = -13.2825374885816 +230000 ekin = 3.48948003513645 | erot = 2.62469570471749 | epot = -19.3967132285507 | etot = -13.2825374886968 +231000 ekin = 3.49867242979377 | erot = 2.62469374220078 | epot = -19.4059036608153 | etot = -13.2825374888207 +232000 ekin = 3.50671171842654 | erot = 2.6170613032781 | epot = -19.4063105106474 | etot = -13.2825374889427 +233000 ekin = 3.51309701132125 | erot = 2.60026316425572 | epot = -19.395897664621 | etot = -13.2825374890441 +234000 ekin = 3.51712117494327 | erot = 2.5732608561 | epot = -19.3729195201406 | etot = -13.2825374890973 +235000 ekin = 3.51809173982137 | erot = 2.53573892922866 | epot = -19.3363681581185 | etot = -13.2825374890685 +236000 ekin = 3.51562949139304 | erot = 2.48833922691111 | epot = -19.2865062072295 | etot = -13.2825374889254 +237000 ekin = 3.50996386129235 | erot = 2.43285732073676 | epot = -19.2253586706787 | etot = -13.2825374886496 +238000 ekin = 3.50212794781253 | erot = 2.37232394343562 | epot = -19.1569893794952 | etot = -13.2825374882471 +239000 ekin = 3.49397580570111 | erot = 2.31089750062538 | epot = -19.0874107940787 | etot = -13.2825374877522 +240000 ekin = 3.48799489984455 | erot = 2.2535377170645 | epot = -19.0240701041318 | etot = -13.2825374872227 +241000 ekin = 3.4869474415209 | erot = 2.2054938684223 | epot = -18.9749787966723 | etot = -13.2825374867291 +242000 ekin = 3.49341769740518 | erot = 2.1716922310321 | epot = -18.9476474147781 | etot = -13.2825374863409 +243000 ekin = 3.50935803683834 | erot = 2.15612557817114 | epot = -18.9480211011257 | etot = -13.2825374861162 +244000 ekin = 3.53571412218956 | erot = 2.16133426987289 | epot = -18.979585878157 | etot = -13.2825374860946 +245000 ekin = 3.57218201231806 | erot = 2.18803987534361 | epot = -19.0427593739549 | etot = -13.2825374862933 +246000 ekin = 3.61712090977309 | erot = 2.23496626996945 | epot = -19.134624666449 | etot = -13.2825374867064 +247000 ekin = 3.66762313707197 | erot = 2.29886938892499 | epot = -19.2490300133012 | etot = -13.2825374873042 +248000 ekin = 3.7197330409766 | erot = 2.3747925366233 | epot = -19.377063065633 | etot = -13.2825374880331 +249000 ekin = 3.7687988475912 | erot = 2.45655776432188 | epot = -19.5078941007305 | etot = -13.2825374888175 +250000 ekin = 3.80993596354031 | erot = 2.53748030029899 | epot = -19.6299537534039 | etot = -13.2825374895646 +251000 ekin = 3.83856187827056 | erot = 2.61124537605178 | epot = -19.7323447445001 | etot = -13.2825374901778 +252000 ekin = 3.85094160348732 | erot = 2.67282602420842 | epot = -19.8063051182675 | etot = -13.2825374905717 +253000 ekin = 3.84466267221376 | erot = 2.71927370140095 | epot = -19.8464738643054 | etot = -13.2825374906907 +254000 ekin = 3.81895334833665 | erot = 2.75020964906229 | epot = -19.8517004879202 | etot = -13.2825374905212 +255000 ekin = 3.77477712370614 | erot = 2.76789565653814 | epot = -19.8252102703408 | etot = -13.2825374900966 +256000 ekin = 3.71467746908406 | erot = 2.77685421459328 | epot = -19.7740691731677 | etot = -13.2825374894904 +257000 ekin = 3.64239785971379 | erot = 2.78310854270386 | epot = -19.7080438912194 | etot = -13.2825374888018 +258000 ekin = 3.56234912666851 | erot = 2.79319020432263 | epot = -19.6380768191282 | etot = -13.2825374881371 +259000 ekin = 3.47902170398396 | erot = 2.81309489223268 | epot = -19.5746540838083 | etot = -13.2825374875917 +260000 ekin = 3.39644765746004 | erot = 2.84735592157315 | epot = -19.5263410662695 | etot = -13.2825374872363 +261000 ekin = 3.31779785755485 | erot = 2.89836390677654 | epot = -19.4986992514401 | etot = -13.2825374871087 +262000 ekin = 3.24516405277549 | erot = 2.96601202360082 | epot = -19.493713563585 | etot = -13.2825374872087 +263000 ekin = 3.17954694530476 | erot = 3.04771661067519 | epot = -19.509801043485 | etot = -13.2825374875051 +264000 ekin = 3.12100159498054 | erot = 3.13875568824872 | epot = -19.5422947711677 | etot = -13.2825374879384 +265000 ekin = 3.068909969511 | erot = 3.23291804297596 | epot = -19.5843655009193 | etot = -13.2825374884324 +266000 ekin = 3.02230555156861 | erot = 3.32335252530508 | epot = -19.6281955657834 | etot = -13.2825374889098 +267000 ekin = 2.98016989218859 | erot = 3.40345614747457 | epot = -19.6661635289715 | etot = -13.2825374893083 +268000 ekin = 2.94163501488609 | erot = 3.46763177350625 | epot = -19.6918042779853 | etot = -13.282537489593 +269000 ekin = 2.90604069318514 | erot = 3.51175626238839 | epot = -19.7003344453578 | etot = -13.2825374897842 +270000 ekin = 2.87284037255906 | erot = 3.53329819601916 | epot = -19.6886760584274 | etot = -13.2825374898492 +271000 ekin = 2.84156688817829 | erot = 3.53141495904851 | epot = -19.6555193370576 | etot = -13.2825374898308 +272000 ekin = 2.81169493920539 | erot = 3.50673144119823 | epot = -19.6009638701441 | etot = -13.2825374897405 +273000 ekin = 2.78262532285011 | erot = 3.46115906465197 | epot = -19.5263218770821 | etot = -13.28253748958 +274000 ekin = 2.7538098130557 | erot = 3.39781487150794 | epot = -19.4341621738894 | etot = -13.2825374893258 +275000 ekin = 2.72497357924299 | erot = 3.32097131772016 | epot = -19.3284823859418 | etot = -13.2825374889787 +276000 ekin = 2.69631002934824 | erot = 3.23585259467473 | epot = -19.2147001125792 | etot = -13.2825374885562 +277000 ekin = 2.66855210196767 | erot = 3.14826501869249 | epot = -19.0993546087625 | etot = -13.2825374881024 +278000 ekin = 2.64286719085242 | erot = 3.06403640806158 | epot = -18.9894410865919 | etot = -13.2825374876779 +279000 ekin = 2.6206102822317 | erot = 2.98836162249344 | epot = -18.8915093920683 | etot = -13.2825374873432 +280000 ekin = 2.60303022005365 | erot = 2.92520891289703 | epot = -18.810776620091 | etot = -13.2825374871403 +281000 ekin = 2.59103448458094 | erot = 2.87693253510625 | epot = -18.7505045067693 | etot = -13.2825374870821 +282000 ekin = 2.58508390620569 | erot = 2.84417540765416 | epot = -18.7117968010114 | etot = -13.2825374871516 +283000 ekin = 2.58523135936705 | erot = 2.82606103956356 | epot = -18.6938298862415 | etot = -13.2825374873109 +284000 ekin = 2.59126091870015 | erot = 2.82059473157549 | epot = -18.6943931377914 | etot = -13.2825374875157 +285000 ekin = 2.6028463107778 | erot = 2.82514472713204 | epot = -18.7105285256397 | etot = -13.2825374877299 +286000 ekin = 2.61964775973889 | erot = 2.83687342635821 | epot = -18.7390586740322 | etot = -13.2825374879351 +287000 ekin = 2.64167894317198 | erot = 2.8528506609398 | epot = -18.777067092287 | etot = -13.2825374881753 +288000 ekin = 2.6687167813722 | erot = 2.87022930110005 | epot = -18.8214835708729 | etot = -13.2825374884007 +289000 ekin = 2.69931643718217 | erot = 2.88698660758031 | epot = -18.8688405333603 | etot = -13.2825374885979 +290000 ekin = 2.73194963658564 | erot = 2.90163654912848 | epot = -18.91612367448 | etot = -13.2825374887658 +291000 ekin = 2.76502957907501 | erot = 2.91324911168725 | epot = -18.9608161796579 | etot = -13.2825374888956 +292000 ekin = 2.79700561900648 | erot = 2.92149576190988 | epot = -19.0010388698883 | etot = -13.282537488972 +293000 ekin = 2.82654239554718 | erot = 2.92669002283955 | epot = -19.0357699073658 | etot = -13.2825374889791 +294000 ekin = 2.85272969462388 | erot = 2.92951972788893 | epot = -19.0647869114596 | etot = -13.2825374889468 +295000 ekin = 2.87508597590098 | erot = 2.9311082644765 | epot = -19.0887317291891 | etot = -13.2825374888116 +296000 ekin = 2.89378047526675 | erot = 2.93349300132876 | epot = -19.1098109651873 | etot = -13.2825374885917 +297000 ekin = 2.90976516784938 | erot = 2.93912517174385 | epot = -19.1314278279134 | etot = -13.2825374883201 +298000 ekin = 2.92469477926692 | erot = 2.95047845944716 | epot = -19.1577107267524 | etot = -13.2825374880383 +299000 ekin = 2.94065805823336 | erot = 2.96967690612592 | epot = -19.1928724521541 | etot = -13.2825374877948 +300000 ekin = 2.95980003469262 | erot = 2.99812642992008 | epot = -19.2404639522493 | etot = -13.2825374876367 +301000 ekin = 2.98391272977048 | erot = 3.03621252497702 | epot = -19.302662742346 | etot = -13.2825374875985 +302000 ekin = 3.01408971368422 | erot = 3.08312901018064 | epot = -19.3797562115572 | etot = -13.2825374876923 +303000 ekin = 3.05053302665408 | erot = 3.13689255668996 | epot = -19.4699630712472 | etot = -13.2825374879032 +304000 ekin = 3.08584972584671 | erot = 3.19556015974062 | epot = -19.5639473752475 | etot = -13.2825374896602 +305000 ekin = 3.11890909070302 | erot = 3.26281224727061 | epot = -19.6642588266132 | etot = -13.2825374886396 +306000 ekin = 3.16699270587545 | erot = 3.33070506272287 | epot = -19.7802352601681 | etot = -13.2825374915697 +307000 ekin = 3.22023032257278 | erot = 3.3799777181515 | epot = -19.8827455298064 | etot = -13.2825374890821 +308000 ekin = 3.27268739663165 | erot = 3.41969099128438 | epot = -19.9749158771467 | etot = -13.2825374892307 +309000 ekin = 3.32280425481028 | erot = 3.44976402097079 | epot = -20.0551057651176 | etot = -13.2825374893365 +310000 ekin = 3.36903652740728 | erot = 3.46970323071463 | epot = -20.1212772475588 | etot = -13.2825374894369 +311000 ekin = 3.40972253534196 | erot = 3.47940229944893 | epot = -20.1716623243582 | etot = -13.2825374895673 +312000 ekin = 3.44308129108907 | erot = 3.47898447382754 | epot = -20.204603254423 | etot = -13.2825374895064 +313000 ekin = 3.46879202758663 | erot = 3.47087869840748 | epot = -20.2222082156487 | etot = -13.2825374896546 +314000 ekin = 3.48565385463278 | erot = 3.45582059749242 | epot = -20.2240119419355 | etot = -13.2825374898103 +315000 ekin = 3.4921631329082 | erot = 3.43373104094955 | epot = -20.2084316637809 | etot = -13.2825374899231 +316000 ekin = 3.48736213303232 | erot = 3.40482567255629 | epot = -20.1747252955269 | etot = -13.2825374899383 +317000 ekin = 3.46994132507374 | erot = 3.36841330847356 | epot = -20.1208921250387 | etot = -13.2825374914914 +318000 ekin = 3.43614022048189 | erot = 3.32066657788102 | epot = -20.0393442896713 | etot = -13.2825374913084 +319000 ekin = 3.38694293952315 | erot = 3.2636491069797 | epot = -19.9331295374394 | etot = -13.2825374909366 +320000 ekin = 3.32506744212965 | erot = 3.20113650606275 | epot = -19.8087414386365 | etot = -13.2825374904441 +321000 ekin = 3.25415482891539 | erot = 3.13766117542953 | epot = -19.6743534942655 | etot = -13.2825374899206 +322000 ekin = 3.17813669787398 | erot = 3.07780020747378 | epot = -19.5384743947986 | etot = -13.2825374894508 +323000 ekin = 3.10066688252112 | erot = 3.02549088180775 | epot = -19.4086952534164 | etot = -13.2825374890875 +324000 ekin = 3.02479637479555 | erot = 2.9835512249436 | epot = -19.2908850885836 | etot = -13.2825374888444 +325000 ekin = 2.95294332411579 | erot = 2.95347420684863 | epot = -19.1889550196703 | etot = -13.2825374887059 +326000 ekin = 2.88706743998012 | erot = 2.93544936652532 | epot = -19.1050542951527 | etot = -13.2825374886473 +327000 ekin = 2.82887581625042 | erot = 2.92851219862423 | epot = -19.0399255035249 | etot = -13.2825374886502 +328000 ekin = 2.7799083006856 | erot = 2.93074772300673 | epot = -18.9931935123989 | etot = -13.2825374887065 +329000 ekin = 2.74145002280429 | erot = 2.93954016638564 | epot = -18.9635276780016 | etot = -13.2825374888116 +330000 ekin = 2.71432845550724 | erot = 2.95189909643594 | epot = -18.9487650408976 | etot = -13.2825374889545 +331000 ekin = 2.69870867088015 | erot = 2.96486608415783 | epot = -18.9461122441539 | etot = -13.2825374891159 +332000 ekin = 2.69398517733071 | erot = 2.9759351218084 | epot = -18.9524577884139 | etot = -13.2825374892748 +333000 ekin = 2.69881348537833 | erot = 2.98337443171614 | epot = -18.9647254065077 | etot = -13.2825374894133 +334000 ekin = 2.71127609678656 | erot = 2.98637176000363 | epot = -18.9801853463082 | etot = -13.282537489518 +335000 ekin = 2.72916096430101 | erot = 2.98501165510017 | epot = -18.9967101089767 | etot = -13.2825374895756 +336000 ekin = 2.75032164400955 | erot = 2.98016551096549 | epot = -19.0130246445444 | etot = -13.2825374895694 +337000 ekin = 2.77304615866171 | erot = 2.97336445321275 | epot = -19.0289481013653 | etot = -13.2825374894909 +338000 ekin = 2.79631213711555 | erot = 2.96664518651948 | epot = -19.0454948129873 | etot = -13.2825374893522 +339000 ekin = 2.8198251309544 | erot = 2.96230352229863 | epot = -19.0646661424453 | etot = -13.2825374891923 +340000 ekin = 2.84381599358249 | erot = 2.96250923740561 | epot = -19.0888627200583 | etot = -13.2825374890702 +341000 ekin = 2.86861716322249 | erot = 2.96879944354184 | epot = -19.1199540958278 | etot = -13.2825374890635 +342000 ekin = 2.8942330530754 | erot = 2.98159830919509 | epot = -19.1583688514537 | etot = -13.2825374891832 +343000 ekin = 2.92230469127443 | erot = 3.00151195978065 | epot = -19.2063541396099 | etot = -13.2825374885548 +344000 ekin = 2.95328542678957 | erot = 3.02739469587516 | epot = -19.2632176118817 | etot = -13.282537489217 +345000 ekin = 2.98288076792584 | erot = 3.05397730230856 | epot = -19.3193955601209 | etot = -13.2825374898865 +346000 ekin = 3.0068362280629 | erot = 3.07579634903275 | epot = -19.3651700675335 | etot = -13.2825374904379 +347000 ekin = 3.021682039197 | erot = 3.0883226978178 | epot = -19.3925422277954 | etot = -13.2825374907806 +348000 ekin = 3.02528371459214 | erot = 3.08873432783574 | epot = -19.3965555333152 | etot = -13.2825374908873 +349000 ekin = 3.01708434471769 | erot = 3.07610751269362 | epot = -19.3757293482008 | etot = -13.2825374907895 +350000 ekin = 2.99803087494402 | erot = 3.05108999688533 | epot = -19.3316583623752 | etot = -13.2825374905459 +351000 ekin = 2.97033325354314 | erot = 3.01539362128504 | epot = -19.268264365027 | etot = -13.2825374901988 +352000 ekin = 2.93755453890544 | erot = 2.97175102427381 | epot = -19.1918430529999 | etot = -13.2825374898207 +353000 ekin = 2.90330530001813 | erot = 2.92291261114237 | epot = -19.1087554005693 | etot = -13.2825374894088 +354000 ekin = 2.87126755833568 | erot = 2.87170321125813 | epot = -19.0255082585641 | etot = -13.2825374889703 +355000 ekin = 2.84520639660643 | erot = 2.82119115452776 | epot = -18.948935039652 | etot = -13.2825374885178 +356000 ekin = 2.8287863971603 | erot = 2.7746321329023 | epot = -18.8859560181437 | etot = -13.2825374880811 +357000 ekin = 2.82589501110754 | erot = 2.73507904234615 | epot = -18.8435115424282 | etot = -13.2825374889745 +358000 ekin = 2.83567543256197 | erot = 2.6999034357179 | epot = -18.8181163574566 | etot = -13.2825374891768 +359000 ekin = 2.85413863003174 | erot = 2.66477535390921 | epot = -18.8014514734662 | etot = -13.2825374895252 +360000 ekin = 2.87797108635824 | erot = 2.62716069413401 | epot = -18.7876692705271 | etot = -13.2825374900349 +361000 ekin = 2.90295419334403 | erot = 2.58324525246715 | epot = -18.7687369364404 | etot = -13.2825374906292 +362000 ekin = 2.92446718933308 | erot = 2.52862237257544 | epot = -18.7356270530351 | etot = -13.2825374911266 +363000 ekin = 2.93848759933348 | erot = 2.45989164640849 | epot = -18.680916737042 | etot = -13.2825374913 +364000 ekin = 2.94271150164586 | erot = 2.37661313123214 | epot = -18.6018621239955 | etot = -13.2825374911175 +365000 ekin = 2.93600170081438 | erot = 2.28250131433965 | epot = -18.5010405056253 | etot = -13.2825374904713 +366000 ekin = 2.91934189957478 | erot = 2.18525996401368 | epot = -18.3871393531652 | etot = -13.2825374895768 +367000 ekin = 2.89548895825519 | erot = 2.0946888564492 | epot = -18.2727153033882 | etot = -13.2825374886839 +368000 ekin = 2.86763306547926 | erot = 2.02026878405327 | epot = -18.1704393375192 | etot = -13.2825374879867 +369000 ekin = 2.83845106986046 | erot = 1.96931673436804 | epot = -18.0903052917965 | etot = -13.282537487568 +370000 ekin = 2.80963551309284 | erot = 1.94618455936313 | epot = -18.0383575598705 | etot = -13.2825374874145 +371000 ekin = 2.78188668089849 | erot = 1.95235490032645 | epot = -18.0167790686888 | etot = -13.2825374874639 +372000 ekin = 2.75518266190993 | erot = 1.98699478725745 | epot = -18.0247149368147 | etot = -13.2825374876473 +373000 ekin = 2.7291288052834 | erot = 2.04757125854604 | epot = -18.0592375517431 | etot = -13.2825374879136 +374000 ekin = 2.7032481730965 | erot = 2.13030562163268 | epot = -18.1160912829679 | etot = -13.2825374882387 +375000 ekin = 2.67714701016873 | erot = 2.23039820126271 | epot = -18.1900827000525 | etot = -13.282537488621 +376000 ekin = 2.65054772278943 | erot = 2.34206662745006 | epot = -18.2751518393106 | etot = -13.2825374890711 +377000 ekin = 2.62322866602789 | erot = 2.45852983339147 | epot = -18.3642959890092 | etot = -13.2825374895898 +378000 ekin = 2.59495135704074 | erot = 2.57214449993232 | epot = -18.4496333471184 | etot = -13.2825374901453 +379000 ekin = 2.56546707826881 | erot = 2.67491697597423 | epot = -18.522921544903 | etot = -13.2825374906599 +380000 ekin = 2.53466143096452 | erot = 2.75950320018323 | epot = -18.5767021221686 | etot = -13.2825374910209 +381000 ekin = 2.50280930121905 | erot = 2.82054519918234 | epot = -18.605891991525 | etot = -13.2825374911236 +382000 ekin = 2.47081272773286 | erot = 2.85587907290837 | epot = -18.6092292915673 | etot = -13.2825374909261 +383000 ekin = 2.44026108011578 | erot = 2.86702983653801 | epot = -18.5898284071325 | etot = -13.2825374904788 +384000 ekin = 2.41324034479873 | erot = 2.85867137365971 | epot = -18.5544492083626 | etot = -13.2825374899041 +385000 ekin = 2.3919736779495 | erot = 2.83724859058569 | epot = -18.5117597578745 | etot = -13.2825374893393 +386000 ekin = 2.37848037079693 | erot = 2.80936838549168 | epot = -18.4703862451677 | etot = -13.2825374888791 +387000 ekin = 2.37440773877138 | erot = 2.78057799551461 | epot = -18.4375232228406 | etot = -13.2825374885547 +388000 ekin = 2.38106033998944 | erot = 2.75482980994152 | epot = -18.4184276382777 | etot = -13.2825374883468 +389000 ekin = 2.3995269472836 | erot = 2.73455852133737 | epot = -18.4166229568386 | etot = -13.2825374882176 +390000 ekin = 2.43075796801538 | erot = 2.72108399953604 | epot = -18.4343794556925 | etot = -13.2825374881411 +391000 ekin = 2.47547758104125 | erot = 2.71503282252802 | epot = -18.4730478916894 | etot = -13.2825374881201 +392000 ekin = 2.53389941336301 | erot = 2.71657607916961 | epot = -18.5330129807166 | etot = -13.282537488184 +393000 ekin = 2.60531467139514 | erot = 2.72543162367145 | epot = -18.6132837834377 | etot = -13.2825374883712 +394000 ekin = 2.68770614221053 | erot = 2.74072420161599 | epot = -18.710967832529 | etot = -13.2825374887024 +395000 ekin = 2.77757589910946 | erot = 2.76089277951269 | epot = -18.821006167779 | etot = -13.2825374891568 +396000 ekin = 2.87012638573289 | erot = 2.78383015196004 | epot = -18.9364940273591 | etot = -13.2825374896661 +397000 ekin = 2.95979968456986 | erot = 2.80730760068458 | epot = -19.0496447753932 | etot = -13.2825374901387 +398000 ekin = 3.04101675292502 | erot = 2.82953067572591 | epot = -19.1530849191498 | etot = -13.2825374904989 +399000 ekin = 3.10335323687934 | erot = 2.84223393462917 | epot = -19.2281247208206 | etot = -13.2825375493121 +400000 ekin = 3.10435999781796 | erot = 2.68059016642954 | epot = -19.0674876235022 | etot = -13.2825374592547 +401000 ekin = 3.39309095570315 | erot = 2.63997900103007 | epot = -19.3156074940371 | etot = -13.2825375373039 +402000 ekin = 3.44106634979645 | erot = 2.659790716706 | epot = -19.3833945765517 | etot = -13.2825375100493 +403000 ekin = 3.43207406397009 | erot = 2.67998452069831 | epot = -19.394596094653 | etot = -13.2825375099846 +404000 ekin = 3.40426891789311 | erot = 2.70237957195789 | epot = -19.3891859997632 | etot = -13.2825375099122 +405000 ekin = 3.3593347341666 | erot = 2.72607645467142 | epot = -19.367948698657 | etot = -13.282537509819 +406000 ekin = 3.29966540905146 | erot = 2.74995079993995 | epot = -19.3321537186901 | etot = -13.2825375096987 +407000 ekin = 3.2282311798008 | erot = 2.77286165525633 | epot = -19.2836303446157 | etot = -13.2825375095586 +408000 ekin = 3.1483591073718 | erot = 2.79373949027867 | epot = -19.2246361070933 | etot = -13.2825375094428 +409000 ekin = 3.06351542881959 | erot = 2.81131469884056 | epot = -19.1573676369638 | etot = -13.2825375093037 +410000 ekin = 2.97699949579686 | erot = 2.82462679197841 | epot = -19.0841637969767 | etot = -13.2825375092014 +411000 ekin = 2.89165449989684 | erot = 2.83289882075493 | epot = -19.0070908297837 | etot = -13.2825375091319 +412000 ekin = 2.80978906687504 | erot = 2.83549592230531 | epot = -18.9278224982521 | etot = -13.2825375090718 +413000 ekin = 2.73325536965585 | erot = 2.83215388787228 | epot = -18.8479467665131 | etot = -13.282537508985 +414000 ekin = 2.66364879696115 | erot = 2.82325639291671 | epot = -18.7694426987162 | etot = -13.2825375088383 +415000 ekin = 2.60253860597198 | erot = 2.81004531899789 | epot = -18.6951214335864 | etot = -13.2825375086165 +416000 ekin = 2.55161661471215 | erot = 2.7946463118532 | epot = -18.6288004349012 | etot = -13.2825375083358 +417000 ekin = 2.51265407611577 | erot = 2.77984605489432 | epot = -18.5750376413434 | etot = -13.2825375103333 +418000 ekin = 2.47334604007925 | erot = 2.77799997552572 | epot = -18.5338835235875 | etot = -13.2825375079825 +419000 ekin = 2.44559608969893 | erot = 2.79655231012718 | epot = -18.5246859081463 | etot = -13.2825375083202 +420000 ekin = 2.44884495813904 | erot = 2.81276776866598 | epot = -18.5441502345702 | etot = -13.2825375077651 +421000 ekin = 2.47134322854002 | erot = 2.82756585669941 | epot = -18.5814465933144 | etot = -13.2825375080749 +422000 ekin = 2.50522487694504 | erot = 2.84806830842347 | epot = -18.6358306938984 | etot = -13.2825375085299 +423000 ekin = 2.54673540365736 | erot = 2.87162843047175 | epot = -18.7009013431671 | etot = -13.282537509038 +424000 ekin = 2.5915545267989 | erot = 2.89540834353031 | epot = -18.7695003798181 | etot = -13.2825375094888 +425000 ekin = 2.63549518712503 | erot = 2.9172494646209 | epot = -18.8352821615391 | etot = -13.2825375097932 +426000 ekin = 2.67515430284032 | erot = 2.93632167691171 | epot = -18.8940134896611 | etot = -13.2825375099091 +427000 ekin = 2.70835356711895 | erot = 2.95332774897864 | epot = -18.9442188259411 | etot = -13.2825375098435 +428000 ekin = 2.73429370857904 | erot = 2.97029523905205 | epot = -18.9871264572657 | etot = -13.2825375096346 +429000 ekin = 2.75344687778548 | erot = 2.99015713231241 | epot = -19.026141519429 | etot = -13.2825375093311 +430000 ekin = 2.76726512076715 | erot = 3.01631311484004 | epot = -19.0661157445923 | etot = -13.2825375089851 +431000 ekin = 2.77776520584482 | erot = 3.05220345439827 | epot = -19.1125061689064 | etot = -13.2825375086633 +432000 ekin = 2.78700254672782 | erot = 3.10077153004471 | epot = -19.1703115852294 | etot = -13.2825375084569 +433000 ekin = 2.79644099946406 | erot = 3.16368547122764 | epot = -19.2426639791689 | etot = -13.2825375084772 +434000 ekin = 2.8062952810192 | erot = 3.24036053939458 | epot = -19.3291933292362 | etot = -13.2825375088224 +435000 ekin = 2.81503854863169 | erot = 3.32707633256549 | epot = -19.4246523907207 | etot = -13.2825375095236 +436000 ekin = 2.81936003428183 | erot = 3.41666372807462 | epot = -19.5185612728498 | etot = -13.2825375104934 +437000 ekin = 2.81480689571151 | erot = 3.49920681099962 | epot = -19.5965512182294 | etot = -13.2825375115182 +438000 ekin = 2.79709037800121 | erot = 3.56380823492809 | epot = -19.643436125261 | etot = -13.2825375123317 +439000 ekin = 2.76357573484572 | erot = 3.60097663047473 | epot = -19.6470898780363 | etot = -13.2825375127159 +440000 ekin = 2.71419714341371 | erot = 3.6047593537822 | epot = -19.6014940098261 | etot = -13.2825375126302 +441000 ekin = 2.65147586146338 | erot = 3.57350682801194 | epot = -19.5075202016436 | etot = -13.2825375121683 +442000 ekin = 2.57978868207942 | erot = 3.50949061111828 | epot = -19.3718168046656 | etot = -13.2825375114679 +443000 ekin = 2.50456558754104 | erot = 3.4178674196423 | epot = -19.2049705178168 | etot = -13.2825375106335 +444000 ekin = 2.43185299049922 | erot = 3.30558723792078 | epot = -19.0199777381447 | etot = -13.2825375097247 +445000 ekin = 2.36817510309063 | erot = 3.18052048207573 | epot = -18.8312330939526 | etot = -13.2825375087862 +446000 ekin = 2.32036350430527 | erot = 3.05081891044131 | epot = -18.6537199226123 | etot = -13.2825375078657 +447000 ekin = 2.29507009387958 | erot = 2.92434156859069 | epot = -18.5019491695481 | etot = -13.2825375070778 +448000 ekin = 2.29792306265903 | erot = 2.80795199471116 | epot = -18.3884125638822 | etot = -13.282537506512 +449000 ekin = 2.33256968728525 | erot = 2.7069587718453 | epot = -18.3220659653954 | etot = -13.2825375062648 +450000 ekin = 2.39980570006764 | erot = 2.6245346844449 | epot = -18.3068778909135 | etot = -13.282537506401 +451000 ekin = 2.49706752601175 | erot = 2.56128240620743 | epot = -18.3408874391531 | etot = -13.2825375069339 +452000 ekin = 2.61842576959501 | erot = 2.51510244034445 | epot = -18.4160657177213 | etot = -13.2825375077819 +453000 ekin = 2.75505822099958 | erot = 2.48156991528656 | epot = -18.5191656452411 | etot = -13.2825375089549 +454000 ekin = 2.89583245290297 | erot = 2.45420794646339 | epot = -18.6325779096657 | etot = -13.2825375102994 +455000 ekin = 3.02803920576056 | erot = 2.42568753016163 | epot = -18.736264247583 | etot = -13.2825375116608 +456000 ekin = 3.13847091959985 | erot = 2.38932191986942 | epot = -18.8103303522404 | etot = -13.2825375127711 +457000 ekin = 3.21547363215232 | erot = 2.34093725374963 | epot = -18.83894839917 | etot = -13.2825375132681 +458000 ekin = 3.2519255085167 | erot = 2.28077893487382 | epot = -18.8152419562951 | etot = -13.2825375129046 +459000 ekin = 3.24761130320326 | erot = 2.21429904484092 | epot = -18.744447859815 | etot = -13.2825375117708 +460000 ekin = 3.20922400634736 | erot = 2.15086461860742 | epot = -18.6426261352081 | etot = -13.2825375102533 +461000 ekin = 3.14796311215653 | erot = 2.10092694607039 | epot = -18.5314275670048 | etot = -13.2825375087779 +462000 ekin = 3.07634336775073 | erot = 2.07329933806439 | epot = -18.4321802134279 | etot = -13.2825375076128 +463000 ekin = 3.00570913413418 | erot = 2.07367404520667 | epot = -18.3619206861977 | etot = -13.2825375068568 +464000 ekin = 2.9448582997097 | erot = 2.10431183996111 | epot = -18.331707646191 | etot = -13.2825375065202 +465000 ekin = 2.89946798284609 | erot = 2.16425406354561 | epot = -18.3462595529816 | etot = -13.2825375065899 +466000 ekin = 2.87195252749972 | erot = 2.24955307487499 | epot = -18.4040431094255 | etot = -13.2825375070508 +467000 ekin = 2.86158324930207 | erot = 2.3533892427293 | epot = -18.4975099999046 | etot = -13.2825375078732 +468000 ekin = 2.86493243611993 | erot = 2.46640127706619 | epot = -18.6138712219846 | etot = -13.2825375087985 +469000 ekin = 2.87700241085747 | erot = 2.57824581694139 | epot = -18.7377857379035 | etot = -13.2825375101046 +470000 ekin = 2.89115454215414 | erot = 2.67606199010798 | epot = -18.8497540435902 | etot = -13.2825375113281 +471000 ekin = 2.90087699699085 | erot = 2.74765202467846 | epot = -18.9310665338721 | etot = -13.2825375122028 +472000 ekin = 2.90129360656583 | erot = 2.7844228810356 | epot = -18.9682540001117 | etot = -13.2825375125102 +473000 ekin = 2.89014262487726 | erot = 2.78350866545128 | epot = -18.9561888025163 | etot = -13.2825375121877 +474000 ekin = 2.8679845551896 | erot = 2.74843722225596 | epot = -18.8989592888163 | etot = -13.2825375113708 +475000 ekin = 2.83751222123126 | erot = 2.68789202057427 | epot = -18.8079417521389 | etot = -13.2825375103333 +476000 ekin = 2.80225697256743 | erot = 2.61311305367502 | epot = -18.6979075356038 | etot = -13.2825375093613 +477000 ekin = 2.76525060538535 | erot = 2.53510543119006 | epot = -18.5828935452222 | etot = -13.2825375086468 +478000 ekin = 2.72814283271883 | erot = 2.46266477167839 | epot = -18.4733451126463 | etot = -13.282537508249 +479000 ekin = 2.69099471858041 | erot = 2.40160392945098 | epot = -18.375136156148 | etot = -13.2825375081166 +480000 ekin = 2.6526681049776 | erot = 2.35496214915731 | epot = -18.2901677623243 | etot = -13.2825375081894 +481000 ekin = 2.611442355162 | erot = 2.32364519373677 | epot = -18.2176250571627 | etot = -13.282537508264 +482000 ekin = 2.565776730153 | erot = 2.30767778316155 | epot = -18.1559920216392 | etot = -13.2825375083247 +483000 ekin = 2.51481850308162 | erot = 2.30660853349362 | epot = -18.1039645449013 | etot = -13.2825375083261 +484000 ekin = 2.45838132863017 | erot = 2.3198450068296 | epot = -18.0607638434524 | etot = -13.2825375079926 +485000 ekin = 2.37536403481855 | erot = 2.30798475223331 | epot = -17.9658863029946 | etot = -13.2825375159427 +486000 ekin = 2.31029787369058 | erot = 2.27486987654653 | epot = -17.8677052455649 | etot = -13.2825374953278 +487000 ekin = 2.35903895728042 | erot = 2.35840823831765 | epot = -17.9999847156837 | etot = -13.2825375200856 +488000 ekin = 2.35207405535098 | erot = 2.45495770508831 | epot = -18.0895692764695 | etot = -13.2825375160302 +489000 ekin = 2.32025825397052 | erot = 2.54616767539779 | epot = -18.1489634454364 | etot = -13.2825375160681 +490000 ekin = 2.29515153869984 | erot = 2.64227715696153 | epot = -18.2199662119964 | etot = -13.282537516335 +491000 ekin = 2.27724499850078 | erot = 2.73950547060331 | epot = -18.2992879857125 | etot = -13.2825375166084 +492000 ekin = 2.26670396937252 | erot = 2.83351832936053 | epot = -18.3827598156682 | etot = -13.2825375169351 +493000 ekin = 2.26314468317306 | erot = 2.91977614251813 | epot = -18.4654583429642 | etot = -13.282537517273 +494000 ekin = 2.26577113863215 | erot = 2.99399214332928 | epot = -18.5423007995401 | etot = -13.2825375175787 +495000 ekin = 2.27355094493377 | erot = 3.05259857144223 | epot = -18.6086870341908 | etot = -13.2825375178148 +496000 ekin = 2.28538641733465 | erot = 3.09313022185941 | epot = -18.661054157153 | etot = -13.282537517959 +497000 ekin = 2.3002347482521 | erot = 3.11444072103781 | epot = -18.6972129872905 | etot = -13.2825375180006 +498000 ekin = 2.31719365941364 | erot = 3.11678508297333 | epot = -18.7165162603266 | etot = -13.2825375179397 +499000 ekin = 2.33554254163157 | erot = 3.10178716717433 | epot = -18.7198672265901 | etot = -13.2825375177842 +500000 ekin = 2.31317350075609 | erot = 3.05449093052383 | epot = -18.6502019679387 | etot = -13.2825375366588 +501000 ekin = 2.31231722963358 | erot = 3.00810318070389 | epot = -18.6029579370661 | etot = -13.2825375267286 +502000 ekin = 2.38999638954889 | erot = 2.98467042895374 | epot = -18.657204342138 | etot = -13.2825375236353 +503000 ekin = 2.41312387634462 | erot = 2.93091691360098 | epot = -18.6265783132937 | etot = -13.2825375233481 +504000 ekin = 2.43600229238282 | erot = 2.88130858484448 | epot = -18.5998484003617 | etot = -13.2825375231344 +505000 ekin = 2.45757791197103 | erot = 2.84011866669662 | epot = -18.5802341017161 | etot = -13.2825375230484 +506000 ekin = 2.47627134224707 | erot = 2.81025901810999 | epot = -18.5690678834978 | etot = -13.2825375231408 +507000 ekin = 2.48985246050729 | erot = 2.79268587937519 | epot = -18.5650758633262 | etot = -13.2825375234437 +508000 ekin = 2.49542483825231 | erot = 2.78597986942009 | epot = -18.5639422316207 | etot = -13.2825375239483 +509000 ekin = 2.48963204749862 | erot = 2.78630577999958 | epot = -18.5584753520799 | etot = -13.2825375245818 +510000 ekin = 2.46917438876006 | erot = 2.78796571286371 | epot = -18.5396776268285 | etot = -13.2825375252047 +511000 ekin = 2.43159454916956 | erot = 2.78459744700141 | epot = -18.4987295218192 | etot = -13.2825375256482 +512000 ekin = 2.37609227914812 | erot = 2.7707369794783 | epot = -18.4293667844085 | etot = -13.2825375257821 +513000 ekin = 2.30402039320529 | erot = 2.74317280239451 | epot = -18.3297307211707 | etot = -13.2825375255709 +514000 ekin = 2.21884081240883 | erot = 2.70155414867794 | epot = -18.2029324861636 | etot = -13.2825375250768 +515000 ekin = 2.12561338169144 | erot = 2.64810551844221 | epot = -18.0562564245494 | etot = -13.2825375244158 +516000 ekin = 2.0302995856451 | erot = 2.5867398599196 | epot = -17.8995769692659 | etot = -13.2825375237012 +517000 ekin = 1.93914577194817 | erot = 2.52206054313542 | epot = -17.7437438380945 | etot = -13.2825375230109 +518000 ekin = 1.85826662411615 | erot = 2.45858700715108 | epot = -17.5993911536592 | etot = -13.2825375223919 +519000 ekin = 1.79333215324367 | erot = 2.40035341708211 | epot = -17.4762230921876 | etot = -13.2825375218619 +520000 ekin = 1.74929005168975 | erot = 2.35078235676691 | epot = -17.3826099298929 | etot = -13.2825375214363 +521000 ekin = 1.73007209345073 | erot = 2.31266171840817 | epot = -17.3252713329969 | etot = -13.282537521138 +522000 ekin = 1.73822781682595 | erot = 2.2881155718937 | epot = -17.3088809097143 | etot = -13.2825375209947 +523000 ekin = 1.77456624772603 | erot = 2.2785083458307 | epot = -17.3356121145903 | etot = -13.2825375210336 +524000 ekin = 1.83790458514344 | erot = 2.28429322274723 | epot = -17.4047353291616 | etot = -13.2825375212709 +525000 ekin = 1.92500868748296 | erot = 2.30484700359195 | epot = -17.5123932127819 | etot = -13.282537521707 +526000 ekin = 2.0307578025818 | erot = 2.33833465322601 | epot = -17.651629978134 | etot = -13.2825375223262 +527000 ekin = 2.14850843905356 | erot = 2.38164040104833 | epot = -17.8126863631983 | etot = -13.2825375230964 +528000 ekin = 2.27060096649051 | erot = 2.43041424715665 | epot = -17.9835527376135 | etot = -13.2825375239663 +529000 ekin = 2.38896012863249 | erot = 2.4793138751117 | epot = -18.1508115286032 | etot = -13.282537524859 +530000 ekin = 2.49576940535655 | erot = 2.52254117021849 | epot = -18.3008481012414 | etot = -13.2825375256663 +531000 ekin = 2.58420744220974 | erot = 2.55472238426385 | epot = -18.4214673527334 | etot = -13.2825375262598 +532000 ekin = 2.64918587017627 | erot = 2.57201883162556 | epot = -18.5037422283274 | etot = -13.2825375265255 +533000 ekin = 2.68793333155572 | erot = 2.57313230810709 | epot = -18.5436031660763 | etot = -13.2825375264134 +534000 ekin = 2.70021208216117 | erot = 2.55975253147949 | epot = -18.542502139612 | etot = -13.2825375259714 +535000 ekin = 2.68802701634936 | erot = 2.53615014862128 | epot = -18.5067146903044 | etot = -13.2825375253337 +536000 ekin = 2.65489019113449 | erot = 2.50801671125187 | epot = -18.445444427055 | etot = -13.2825375246686 +537000 ekin = 2.60490332065097 | erot = 2.48102333788784 | epot = -18.3684641826523 | etot = -13.2825375241135 +538000 ekin = 2.54198784537002 | erot = 2.45965628961172 | epot = -18.2841816579271 | etot = -13.2825375229454 +539000 ekin = 2.47150013366557 | erot = 2.44756195583901 | epot = -18.2015996124771 | etot = -13.2825375229725 +540000 ekin = 2.39647534126896 | erot = 2.4452543590462 | epot = -18.1242672233716 | etot = -13.2825375230564 +541000 ekin = 2.31786635168338 | erot = 2.45130088253407 | epot = -18.0517047573377 | etot = -13.2825375231202 +542000 ekin = 2.23702678132889 | erot = 2.4642388816219 | epot = -17.983803186044 | etot = -13.2825375230932 +543000 ekin = 2.15612181951174 | erot = 2.483136674149 | epot = -17.9217960165952 | etot = -13.2825375229345 +544000 ekin = 2.07836492819822 | erot = 2.50789688708103 | epot = -17.8687993379301 | etot = -13.2825375226508 +545000 ekin = 2.00794258372951 | erot = 2.53918840886296 | epot = -17.8296685148941 | etot = -13.2825375223016 +546000 ekin = 1.94957099412975 | erot = 2.578008196098 | epot = -17.8101167122069 | etot = -13.2825375219791 +547000 ekin = 1.9077624243153 | erot = 2.62501532097517 | epot = -17.8153152670783 | etot = -13.2825375217878 +548000 ekin = 1.88600984710573 | erot = 2.67988146408135 | epot = -17.8484288329841 | etot = -13.282537521797 +549000 ekin = 1.88615242689691 | erot = 2.74090375620349 | epot = -17.909593705124 | etot = -13.2825375220236 +550000 ekin = 1.90811801080135 | erot = 2.80501593005898 | epot = -17.9956714632894 | etot = -13.282537522429 +551000 ekin = 1.95008337623402 | erot = 2.86816804419082 | epot = -18.1007889433658 | etot = -13.2825375229409 +552000 ekin = 2.00893649351174 | erot = 2.92590890426342 | epot = -18.2173829212562 | etot = -13.282537523481 +553000 ekin = 2.08084803911103 | erot = 2.97396311008449 | epot = -18.3373486731828 | etot = -13.2825375239872 +554000 ekin = 2.16178844742615 | erot = 3.00865361313796 | epot = -18.4529795849852 | etot = -13.2825375244211 +555000 ekin = 2.24792031030894 | erot = 3.02713377648476 | epot = -18.5575916115531 | etot = -13.2825375247594 +556000 ekin = 2.3358895304738 | erot = 3.02749801445229 | epot = -18.6459250699077 | etot = -13.2825375249816 +557000 ekin = 2.42273135018697 | erot = 3.00799378133903 | epot = -18.7132626568713 | etot = -13.2825375253453 +558000 ekin = 2.50467530619079 | erot = 2.96457109807151 | epot = -18.7517839296409 | etot = -13.2825375253786 +559000 ekin = 2.57989829547792 | erot = 2.89795083547094 | epot = -18.7603866561117 | etot = -13.2825375251628 +560000 ekin = 2.64819333040997 | erot = 2.8115011418383 | epot = -18.7422319969952 | etot = -13.282537524747 +561000 ekin = 2.71041014716014 | erot = 2.71050571090859 | epot = -18.7034533823107 | etot = -13.282537524242 +562000 ekin = 2.76764108184349 | erot = 2.60142670481719 | epot = -18.6516053104339 | etot = -13.2825375237732 +563000 ekin = 2.82041332178183 | erot = 2.49094539995269 | epot = -18.5938962451522 | etot = -13.2825375234177 +564000 ekin = 2.86835957176528 | erot = 2.38512022706598 | epot = -18.5360173220094 | etot = -13.2825375231781 +565000 ekin = 2.9105055625117 | erot = 2.2888699309895 | epot = -18.4819130165188 | etot = -13.2825375230176 +566000 ekin = 2.9458361953691 | erot = 2.20572382108587 | epot = -18.4340975393717 | etot = -13.2825375229167 +567000 ekin = 2.97364576057443 | erot = 2.13764971279795 | epot = -18.3938329962642 | etot = -13.2825375228919 +568000 ekin = 2.99348659092395 | erot = 2.08490808290625 | epot = -18.3609321968044 | etot = -13.2825375229742 +569000 ekin = 3.00487691648673 | erot = 2.04604350391468 | epot = -18.3334579435673 | etot = -13.2825375231659 +570000 ekin = 3.00710556183365 | erot = 2.01819764938775 | epot = -18.3078407346463 | etot = -13.2825375234249 +571000 ekin = 2.99930468668979 | erot = 1.99774357915448 | epot = -18.2795857895248 | etot = -13.2825375236806 +572000 ekin = 2.98076231240025 | erot = 1.98107714031761 | epot = -18.2443769765725 | etot = -13.2825375238547 +573000 ekin = 2.95134611356941 | erot = 1.96535938854021 | epot = -18.1992430259928 | etot = -13.2825375238832 +574000 ekin = 2.91190615159568 | erot = 1.94906161388935 | epot = -18.1435052892122 | etot = -13.2825375237272 +575000 ekin = 2.86455063786228 | erot = 1.93223482555562 | epot = -18.0793229868005 | etot = -13.2825375233826 +576000 ekin = 2.81270724058511 | erot = 1.91646454101314 | epot = -18.0117093044836 | etot = -13.2825375228853 +577000 ekin = 2.76090536133269 | erot = 1.90450382048591 | epot = -17.9479467041287 | etot = -13.2825375223101 +578000 ekin = 2.71428886863997 | erot = 1.89991544414445 | epot = -17.8967418344493 | etot = -13.2825375216648 +579000 ekin = 2.67747364116322 | erot = 1.90598531717311 | epot = -17.8659964796474 | etot = -13.2825375213111 +580000 ekin = 2.65399321105106 | erot = 1.92422800253716 | epot = -17.8607587347071 | etot = -13.2825375211188 +581000 ekin = 2.64614770794032 | erot = 1.95489680825185 | epot = -17.8835820373323 | etot = -13.2825375211401 +582000 ekin = 2.65445309241879 | erot = 1.99685469221747 | epot = -17.9338453060313 | etot = -13.2825375213951 +583000 ekin = 2.67733631615637 | erot = 2.04763712314961 | epot = -18.0075109611623 | etot = -13.2825375218563 +584000 ekin = 2.71054840612045 | erot = 2.10372916962355 | epot = -18.096815098413 | etot = -13.282537522669 +585000 ekin = 2.7473776369314 | erot = 2.16073411837509 | epot = -18.1906492786902 | etot = -13.2825375233837 +586000 ekin = 2.78137869995175 | erot = 2.21419390101714 | epot = -18.2781101249393 | etot = -13.2825375239704 +587000 ekin = 2.80697388616102 | erot = 2.26053952383221 | epot = -18.3500509343302 | etot = -13.282537524337 +588000 ekin = 2.82026432882546 | erot = 2.29760845660692 | epot = -18.4004103098989 | etot = -13.2825375244665 +589000 ekin = 2.81926713949848 | erot = 2.32471340247678 | epot = -18.4265180663829 | etot = -13.2825375244076 +590000 ekin = 2.80363912226355 | erot = 2.34232144628702 | epot = -18.4284980927864 | etot = -13.2825375242358 +591000 ekin = 2.77414618261205 | erot = 2.35158565793045 | epot = -18.4082693645578 | etot = -13.2825375240153 +592000 ekin = 2.7321416208566 | erot = 2.3539767270547 | epot = -18.3686558716927 | etot = -13.2825375237814 +593000 ekin = 2.67919893320834 | erot = 2.35111989743036 | epot = -18.3128563541844 | etot = -13.2825375235457 +594000 ekin = 2.61691997595324 | erot = 2.34478637080631 | epot = -18.2442438700672 | etot = -13.2825375233077 +595000 ekin = 2.54687226720393 | erot = 2.33692048101831 | epot = -18.1663302712882 | etot = -13.282537523066 +596000 ekin = 2.47060065869688 | erot = 2.32961421032747 | epot = -18.0827523918473 | etot = -13.2825375228229 +597000 ekin = 2.38967001339545 | erot = 2.32500896596326 | epot = -17.9972165019425 | etot = -13.2825375225838 +598000 ekin = 2.30571268105541 | erot = 2.32515834060355 | epot = -17.913408544013 | etot = -13.2825375223541 +599000 ekin = 2.22046028573514 | erot = 2.33189649117281 | epot = -17.8348942990478 | etot = -13.2825375221398 +600000 ekin = 2.13574370513921 | erot = 2.34673734055139 | epot = -17.7650185676378 | etot = -13.2825375219472 +601000 ekin = 2.05345123960456 | erot = 2.37080533027377 | epot = -17.7067940916633 | etot = -13.282537521785 +602000 ekin = 1.97544542075628 | erot = 2.40478648027266 | epot = -17.6627694226918 | etot = -13.2825375216629 +603000 ekin = 1.90345105222632 | erot = 2.44889273151597 | epot = -17.6348813053331 | etot = -13.2825375215908 +604000 ekin = 1.83893895965995 | erot = 2.50284547564257 | epot = -17.6243219568744 | etot = -13.2825375215719 +605000 ekin = 1.78304137675034 | erot = 2.56590806862715 | epot = -17.6314869669817 | etot = -13.2825375216042 +606000 ekin = 1.73651700581096 | erot = 2.63697396076247 | epot = -17.6560284882492 | etot = -13.2825375216757 +607000 ekin = 1.69978182244358 | erot = 2.71471645477294 | epot = -17.6970357989852 | etot = -13.2825375217686 +608000 ekin = 1.67299629761026 | erot = 2.79777529949349 | epot = -17.7533091189676 | etot = -13.2825375218638 +609000 ekin = 1.65617951207475 | erot = 2.88492902620219 | epot = -17.8236460602245 | etot = -13.2825375219476 +610000 ekin = 1.64931072757095 | erot = 2.97519911997342 | epot = -17.9070473695603 | etot = -13.282537522016 +611000 ekin = 1.65238727041245 | erot = 3.06785620888426 | epot = -18.0027810013707 | etot = -13.282537522074 +612000 ekin = 1.66542824850629 | erot = 3.16233835683711 | epot = -18.1103041274766 | etot = -13.2825375221332 +613000 ekin = 1.68843555876185 | erot = 3.25812385015835 | epot = -18.229096931125 | etot = -13.2825375222048 +614000 ekin = 1.72133601897789 | erot = 3.35460405549752 | epot = -18.3584775967737 | etot = -13.2825375222983 +615000 ekin = 1.7639238606995 | erot = 3.45098117154084 | epot = -18.4974425546615 | etot = -13.2825375224212 +616000 ekin = 1.81580855367603 | erot = 3.54618284196742 | epot = -18.6445289182257 | etot = -13.2825375225823 +617000 ekin = 1.87635766459386 | erot = 3.63876572276478 | epot = -18.7976609101535 | etot = -13.2825375227949 +618000 ekin = 1.94461656677602 | erot = 3.72678561689433 | epot = -18.9539397067471 | etot = -13.2825375230768 +619000 ekin = 2.01919440960516 | erot = 3.80764382999315 | epot = -19.1093757630453 | etot = -13.282537523447 +620000 ekin = 2.09812821746402 | erot = 3.87796751070656 | epot = -19.2586332520846 | etot = -13.282537523914 +621000 ekin = 2.17876896466308 | erot = 3.93362434682925 | epot = -19.3949308359561 | etot = -13.2825375244638 +622000 ekin = 2.25776112958401 | erot = 3.96997899351304 | epot = -19.5102776481477 | etot = -13.2825375250507 +623000 ekin = 2.33118920334088 | erot = 3.98244070292824 | epot = -19.5961674318684 | etot = -13.2825375255993 +624000 ekin = 2.39492361725441 | erot = 3.96722578250777 | epot = -19.6446869257843 | etot = -13.2825375260221 +625000 ekin = 2.44512221108716 | erot = 3.9221202536408 | epot = -19.6497799909757 | etot = -13.2825375262478 +626000 ekin = 2.47876984854015 | erot = 3.84697362699248 | epot = -19.6082810017757 | etot = -13.282537526243 +627000 ekin = 2.49411681806274 | erot = 3.74375083232696 | epot = -19.5204051764073 | etot = -13.2825375260176 +628000 ekin = 2.49092177732992 | erot = 3.61617309028914 | epot = -19.3896323932286 | etot = -13.2825375256095 +629000 ekin = 2.47048208798929 | erot = 3.46915451618023 | epot = -19.2221741292344 | etot = -13.2825375250648 +630000 ekin = 2.43548970076025 | erot = 3.30827690339842 | epot = -19.0263041285834 | etot = -13.2825375244248 +631000 ekin = 2.38975949010187 | erot = 3.13944249310663 | epot = -18.8117395069329 | etot = -13.2825375237244 +632000 ekin = 2.33785618710456 | erot = 2.96869689900809 | epot = -18.5890906091134 | etot = -13.2825375230008 +633000 ekin = 2.28462964554081 | erot = 2.80211551079199 | epot = -18.3692826786328 | etot = -13.2825375223 +634000 ekin = 2.2346774623099 | erot = 2.64563252181923 | epot = -18.1628475058086 | etot = -13.2825375216794 +635000 ekin = 2.15322765553028 | erot = 2.4783509433522 | epot = -17.9141161496004 | etot = -13.2825375507179 +636000 ekin = 2.045499081381 | erot = 2.31412508402215 | epot = -17.6421616868316 | etot = -13.2825375214284 +637000 ekin = 2.11104805172142 | erot = 2.29419960724925 | epot = -17.6877852051452 | etot = -13.2825375461745 +638000 ekin = 2.16990019918255 | erot = 2.26795673930499 | epot = -17.720394476478 | etot = -13.2825375379904 +639000 ekin = 2.15825321743049 | erot = 2.17815663921299 | epot = -17.618947382429 | etot = -13.2825375257855 +640000 ekin = 2.18911467639275 | erot = 2.15600946820072 | epot = -17.627661668601 | etot = -13.2825375240076 +641000 ekin = 2.26653815117271 | erot = 2.22106973659358 | epot = -17.7701454239566 | etot = -13.2825375361904 +642000 ekin = 2.31444694707114 | erot = 2.28426426133692 | epot = -17.881248736019 | etot = -13.282537527611 +643000 ekin = 2.32966846048322 | erot = 2.3262511385741 | epot = -17.9384571271816 | etot = -13.2825375281243 +644000 ekin = 2.33971908597949 | erot = 2.36941556707019 | epot = -17.9916721815437 | etot = -13.2825375284941 +645000 ekin = 2.34497836829283 | erot = 2.40804261243074 | epot = -18.0355585093822 | etot = -13.2825375286587 +646000 ekin = 2.34716147904814 | erot = 2.43809135035135 | epot = -18.0677903580053 | etot = -13.2825375286058 +647000 ekin = 2.3490135196742 | erot = 2.45765540462488 | epot = -18.0892064526769 | etot = -13.2825375283778 +648000 ekin = 2.35429037946817 | erot = 2.46814608860667 | epot = -18.1049739961949 | etot = -13.28253752812 +649000 ekin = 2.36637490458858 | erot = 2.47306901786727 | epot = -18.1219814504981 | etot = -13.2825375280423 +650000 ekin = 2.38594651005796 | erot = 2.47280388226564 | epot = -18.1412879203047 | etot = -13.2825375279811 +651000 ekin = 2.4129073237406 | erot = 2.4679750054794 | epot = -18.163419857161 | etot = -13.282537527941 +652000 ekin = 2.44657292389676 | erot = 2.45942209560756 | epot = -18.1885325474125 | etot = -13.2825375279081 +653000 ekin = 2.48591189111066 | erot = 2.44818643115487 | epot = -18.2166358501265 | etot = -13.282537527861 +654000 ekin = 2.52980786333011 | erot = 2.43558904341108 | epot = -18.2479344345246 | etot = -13.2825375277834 +655000 ekin = 2.57725720727345 | erot = 2.42329690324718 | epot = -18.2830916381947 | etot = -13.2825375276741 +656000 ekin = 2.62745567851939 | erot = 2.41329334478414 | epot = -18.3232865508506 | etot = -13.2825375275471 +657000 ekin = 2.67977157718863 | erot = 2.40771681171411 | epot = -18.3700259163334 | etot = -13.2825375274306 +658000 ekin = 2.73363379212944 | erot = 2.40858022047282 | epot = -18.4247515399622 | etot = -13.2825375273599 +659000 ekin = 2.78837854445156 | erot = 2.41741767313059 | epot = -18.4883337449508 | etot = -13.2825375273687 +660000 ekin = 2.8431453631021 | erot = 2.43497153575953 | epot = -18.5606544262937 | etot = -13.282537527432 +661000 ekin = 2.89550751705154 | erot = 2.46002725134826 | epot = -18.6380722964866 | etot = -13.2825375280868 +662000 ekin = 2.93874528639294 | erot = 2.48685588449209 | epot = -18.708138699583 | etot = -13.282537528698 +663000 ekin = 2.96871719420213 | erot = 2.51022783061785 | epot = -18.7614825540622 | etot = -13.2825375292422 +664000 ekin = 2.98246138426592 | erot = 2.52516926728115 | epot = -18.7901681811315 | etot = -13.2825375295844 +665000 ekin = 2.97884445496409 | erot = 2.52787955702933 | epot = -18.7892615416111 | etot = -13.2825375296177 +666000 ekin = 2.95920183358837 | erot = 2.5166150843606 | epot = -18.7583544472577 | etot = -13.2825375293087 +667000 ekin = 2.92742550364064 | erot = 2.49210329863614 | epot = -18.7020663309941 | etot = -13.2825375287173 +668000 ekin = 2.88934250727334 | erot = 2.45736670758744 | epot = -18.6292467428357 | etot = -13.2825375279749 +669000 ekin = 2.85155010055246 | erot = 2.41708074188009 | epot = -18.5511683696627 | etot = -13.2825375272301 +670000 ekin = 2.82014314483841 | erot = 2.37673699564913 | epot = -18.4794176670842 | etot = -13.2825375265966 +671000 ekin = 2.79977472973266 | erot = 2.34183940288387 | epot = -18.4241516588856 | etot = -13.2825375262691 +672000 ekin = 2.7929325264564 | erot = 2.3169522602719 | epot = -18.3924223127253 | etot = -13.282537525997 +673000 ekin = 2.80034442418812 | erot = 2.30554472221923 | epot = -18.3884266723436 | etot = -13.2825375259362 +674000 ekin = 2.82129825266147 | erot = 2.30955451996833 | epot = -18.4133902987243 | etot = -13.2825375260945 +675000 ekin = 2.85361934154458 | erot = 2.32878748983352 | epot = -18.4649443578395 | etot = -13.2825375264614 +676000 ekin = 2.89394925003076 | erot = 2.36084337721496 | epot = -18.5373301542345 | etot = -13.2825375269888 +677000 ekin = 2.93819888444081 | erot = 2.40146056818827 | epot = -18.6221969802158 | etot = -13.2825375275867 +678000 ekin = 2.98219881053812 | erot = 2.44527797803552 | epot = -18.7100143167158 | etot = -13.2825375281422 +679000 ekin = 3.02242735526952 | erot = 2.48684948039664 | epot = -18.7918143642177 | etot = -13.2825375285515 +680000 ekin = 3.05660821688331 | erot = 2.52163649392475 | epot = -18.860782239561 | etot = -13.282537528753 +681000 ekin = 3.08399348193173 | erot = 2.54671087872184 | epot = -18.913241889389 | etot = -13.2825375287354 +682000 ekin = 3.10527370313695 | erot = 2.56103519422108 | epot = -18.9488464258989 | etot = -13.2825375285409 +683000 ekin = 3.12217420792303 | erot = 2.5653012869435 | epot = -18.9700130231063 | etot = -13.2825375282397 +684000 ekin = 3.13689854385765 | erot = 2.56147023269689 | epot = -18.9809063044635 | etot = -13.282537527909 +685000 ekin = 3.15161752084921 | erot = 2.55220833209368 | epot = -18.9863633805374 | etot = -13.2825375275945 +686000 ekin = 3.16825656296352 | erot = 2.54047141966045 | epot = -18.9912655100342 | etot = -13.2825375274102 +687000 ekin = 3.18756268905896 | erot = 2.5286150857463 | epot = -18.9987153021306 | etot = -13.2825375273253 +688000 ekin = 3.20935294731744 | erot = 2.51834078650268 | epot = -19.010231261173 | etot = -13.2825375273529 +689000 ekin = 3.23260385768977 | erot = 2.51058529366538 | epot = -19.0257266788501 | etot = -13.2825375274949 +690000 ekin = 3.25550449418191 | erot = 2.50541094761942 | epot = -19.0434529695448 | etot = -13.2825375277435 +691000 ekin = 3.27559454465419 | erot = 2.50196131508042 | epot = -19.0600933878108 | etot = -13.2825375280762 +692000 ekin = 3.29000453531072 | erot = 2.49851988080605 | epot = -19.0710619445671 | etot = -13.2825375284504 +693000 ekin = 3.29579865375948 | erot = 2.4927397485969 | epot = -19.0710759311631 | etot = -13.2825375288067 +694000 ekin = 3.290367420064 | erot = 2.48207188558618 | epot = -19.0549768347317 | etot = -13.2825375290815 +695000 ekin = 3.27176421099226 | erot = 2.46431581834491 | epot = -19.0186175585658 | etot = -13.2825375292286 +696000 ekin = 3.23887890264527 | erot = 2.43812365839389 | epot = -18.9595400902738 | etot = -13.2825375292346 +697000 ekin = 3.19141377365438 | erot = 2.40329594557291 | epot = -18.8772472483422 | etot = -13.2825375291149 +698000 ekin = 3.12971664160265 | erot = 2.3607993405226 | epot = -18.7730535110309 | etot = -13.2825375289056 +699000 ekin = 3.05458980607575 | erot = 2.31258576051436 | epot = -18.6497130952223 | etot = -13.2825375286322 +700000 ekin = 2.96718102277338 | erot = 2.26139197222678 | epot = -18.5111105233092 | etot = -13.282537528309 +701000 ekin = 2.86896613270987 | erot = 2.21057215475942 | epot = -18.3620758154114 | etot = -13.2825375279421 +702000 ekin = 2.76178671310755 | erot = 2.16397434370647 | epot = -18.2082985843512 | etot = -13.2825375275372 +703000 ekin = 2.64787120281757 | erot = 2.12574771765488 | epot = -18.0561564514672 | etot = -13.2825375309947 +704000 ekin = 2.52933762816201 | erot = 2.08674637167894 | epot = -17.8986215285157 | etot = -13.2825375286748 +705000 ekin = 2.41679696488455 | erot = 2.0566401236899 | epot = -17.7559746148443 | etot = -13.2825375262699 +706000 ekin = 2.30501007301267 | erot = 2.06115876579317 | epot = -17.6487063632602 | etot = -13.2825375244543 +707000 ekin = 2.19269241312063 | erot = 2.11375046401179 | epot = -17.5889804017709 | etot = -13.2825375246385 +708000 ekin = 2.09960598295589 | erot = 2.19681319913428 | epot = -17.5789567090833 | etot = -13.2825375269932 +709000 ekin = 2.01320280572636 | erot = 2.28016876669421 | epot = -17.5759090978068 | etot = -13.2825375253862 +710000 ekin = 1.93302644378252 | erot = 2.3747322880584 | epot = -17.5902962577935 | etot = -13.2825375259526 +711000 ekin = 1.85957279021245 | erot = 2.47358324949964 | epot = -17.6156935663468 | etot = -13.2825375266347 +712000 ekin = 1.79282630225992 | erot = 2.56690430163368 | epot = -17.6422681311821 | etot = -13.2825375272885 +713000 ekin = 1.73341814837551 | erot = 2.64462400363359 | epot = -17.660579679756 | etot = -13.2825375277469 +714000 ekin = 1.68328438218602 | erot = 2.6981736471422 | epot = -17.6639955572078 | etot = -13.2825375278795 +715000 ekin = 1.64594117620278 | erot = 2.72207244137003 | epot = -17.6505511452259 | etot = -13.2825375276531 +716000 ekin = 1.62610172677928 | erot = 2.71479815184846 | epot = -17.6234374057783 | etot = -13.2825375271506 +717000 ekin = 1.62864489608611 | erot = 2.67867233654835 | epot = -17.5898547591674 | etot = -13.2825375265329 +718000 ekin = 1.65730138294327 | erot = 2.6189183930066 | epot = -17.5587573019149 | etot = -13.282537525965 +719000 ekin = 1.71360335043978 | erot = 2.54235654261391 | epot = -17.5384974186061 | etot = -13.2825375255524 +720000 ekin = 1.79650653895858 | erot = 2.45621436721656 | epot = -17.5352584314959 | etot = -13.2825375253208 +721000 ekin = 1.90273489837533 | erot = 2.36731439674759 | epot = -17.5525868203611 | etot = -13.2825375252382 +722000 ekin = 2.02756635859999 | erot = 2.28163864623686 | epot = -17.5917425300939 | etot = -13.2825375252571 +723000 ekin = 2.16566245404416 | erot = 2.20411346317412 | epot = -17.6523134425647 | etot = -13.2825375253464 +724000 ekin = 2.31164907954197 | erot = 2.13844446421075 | epot = -17.7326310692571 | etot = -13.2825375255043 +725000 ekin = 2.46036017261476 | erot = 2.0869120442021 | epot = -17.8298097425667 | etot = -13.2825375257498 +726000 ekin = 2.6068349632846 | erot = 2.05013619410202 | epot = -17.9395086834918 | etot = -13.2825375261052 +727000 ekin = 2.74622028370769 | erot = 2.02690424048558 | epot = -18.0556620507673 | etot = -13.2825375265741 +728000 ekin = 2.87374866232265 | erot = 2.01419303060157 | epot = -18.1704792200511 | etot = -13.2825375271269 +729000 ekin = 2.98490085153144 | erot = 2.00751009684072 | epot = -18.2749484760646 | etot = -13.2825375276924 +730000 ekin = 3.07576690645469 | erot = 2.00160558057494 | epot = -18.3599100152017 | etot = -13.2825375281721 +731000 ekin = 3.14351022556136 | erot = 1.99146923005515 | epot = -18.4175169840844 | etot = -13.2825375284679 +732000 ekin = 3.18676307270908 | erot = 1.9733775068131 | epot = -18.4426781080378 | etot = -13.2825375285156 +733000 ekin = 3.20579220143817 | erot = 1.94568706577985 | epot = -18.4340167955229 | etot = -13.2825375283049 +734000 ekin = 3.20238921808403 | erot = 1.9091725140226 | epot = -18.3940992599778 | etot = -13.2825375278711 +735000 ekin = 3.17951096478395 | erot = 1.86680153214189 | epot = -18.3288500242332 | etot = -13.2825375273073 +736000 ekin = 3.1407386539016 | erot = 1.82300587571906 | epot = -18.2462820563141 | etot = -13.2825375266935 +737000 ekin = 3.08984658439833 | erot = 1.78292392999538 | epot = -18.1553080405002 | etot = -13.2825375261065 +738000 ekin = 3.03043228105068 | erot = 1.7516193492114 | epot = -18.0645891558627 | etot = -13.2825375256006 +739000 ekin = 2.96566842761532 | erot = 1.73346651074128 | epot = -17.9816724635652 | etot = -13.2825375252086 +740000 ekin = 2.89817088990248 | erot = 1.73175552827542 | epot = -17.9124639431193 | etot = -13.2825375249414 +741000 ekin = 2.82995232215527 | erot = 1.74850528578322 | epot = -17.8609951327411 | etot = -13.2825375248026 +742000 ekin = 2.76247533975977 | erot = 1.78434362324901 | epot = -17.8293564878077 | etot = -13.2825375247989 +743000 ekin = 2.69668176522496 | erot = 1.83847103615502 | epot = -17.8176903262763 | etot = -13.2825375248963 +744000 ekin = 2.63311444617166 | erot = 1.90875045497562 | epot = -17.8244024262527 | etot = -13.2825375251054 +745000 ekin = 2.57196493518836 | erot = 1.99171779916653 | epot = -17.8462202597747 | etot = -13.2825375254198 +746000 ekin = 2.5131159615418 | erot = 2.08264215541026 | epot = -17.8782956427778 | etot = -13.2825375258257 +747000 ekin = 2.4562102402775 | erot = 2.17571767167211 | epot = -17.9144654382424 | etot = -13.2825375262928 +748000 ekin = 2.4007641204688 | erot = 2.2644524277425 | epot = -17.9477540749797 | etot = -13.2825375267684 +749000 ekin = 2.34635697391007 | erot = 2.34231237519854 | epot = -17.9712068762851 | etot = -13.2825375271765 +750000 ekin = 2.29290375451717 | erot = 2.40359513791455 | epot = -17.979036419863 | etot = -13.2825375274312 +751000 ekin = 2.24097207238015 | erot = 2.44437862762129 | epot = -17.9678882274625 | etot = -13.2825375274611 +752000 ekin = 2.19206377657606 | erot = 2.46328788077229 | epot = -17.937889184575 | etot = -13.2825375272267 +753000 ekin = 2.0191073671841 | erot = 2.37844688220293 | epot = -17.6800917192494 | etot = -13.2825374698623 +754000 ekin = 2.03397419691681 | erot = 2.38379927449377 | epot = -17.7003109683856 | etot = -13.282537496975 +755000 ekin = 2.10287082567493 | erot = 2.42269050483285 | epot = -17.8080987746467 | etot = -13.2825374441389 +756000 ekin = 2.09556625439565 | erot = 2.405750962181 | epot = -17.7838546600866 | etot = -13.2825374435099 +757000 ekin = 2.11013463581362 | erot = 2.39174642164209 | epot = -17.7844185004694 | etot = -13.2825374430137 +758000 ekin = 2.14991880579705 | erot = 2.38537981437436 | epot = -17.8178360628955 | etot = -13.2825374427241 +759000 ekin = 2.21691275063063 | erot = 2.38948785825167 | epot = -17.8889380515667 | etot = -13.2825374426844 +760000 ekin = 2.31141054860375 | erot = 2.40468264900161 | epot = -17.9986306405271 | etot = -13.2825374429218 +761000 ekin = 2.4317547235321 | erot = 2.42917556854271 | epot = -18.14346773552 | etot = -13.2825374434452 +762000 ekin = 2.57423243233675 | erot = 2.45878794777349 | epot = -18.3155578243444 | etot = -13.2825374442342 +763000 ekin = 2.73317609318437 | erot = 2.48721280711223 | epot = -18.5029263455259 | etot = -13.2825374452293 +764000 ekin = 2.90131643265847 | erot = 2.50663479921391 | epot = -18.6904886781953 | etot = -13.2825374463229 +765000 ekin = 3.07040159501002 | erot = 2.50879317398454 | epot = -18.8617322163581 | etot = -13.2825374473636 +766000 ekin = 3.23203070978082 | erot = 2.48644536574614 | epot = -19.0010135237083 | etot = -13.2825374481813 +767000 ekin = 3.37856609433327 | erot = 2.43498274045147 | epot = -19.096086283418 | etot = -13.2825374486333 +768000 ekin = 3.50392633253189 | erot = 2.35374465438907 | epot = -19.14020843557 | etot = -13.282537448649 +769000 ekin = 3.60408079934929 | erot = 2.2465665844398 | epot = -19.1331848320412 | etot = -13.2825374482521 +770000 ekin = 3.67731902040089 | erot = 2.12129310034524 | epot = -19.0811495682864 | etot = -13.2825374475402 +771000 ekin = 3.7250046645363 | erot = 1.98803923032005 | epot = -18.9955813415612 | etot = -13.2825374467049 +772000 ekin = 3.73784328843035 | erot = 1.84847100678562 | epot = -18.8688517433746 | etot = -13.2825374481586 +773000 ekin = 3.73518377757204 | erot = 1.74399251359463 | epot = -18.7617137365844 | etot = -13.2825374454177 +774000 ekin = 3.73326270308357 | erot = 1.69319142531066 | epot = -18.7089915825401 | etot = -13.2825374541459 +775000 ekin = 3.70600760956875 | erot = 1.65662399761182 | epot = -18.6451690552018 | etot = -13.2825374480212 +776000 ekin = 3.66620955944038 | erot = 1.65229490513874 | epot = -18.6010419124108 | etot = -13.2825374478317 +777000 ekin = 3.6164959066655 | erot = 1.68124406400525 | epot = -18.5802774185067 | etot = -13.2825374478359 +778000 ekin = 3.5589217195722 | erot = 1.74156460645431 | epot = -18.5830237740648 | etot = -13.2825374480383 +779000 ekin = 3.49505249793887 | erot = 1.82861083484593 | epot = -18.6062007816394 | etot = -13.2825374488546 +780000 ekin = 3.4260605289351 | erot = 1.93200454544541 | epot = -18.6406025240164 | etot = -13.2825374496359 +781000 ekin = 3.35141348649702 | erot = 2.04005284529073 | epot = -18.6740037822594 | etot = -13.2825374504716 +782000 ekin = 3.27002343600189 | erot = 2.14152553689654 | epot = -18.6940864240875 | etot = -13.2825374511891 +783000 ekin = 3.18141085606315 | erot = 2.22636120778713 | epot = -18.6903095154617 | etot = -13.2825374516114 +784000 ekin = 3.08656488448361 | erot = 2.28735807323151 | epot = -18.6564604093344 | etot = -13.2825374516193 +785000 ekin = 2.98843913984933 | erot = 2.32136711553602 | epot = -18.592343706592 | etot = -13.2825374512067 +786000 ekin = 2.89178850735618 | erot = 2.32954149828313 | epot = -18.5038674561269 | etot = -13.2825374504876 +787000 ekin = 2.80233070714568 | erot = 2.31656731743012 | epot = -18.4014354742217 | etot = -13.2825374496459 +788000 ekin = 2.72556137455006 | erot = 2.28924565768276 | epot = -18.2973444810906 | etot = -13.2825374488578 +789000 ekin = 2.66569850120894 | erot = 2.25498711353627 | epot = -18.2032230629877 | etot = -13.2825374482425 +790000 ekin = 2.62507547495403 | erot = 2.22062577794997 | epot = -18.1282387007584 | etot = -13.2825374478544 +791000 ekin = 2.60400664845757 | erot = 2.19166523695208 | epot = -18.0782093331145 | etot = -13.2825374477048 +792000 ekin = 2.60095165826993 | erot = 2.17186849883267 | epot = -18.0553576048892 | etot = -13.2825374477866 +793000 ekin = 2.61278727136947 | erot = 2.1630579475058 | epot = -18.0583826669628 | etot = -13.2825374480875 +794000 ekin = 2.63509078750899 | erot = 2.16503786010594 | epot = -18.0826660962031 | etot = -13.2825374485882 +795000 ekin = 2.66245645496094 | erot = 2.17562900151097 | epot = -18.1206229057215 | etot = -13.2825374492496 +796000 ekin = 2.68895951797515 | erot = 2.19088748039119 | epot = -18.1623844483558 | etot = -13.2825374499895 +797000 ekin = 2.70892452636473 | erot = 2.20564060882902 | epot = -18.197102585859 | etot = -13.2825374506652 +798000 ekin = 2.7187387406754 | erot = 2.21455364300775 | epot = -18.2158298332747 | etot = -13.2825374495916 +799000 ekin = 2.70000300099405 | erot = 2.21050545408876 | epot = -18.193045904985 | etot = -13.2825374499022 +800000 ekin = 2.65392049001821 | erot = 2.17300546938151 | epot = -18.109463378289 | etot = -13.2825374188892 +801000 ekin = 2.82505345096871 | erot = 2.13616134701489 | epot = -18.2437522525054 | etot = -13.2825374545218 +802000 ekin = 2.90470228802172 | erot = 2.10953657449614 | epot = -18.2967762799053 | etot = -13.2825374173874 +803000 ekin = 2.9677525986453 | erot = 2.08137573444383 | epot = -18.3316657512964 | etot = -13.2825374182072 +804000 ekin = 3.01419864036155 | erot = 2.05336319939514 | epot = -18.3500992581057 | etot = -13.282537418349 +805000 ekin = 3.03950260682403 | erot = 2.02738087474037 | epot = -18.3494208999164 | etot = -13.282537418352 +806000 ekin = 3.04147612212525 | erot = 2.00524180108709 | epot = -18.3292553414124 | etot = -13.2825374182001 +807000 ekin = 3.02009152418646 | erot = 1.98876425940777 | epot = -18.2913932015099 | etot = -13.2825374179157 +808000 ekin = 2.97716861905469 | erot = 1.9797928070483 | epot = -18.2394988436566 | etot = -13.2825374175536 +809000 ekin = 2.91576405317411 | erot = 1.98007542202132 | epot = -18.1783768923745 | etot = -13.282537417179 +810000 ekin = 2.83951999241211 | erot = 1.9910201414007 | epot = -18.1130775506578 | etot = -13.282537416845 +811000 ekin = 2.75216924413256 | erot = 2.01344070631007 | epot = -18.0481473670229 | etot = -13.2825374165802 +812000 ekin = 2.65727213949033 | erot = 2.04739495870437 | epot = -17.9872045145838 | etot = -13.2825374163891 +813000 ekin = 2.55815480063288 | erot = 2.0921579466292 | epot = -17.9328501635216 | etot = -13.2825374162596 +814000 ekin = 2.45796623947603 | erot = 2.14630993528002 | epot = -17.8868135909302 | etot = -13.2825374161741 +815000 ekin = 2.35976627429823 | erot = 2.20788718833984 | epot = -17.8501908787554 | etot = -13.2825374161174 +816000 ekin = 2.26657575180629 | erot = 2.27454135561794 | epot = -17.8236545235058 | etot = -13.2825374160815 +817000 ekin = 2.18134946662811 | erot = 2.34367133400565 | epot = -17.807558216702 | etot = -13.2825374160682 +818000 ekin = 2.10686415591836 | erot = 2.41251844102779 | epot = -17.8019200130316 | etot = -13.2825374160855 +819000 ekin = 2.04554497258418 | erot = 2.47824070162555 | epot = -17.806323090351 | etot = -13.2825374161413 +820000 ekin = 1.99927680295696 | erot = 2.53799486378974 | epot = -17.8198090829855 | etot = -13.2825374162388 +821000 ekin = 1.9692530805303 | erot = 2.58905270210877 | epot = -17.8408431990125 | etot = -13.2825374163734 +822000 ekin = 1.95590272174924 | erot = 2.62895986938386 | epot = -17.8674000076635 | etot = -13.2825374165304 +823000 ekin = 1.95890926788755 | erot = 2.6557286058008 | epot = -17.8971752903778 | etot = -13.2825374166894 +824000 ekin = 1.97731046162633 | erot = 2.66804286128345 | epot = -17.9278907397372 | etot = -13.2825374168275 +825000 ekin = 2.00964945342457 | erot = 2.66544750451175 | epot = -17.9576343748594 | etot = -13.2825374169231 +826000 ekin = 2.05414423139186 | erot = 2.64849047550104 | epot = -17.985172123854 | etot = -13.2825374169611 +827000 ekin = 2.10884212199665 | erot = 2.61877894485958 | epot = -18.0101584837945 | etot = -13.2825374169382 +828000 ekin = 2.1717293569375 | erot = 2.57890618314315 | epot = -18.0331729569469 | etot = -13.2825374168662 +829000 ekin = 2.24077304847179 | erot = 2.53221651091816 | epot = -18.0555269761626 | etot = -13.2825374167726 +830000 ekin = 2.31389012743404 | erot = 2.4824115756111 | epot = -18.0788391197418 | etot = -13.2825374166967 +831000 ekin = 2.38886546542343 | erot = 2.43305573494131 | epot = -18.1044586170416 | etot = -13.2825374166768 +832000 ekin = 2.4632691578231 | erot = 2.3870870487244 | epot = -18.1328936232866 | etot = -13.2825374167391 +833000 ekin = 2.5344365632194 | erot = 2.34645691813147 | epot = -18.1634308982373 | etot = -13.2825374168864 +834000 ekin = 2.59956439019907 | erot = 2.31199374777391 | epot = -18.1940955550686 | etot = -13.2825374170956 +835000 ekin = 2.65594315943653 | erot = 2.28352232821168 | epot = -18.2220029049695 | etot = -13.2825374173213 +836000 ekin = 2.70130042683167 | erot = 2.26019210697788 | epot = -18.244029951319 | etot = -13.2825374175095 +837000 ekin = 2.73418787962871 | erot = 2.24090836893314 | epot = -18.2576336661722 | etot = -13.2825374176104 +838000 ekin = 2.75431729342696 | erot = 2.22474076288568 | epot = -18.2615954739057 | etot = -13.2825374175931 +839000 ekin = 2.76274241629131 | erot = 2.21121141093012 | epot = -18.256491244675 | etot = -13.2825374174536 +840000 ekin = 2.76179432989972 | erot = 2.20041723303662 | epot = -18.2447489801545 | etot = -13.2825374172182 +841000 ekin = 2.75470877518085 | erot = 2.19297958495076 | epot = -18.2302257770756 | etot = -13.2825374169439 +842000 ekin = 2.74495192528053 | erot = 2.18982916449433 | epot = -18.2173185064846 | etot = -13.2825374167098 +843000 ekin = 2.73536701846579 | erot = 2.19185320024881 | epot = -18.2097576353086 | etot = -13.282537416594 +844000 ekin = 2.72739699349177 | erot = 2.1994851694244 | epot = -18.2094195795621 | etot = -13.2825374166459 +845000 ekin = 2.7206968024524 | erot = 2.21238342751528 | epot = -18.2156176468218 | etot = -13.2825374168541 +846000 ekin = 2.71335246036253 | erot = 2.22935500856137 | epot = -18.2252448860709 | etot = -13.282537417147 +847000 ekin = 2.70267547916117 | erot = 2.24859000373239 | epot = -18.2338029003123 | etot = -13.2825374174188 +848000 ekin = 2.68627675195779 | erot = 2.26812231144288 | epot = -18.236936480973 | etot = -13.2825374175723 +849000 ekin = 2.66300406671244 | erot = 2.2863229263121 | epot = -18.2318644105805 | etot = -13.282537417556 +850000 ekin = 2.63341305523148 | erot = 2.30223029747857 | epot = -18.2181807700874 | etot = -13.2825374173774 +851000 ekin = 2.59966043365591 | erot = 2.3156167587262 | epot = -18.1978146094748 | etot = -13.2825374170927 +852000 ekin = 2.56493307993571 | erot = 2.32681510713484 | epot = -18.1742856038479 | etot = -13.2825374167774 +853000 ekin = 2.53268459155754 | erot = 2.33642702138572 | epot = -18.1516490294471 | etot = -13.2825374165038 +854000 ekin = 2.50591352797944 | erot = 2.34503055123976 | epot = -18.1334814955374 | etot = -13.2825374163182 +855000 ekin = 2.4866740476675 | erot = 2.35297873120409 | epot = -18.1221901951049 | etot = -13.2825374162333 +856000 ekin = 2.47592780860343 | erot = 2.36034202539965 | epot = -18.1188072502362 | etot = -13.2825374162331 +857000 ekin = 2.47367803510516 | erot = 2.36697109794411 | epot = -18.1231865493438 | etot = -13.2825374162946 +858000 ekin = 2.47922391681366 | erot = 2.37260088210265 | epot = -18.1343622152926 | etot = -13.2825374163763 +859000 ekin = 2.49150776870147 | erot = 2.37701215984104 | epot = -18.1510573449986 | etot = -13.282537416456 +860000 ekin = 2.50937686784747 | erot = 2.38013993594023 | epot = -18.1720542203101 | etot = -13.2825374165224 +861000 ekin = 2.53170635996116 | erot = 2.38211817150425 | epot = -18.1963619480387 | etot = -13.2825374165732 +862000 ekin = 2.55742566626407 | erot = 2.38328933264109 | epot = -18.2232524155165 | etot = -13.2825374166114 +863000 ekin = 2.58549483187838 | erot = 2.38419488482973 | epot = -18.252227133347 | etot = -13.2825374166389 +864000 ekin = 2.61488041066499 | erot = 2.38555368834993 | epot = -18.2829715156728 | etot = -13.2825374166579 +865000 ekin = 2.64455846347095 | erot = 2.38821849192421 | epot = -18.3153143720654 | etot = -13.2825374166702 +866000 ekin = 2.67354800424437 | erot = 2.39309523344314 | epot = -18.3491806543665 | etot = -13.282537416679 +867000 ekin = 2.70096216988177 | erot = 2.40101926554071 | epot = -18.3845188521138 | etot = -13.2825374166913 +868000 ekin = 2.72584498338572 | erot = 2.41260829074957 | epot = -18.420990690944 | etot = -13.2825374168087 +869000 ekin = 2.74685098606623 | erot = 2.42808376653873 | epot = -18.4574721694777 | etot = -13.2825374168728 +870000 ekin = 2.76334516398283 | erot = 2.44707202879413 | epot = -18.4929546097441 | etot = -13.2825374169672 +871000 ekin = 2.77488977710316 | erot = 2.46856883163597 | epot = -18.5259960258323 | etot = -13.2825374170932 +872000 ekin = 2.7811573123189 | erot = 2.49101078851438 | epot = -18.5547055180778 | etot = -13.2825374172445 +873000 ekin = 2.78190152502928 | erot = 2.51241399879738 | epot = -18.5768529412309 | etot = -13.2825374174043 +874000 ekin = 2.77696693725528 | erot = 2.53063897161364 | epot = -18.5901433264131 | etot = -13.2825374175441 +875000 ekin = 2.76636320213146 | erot = 2.54374754436265 | epot = -18.5926481641224 | etot = -13.2825374176283 +876000 ekin = 2.7504069828229 | erot = 2.55039472310231 | epot = -18.5833391235459 | etot = -13.2825374176207 +877000 ekin = 2.72989722810813 | erot = 2.55017286557422 | epot = -18.5626075111784 | etot = -13.2825374174961 +878000 ekin = 2.70625700294355 | erot = 2.54382115071376 | epot = -18.5326155709077 | etot = -13.2825374172503 +879000 ekin = 2.68156506653427 | erot = 2.5332421351554 | epot = -18.4973446185932 | etot = -13.2825374169036 +880000 ekin = 2.65843100554442 | erot = 2.52132216836891 | epot = -18.4622905904093 | etot = -13.282537416496 +881000 ekin = 2.63972432922979 | erot = 2.51160592366972 | epot = -18.4338676689779 | etot = -13.2825374160784 +882000 ekin = 2.62822235403347 | erot = 2.50790034454678 | epot = -18.4186601142802 | etot = -13.2825374157 +883000 ekin = 2.62626662137136 | erot = 2.51387422299541 | epot = -18.4226782597687 | etot = -13.2825374154019 +884000 ekin = 2.63550251772652 | erot = 2.53269090787765 | epot = -18.4507308408175 | etot = -13.2825374152133 +885000 ekin = 2.65673814855014 | erot = 2.56668643457077 | epot = -18.5059619982733 | etot = -13.2825374151524 +886000 ekin = 2.68991717237218 | erot = 2.61709354768266 | epot = -18.5895481352837 | etot = -13.2825374152289 +887000 ekin = 2.734175532827 | erot = 2.68381522130244 | epot = -18.700528169575 | etot = -13.2825374154455 +888000 ekin = 2.78795008719356 | erot = 2.76526591136903 | epot = -18.8357534143588 | etot = -13.2825374157962 +889000 ekin = 2.8491201813508 | erot = 2.85831710930318 | epot = -18.989974706918 | etot = -13.282537416264 +890000 ekin = 2.91517691868807 | erot = 2.95839462643955 | epot = -19.1561089619448 | etot = -13.2825374168172 +891000 ekin = 2.98341767192295 | erot = 3.0597676506775 | epot = -19.3257227400102 | etot = -13.2825374174098 +892000 ekin = 3.05115351644501 | erot = 3.15603968258129 | epot = -19.4897306170114 | etot = -13.2825374179851 +893000 ekin = 3.11590367361418 | erot = 3.24080526805507 | epot = -19.6392463601538 | etot = -13.2825374184846 +894000 ekin = 3.17554453075818 | erot = 3.30838805788589 | epot = -19.7664700075009 | etot = -13.2825374188568 +895000 ekin = 3.22839008561766 | erot = 3.35454380060236 | epot = -19.8654713052867 | etot = -13.2825374190666 +896000 ekin = 3.27319975165836 | erot = 3.37700709394957 | epot = -19.9327442647079 | etot = -13.2825374191 +897000 ekin = 3.30912548499472 | erot = 3.37578332995761 | epot = -19.9674462339186 | etot = -13.2825374189663 +898000 ekin = 3.33561719415195 | erot = 3.35313099566656 | epot = -19.9712856085154 | etot = -13.2825374186968 +899000 ekin = 3.3523031028265 | erot = 3.31323476596136 | epot = -19.9480752871285 | etot = -13.2825374183407 +900000 ekin = 3.35886034531518 | erot = 3.26162723064569 | epot = -19.9030249939161 | etot = -13.2825374179552 +901000 ekin = 3.35489762759567 | erot = 3.2044644832284 | epot = -19.8418995284194 | etot = -13.2825374175953 +902000 ekin = 3.33988398839342 | erot = 3.14778460407791 | epot = -19.7702060097741 | etot = -13.2825374173028 +903000 ekin = 3.31316641909532 | erot = 3.09687096103035 | epot = -19.6925747972223 | etot = -13.2825374170966 +904000 ekin = 3.27411465419852 | erot = 3.05580881217869 | epot = -19.6124608833472 | etot = -13.2825374169699 +905000 ekin = 3.22240761869358 | erot = 3.02727711490202 | epot = -19.5322221504879 | etot = -13.2825374168923 +906000 ekin = 3.15843123363071 | erot = 3.01257047164431 | epot = -19.4535391220934 | etot = -13.2825374168184 +907000 ekin = 3.08369713046712 | erot = 3.01180553644323 | epot = -19.3780400836148 | etot = -13.2825374167044 +908000 ekin = 3.00113487352882 | erot = 3.02423547646297 | epot = -19.3079077665171 | etot = -13.2825374165253 +909000 ekin = 2.91509126964 | erot = 3.04858097597399 | epot = -19.246209661904 | etot = -13.28253741629 +910000 ekin = 2.83091809249006 | erot = 3.08328866196603 | epot = -19.1967441705011 | etot = -13.282537416045 +911000 ekin = 2.75416042802549 | erot = 3.12665661766781 | epot = -19.1633544615573 | etot = -13.282537415864 +912000 ekin = 2.68982240197673 | erot = 3.17670303509253 | epot = -19.1490628528293 | etot = -13.2825374157601 +913000 ekin = 2.64026279480142 | erot = 3.23106967171228 | epot = -19.1538698824696 | etot = -13.2825374159559 +914000 ekin = 2.60494541586834 | erot = 3.28757760350067 | epot = -19.1750604355173 | etot = -13.2825374161483 +915000 ekin = 2.58331294380949 | erot = 3.34356245576663 | epot = -19.2094128163232 | etot = -13.282537416747 +916000 ekin = 2.572225278094 | erot = 3.39542630003117 | epot = -19.250188995406 | etot = -13.2825374172809 +917000 ekin = 2.56717380000648 | erot = 3.43991413165374 | epot = -19.2896253494389 | etot = -13.2825374177786 +918000 ekin = 2.56366862414259 | erot = 3.47431911369141 | epot = -19.3205251559853 | etot = -13.2825374181513 +919000 ekin = 2.55808580528835 | erot = 3.4968825160616 | epot = -19.337505739687 | etot = -13.2825374183371 +920000 ekin = 2.54828083604877 | erot = 3.50706786620944 | epot = -19.3378861205732 | etot = -13.2825374183149 +921000 ekin = 2.5338583783986 | erot = 3.5055796155901 | epot = -19.3219754120972 | etot = -13.2825374181085 +922000 ekin = 2.516060534879 | erot = 3.49409623125511 | epot = -19.2926941839177 | etot = -13.2825374177836 +923000 ekin = 2.49728909023619 | erot = 3.47476611514256 | epot = -19.2545926228132 | etot = -13.2825374174344 +924000 ekin = 2.48035717414061 | erot = 3.44958564359935 | epot = -19.2124802348989 | etot = -13.282537417159 +925000 ekin = 2.46765713433988 | erot = 3.41982437245358 | epot = -19.1700189238237 | etot = -13.2825374170303 +926000 ekin = 2.46048446299621 | erot = 3.38566546870185 | epot = -19.1286873487718 | etot = -13.2825374170737 +927000 ekin = 2.45872404418899 | erot = 3.34617863044022 | epot = -19.0874400918875 | etot = -13.2825374172583 +928000 ekin = 2.46097855235184 | erot = 3.29964380866974 | epot = -19.043159778532 | etot = -13.2825374175104 +929000 ekin = 2.46505358100394 | erot = 3.24413140303551 | epot = -18.99172240178 | etot = -13.2825374177406 +930000 ekin = 2.46859437790869 | erot = 3.17816487222183 | epot = -18.9292966680023 | etot = -13.2825374178718 +931000 ekin = 2.46965047248253 | erot = 3.10127887163483 | epot = -18.8534667619775 | etot = -13.2825374178601 +932000 ekin = 2.46701732520898 | erot = 3.01434779059203 | epot = -18.7639025334928 | etot = -13.2825374176918 +933000 ekin = 2.46031519086868 | erot = 2.91973998893973 | epot = -18.662592597222 | etot = -13.2825374174136 +934000 ekin = 2.44985996507097 | erot = 2.82081794907183 | epot = -18.5532153312021 | etot = -13.2825374170593 +935000 ekin = 2.43642057973712 | erot = 2.72162862891861 | epot = -18.4405866253331 | etot = -13.2825374166773 +936000 ekin = 2.42095423648383 | erot = 2.62651830339036 | epot = -18.3300099561839 | etot = -13.2825374163097 +937000 ekin = 2.40438434874151 | erot = 2.53973621394318 | epot = -18.2266579786711 | etot = -13.2825374159864 +938000 ekin = 2.38744919883856 | erot = 2.46512923461683 | epot = -18.1351158491807 | etot = -13.2825374157253 +939000 ekin = 2.37062067030574 | erot = 2.40593643917341 | epot = -18.0590945250148 | etot = -13.2825374155357 +940000 ekin = 2.35407564413747 | erot = 2.36465978775718 | epot = -18.0012728473171 | etot = -13.2825374154225 +941000 ekin = 2.33770002379755 | erot = 2.34297759096208 | epot = -17.9632150301481 | etot = -13.2825374153884 +942000 ekin = 2.32111004775224 | erot = 2.34167204163274 | epot = -17.9453195048215 | etot = -13.2825374154365 +943000 ekin = 2.30368578996793 | erot = 2.36056240830405 | epot = -17.9467856138391 | etot = -13.2825374155671 +944000 ekin = 2.28462216232314 | erot = 2.39846175787113 | epot = -17.9656213359689 | etot = -13.2825374157746 +945000 ekin = 2.26300913007938 | erot = 2.45319770726134 | epot = -17.9987442533843 | etot = -13.2825374160436 +946000 ekin = 2.23795189170117 | erot = 2.52174524353285 | epot = -18.0422345515794 | etot = -13.2825374163454 +947000 ekin = 2.20873145116087 | erot = 2.60050188059525 | epot = -18.091770748396 | etot = -13.2825374166398 +948000 ekin = 2.17498954714479 | erot = 2.685690959925 | epot = -18.1432179239527 | etot = -13.2825374168829 +949000 ekin = 2.13690579554511 | erot = 2.77382147697832 | epot = -18.1932646895605 | etot = -13.2825374170371 +950000 ekin = 2.09532426593736 | erot = 2.86208909954954 | epot = -18.23995078257 | etot = -13.2825374170831 +951000 ekin = 2.05179335117992 | erot = 2.94860198603871 | epot = -18.2829327542442 | etot = -13.2825374170256 +952000 ekin = 2.00850116862718 | erot = 3.03236285097458 | epot = -18.3234014364934 | etot = -13.2825374168917 +953000 ekin = 1.96811370669122 | erot = 3.11301524857533 | epot = -18.3636663719922 | etot = -13.2825374167257 +954000 ekin = 1.93354422355624 | erot = 3.19043207917699 | epot = -18.4065137193093 | etot = -13.2825374165761 +955000 ekin = 1.907692996046 | erot = 3.26426019428037 | epot = -18.4544906068132 | etot = -13.2825374164868 +956000 ekin = 1.89319483896647 | erot = 3.33353105128001 | epot = -18.5092633067365 | etot = -13.28253741649 +957000 ekin = 1.89220136882553 | erot = 3.39641763089531 | epot = -18.5711564163223 | etot = -13.2825374166015 +958000 ekin = 1.90621184477869 | erot = 3.45018116396587 | epot = -18.6389304255644 | etot = -13.2825374168199 +959000 ekin = 1.93595602669004 | erot = 3.49131884076761 | epot = -18.7098122845856 | etot = -13.2825374171279 +960000 ekin = 1.98132739841468 | erot = 3.51589596637559 | epot = -18.7797607822856 | etot = -13.2825374174953 +961000 ekin = 2.04135467368814 | erot = 3.5202262282781 | epot = -18.8441183198727 | etot = -13.2825374179065 +962000 ekin = 2.11395441204344 | erot = 3.50134462359753 | epot = -18.8978364539492 | etot = -13.2825374183082 +963000 ekin = 2.19624676723989 | erot = 3.45688460115197 | epot = -18.9356687870206 | etot = -13.2825374186287 +964000 ekin = 2.28502253674575 | erot = 3.38607259828084 | epot = -18.9536325538576 | etot = -13.282537418831 +965000 ekin = 2.37703902148585 | erot = 3.29004867798671 | epot = -18.9496251180009 | etot = -13.2825374185283 +966000 ekin = 2.47063968385215 | erot = 3.17235139654337 | epot = -18.9255284988459 | etot = -13.2825374184504 +967000 ekin = 2.56372995555254 | erot = 3.03797961239301 | epot = -18.8842469861485 | etot = -13.2825374182029 +968000 ekin = 2.65424152965125 | erot = 2.89333165879526 | epot = -18.83011060625 | etot = -13.2825374178035 +969000 ekin = 2.74102205813625 | erot = 2.74597895036798 | epot = -18.769538425812 | etot = -13.2825374173078 +970000 ekin = 2.82317857011101 | erot = 2.60419008501349 | epot = -18.7099060720296 | etot = -13.2825374169051 +971000 ekin = 2.89946896083441 | erot = 2.47604958426315 | epot = -18.658055961612 | etot = -13.2825374165144 +972000 ekin = 2.96927883277251 | erot = 2.36783972346085 | epot = -18.6196559725141 | etot = -13.2825374162807 +973000 ekin = 3.03160430380023 | erot = 2.28373901071249 | epot = -18.5978807307479 | etot = -13.2825374162352 +974000 ekin = 3.08487810119919 | erot = 2.22552920056088 | epot = -18.5929447181232 | etot = -13.2825374163631 +975000 ekin = 3.12708218363217 | erot = 2.1927093869337 | epot = -18.6023289871792 | etot = -13.2825374166133 +976000 ekin = 3.15606698430949 | erot = 2.18294126831253 | epot = -18.6215456695412 | etot = -13.2825374169192 +977000 ekin = 3.16994500357178 | erot = 2.19267118206454 | epot = -18.6451536028545 | etot = -13.2825374172182 +978000 ekin = 3.16742946522118 | erot = 2.21776877494467 | epot = -18.6677356576302 | etot = -13.2825374174643 +979000 ekin = 3.14804045998247 | erot = 2.25406876588806 | epot = -18.6846466435015 | etot = -13.282537417631 +980000 ekin = 3.11216367723466 | erot = 2.29776911466814 | epot = -18.6924702096109 | etot = -13.2825374177081 +981000 ekin = 3.06099215360332 | erot = 2.34569300138965 | epot = -18.6892225726894 | etot = -13.2825374176964 +982000 ekin = 2.99639965214887 | erot = 2.39544433518914 | epot = -18.6743814049394 | etot = -13.2825374176014 +983000 ekin = 2.92078844513084 | erot = 2.44547840887849 | epot = -18.6488042714436 | etot = -13.2825374174343 +984000 ekin = 2.83693459670618 | erot = 2.4950891273926 | epot = -18.6145611413098 | etot = -13.282537417211 +985000 ekin = 2.74783420133486 | erot = 2.54430433679905 | epot = -18.5746759550876 | etot = -13.2825374169537 +986000 ekin = 2.65654532109889 | erot = 2.59369131660279 | epot = -18.5327740543913 | etot = -13.2825374166896 +987000 ekin = 2.56602544086508 | erot = 2.64409904101799 | epot = -18.4926618983298 | etot = -13.2825374164468 +988000 ekin = 2.47897321649663 | erot = 2.69638105882724 | epot = -18.4578916915741 | etot = -13.2825374162503 +989000 ekin = 2.39763961716918 | erot = 2.75059396137744 | epot = -18.4307709947858 | etot = -13.2825374162392 +990000 ekin = 2.32368779821633 | erot = 2.80603342998527 | epot = -18.4122586443938 | etot = -13.2825374161922 +991000 ekin = 2.2582530149192 | erot = 2.86226671787586 | epot = -18.4030571490211 | etot = -13.282537416226 +992000 ekin = 2.20187988997662 | erot = 2.91825634939035 | epot = -18.4026736557096 | etot = -13.2825374163427 +993000 ekin = 2.15452775947043 | erot = 2.97231721293149 | epot = -18.4093823889398 | etot = -13.2825374165378 +994000 ekin = 2.11561176914432 | erot = 3.02214023523714 | epot = -18.4202894211813 | etot = -13.2825374167998 +995000 ekin = 2.08408161375424 | erot = 3.06489403643897 | epot = -18.4315130673008 | etot = -13.2825374171076 +996000 ekin = 2.05854312749319 | erot = 3.09743221500535 | epot = -18.4385127599264 | etot = -13.2825374174279 +997000 ekin = 2.03742523569505 | erot = 3.11662356420229 | epot = -18.4365862176148 | etot = -13.2825374177175 +998000 ekin = 2.01918449064732 | erot = 3.11978989603429 | epot = -18.42151180461 | etot = -13.2825374179284 +999000 ekin = 2.00252382621622 | erot = 3.10518925481745 | epot = -18.390250499052 | etot = -13.2825374180184 +1000000 ekin = 1.98658902577819 | erot = 3.07244217845672 | epot = -18.3415686221954 | etot = -13.2825374179605 + 1000000 0.088292846 -1.1874188 0.041070751 -1.0221862 -7.1515284e-05 +Loop time of 31.7925 on 1 procs for 1000000 steps with 16 atoms + +Performance: 27176.198 tau/day, 31453.933 timesteps/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 28.401 | 28.401 | 28.401 | 0.0 | 89.33 +Bond | 0.86019 | 0.86019 | 0.86019 | 0.0 | 2.71 +Neigh | 0.00018 | 0.00018 | 0.00018 | 0.0 | 0.00 +Comm | 0.16311 | 0.16311 | 0.16311 | 0.0 | 0.51 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 2.1003 | 2.1003 | 2.1003 | 0.0 | 6.61 +Other | | 0.2673 | | | 0.84 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 93 ave 93 max 93 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 93 +Ave neighs/atom = 5.8125 +Ave special neighs/atom = 3.75 +Neighbor list builds = 6 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:31 diff --git a/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 new file mode 100644 index 0000000000..8a3a723a1e --- /dev/null +++ b/examples/USER/cgdna/examples/oxRNA2/duplex4/log.30Oct19.duplex4.g++.4 @@ -0,0 +1,1174 @@ +LAMMPS (30 Oct 2019) +variable number equal 4 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex4 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000281 secs + read_data CPU = 0.003043 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxRNA2 bond interactions - FENE backbone +bond_style oxrna2/fene +bond_coeff * 2.0 0.25 0.761070781051 + +# oxRNA2 pair interactions +pair_style hybrid/overlay oxrna2/excv oxrna2/stk oxrna2/hbond oxrna2/xstk oxrna2/coaxstk oxrna2/dh + +pair_coeff * * oxrna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxrna2/stk seqdep ${T} 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/stk seqdep 0.1 1.40206 2.77 6.0 0.43 0.93 0.35 0.78 0.9 0 0.95 0.9 0 0.95 1.3 0 0.8 1.3 0 0.8 2.0 0.65 2.0 0.65 +pair_coeff * * oxrna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 3 4 oxrna2/hbond seqdep 0.870439 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxrna2/xstk 59.9626 0.5 0.6 0.42 0.58 2.25 0.505 0.58 1.7 1.266 0.68 1.7 1.266 0.68 1.7 0.309 0.68 1.7 0.309 0.68 +pair_coeff * * oxrna2/coaxstk 80 0.5 0.6 0.42 0.58 2.0 2.592 0.65 1.3 0.151 0.8 0.9 0.685 0.95 0.9 0.685 0.95 2.0 -0.65 2.0 -0.65 +pair_coeff * * oxrna2/dh ${T} 0.5 1.02455 +pair_coeff * * oxrna2/dh 0.1 0.5 1.02455 + +# NVE ensemble +#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dot +fix 1 all nve/asphere + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f %13.9f" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3015 + ghost atom cutoff = 3.3015 + binsize = 1.65075, bins = 25 25 25 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxrna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxrna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxrna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxrna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxrna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxrna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +0 ekin = 0 | erot = 0 | epot = -13.282537590974 | etot = -13.282537590974 +Per MPI rank memory allocation (min/avg/max) = 7.755 | 7.937 | 8.119 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -0.84341458 0.013255977 -0.8301586 -2.0169485e-05 +1000 ekin = 0.00448503054655829 | erot = 0.00825381229599554 | epot = -13.2952764343121 | etot = -13.2825375914696 +2000 ekin = 0.0179027901180383 | erot = 0.0327684151333158 | epot = -13.333208796773 | etot = -13.2825375915216 +3000 ekin = 0.0401478317723388 | erot = 0.0728240143062734 | epot = -13.3955094376812 | etot = -13.2825375916026 +4000 ekin = 0.0710654348932012 | erot = 0.127292706282676 | epot = -13.4808957328803 | etot = -13.2825375917044 +5000 ekin = 0.110480309743627 | erot = 0.194739074279345 | epot = -13.58775697584 | etot = -13.282537591817 +6000 ekin = 0.158231230694386 | erot = 0.273546913858364 | epot = -13.7143157364821 | etot = -13.2825375919294 +7000 ekin = 0.214206450831694 | erot = 0.362058396900661 | epot = -13.8588024397635 | etot = -13.2825375920312 +8000 ekin = 0.27837411184999 | erot = 0.458709556671591 | epot = -14.0196212606354 | etot = -13.2825375921138 +9000 ekin = 0.350802094030117 | erot = 0.562145629087582 | epot = -14.1954853152897 | etot = -13.282537592172 +10000 ekin = 0.431663021447632 | erot = 0.671302139461542 | epot = -14.3855027531133 | etot = -13.2825375922041 +11000 ekin = 0.521222365620092 | erot = 0.785442646223518 | epot = -14.5892026040564 | etot = -13.2825375922128 +12000 ekin = 0.619810398735201 | erot = 0.90415088836544 | epot = -14.8064988793047 | etot = -13.2825375922041 +13000 ekin = 0.727781531798581 | erot = 1.02728222251184 | epot = -15.0376013464965 | etot = -13.2825375921861 +14000 ekin = 0.845466747659119 | erot = 1.15488520186341 | epot = -15.2828895416906 | etot = -13.2825375921681 +15000 ekin = 0.973515286429056 | erot = 1.28640002432427 | epot = -15.5424529041403 | etot = -13.282537593387 +16000 ekin = 1.12323013751051 | erot = 1.4038749539854 | epot = -15.8096426839246 | etot = -13.2825375924286 +17000 ekin = 1.29769272832575 | erot = 1.51347784068601 | epot = -16.0937081607386 | etot = -13.2825375917268 +18000 ekin = 1.48565191084472 | erot = 1.63592970999597 | epot = -16.4041192134335 | etot = -13.2825375925929 +19000 ekin = 1.66750911163292 | erot = 1.77940241938649 | epot = -16.7294491246356 | etot = -13.2825375936162 +20000 ekin = 1.84148924290367 | erot = 1.93695511183614 | epot = -17.0609819484045 | etot = -13.2825375936647 +21000 ekin = 2.02307741366106 | erot = 2.09844265792887 | epot = -17.4040576653927 | etot = -13.2825375938028 +22000 ekin = 2.21183606977167 | erot = 2.26260708947227 | epot = -17.7569807531574 | etot = -13.2825375939135 +23000 ekin = 2.40735468792923 | erot = 2.42817202047232 | epot = -18.1180643024984 | etot = -13.2825375940969 +24000 ekin = 2.60896890448811 | erot = 2.59357882573777 | epot = -18.4850853245068 | etot = -13.2825375942809 +25000 ekin = 2.815801354773 | erot = 2.75706655666979 | epot = -18.8554055059558 | etot = -13.282537594513 +26000 ekin = 3.02680083558447 | erot = 2.91667946897181 | epot = -19.2260178993261 | etot = -13.2825375947698 +27000 ekin = 3.24067707260278 | erot = 3.07027299756425 | epot = -19.5934876652165 | etot = -13.2825375950495 +28000 ekin = 3.45601412953551 | erot = 3.21560615187967 | epot = -19.9541578767284 | etot = -13.2825375953133 +29000 ekin = 3.67136830813179 | erot = 3.35037905822876 | epot = -20.3042849619982 | etot = -13.2825375956377 +30000 ekin = 3.88476027224393 | erot = 3.47208481891771 | epot = -20.6393826871844 | etot = -13.2825375960227 +31000 ekin = 4.09387957878907 | erot = 3.57821385031972 | epot = -20.9546310254505 | etot = -13.2825375963417 +32000 ekin = 4.2966218534583 | erot = 3.6664860653108 | epot = -21.2456455154184 | etot = -13.2825375966493 +33000 ekin = 4.49089153394099 | erot = 3.73482555362516 | epot = -21.5082546845017 | etot = -13.2825375969356 +34000 ekin = 4.67464118182325 | erot = 3.78142516888949 | epot = -21.7386039479011 | etot = -13.2825375971883 +35000 ekin = 4.84586411782109 | erot = 3.80480460777856 | epot = -21.9332063229965 | etot = -13.2825375973968 +36000 ekin = 5.0027094048744 | erot = 3.80394535032719 | epot = -22.0891923527598 | etot = -13.2825375975582 +37000 ekin = 5.14355281474345 | erot = 3.77833709530338 | epot = -22.2044275077127 | etot = -13.2825375976659 +38000 ekin = 5.26699752588952 | erot = 3.72801268545681 | epot = -22.2775478090603 | etot = -13.282537597714 +39000 ekin = 5.37191151713971 | erot = 3.65359747923658 | epot = -22.3080465940747 | etot = -13.2825375976984 +40000 ekin = 5.45746010972539 | erot = 3.55633701588603 | epot = -22.2963347232318 | etot = -13.2825375976204 +41000 ekin = 5.52312188621432 | erot = 3.43809872369872 | epot = -22.2437582073857 | etot = -13.2825375974727 +42000 ekin = 5.56872044212123 | erot = 3.3013527933319 | epot = -22.1526108327172 | etot = -13.2825375972641 +43000 ekin = 5.59443660083054 | erot = 3.14910305123766 | epot = -22.0260772490709 | etot = -13.2825375970027 +44000 ekin = 5.60078634437832 | erot = 2.98477133565166 | epot = -21.8680952767313 | etot = -13.2825375967014 +45000 ekin = 5.58859564323475 | erot = 2.81204277265363 | epot = -21.6831760122637 | etot = -13.2825375963753 +46000 ekin = 5.55896198288938 | erot = 2.6346956216755 | epot = -21.4761952006028 | etot = -13.2825375960379 +47000 ekin = 5.51320424222089 | erot = 2.45646420183095 | epot = -21.2522060397504 | etot = -13.2825375956985 +48000 ekin = 5.45280176988658 | erot = 2.28095947573165 | epot = -21.0162988409789 | etot = -13.2825375953606 +49000 ekin = 5.37933239946777 | erot = 2.11161440403301 | epot = -20.7734843985466 | etot = -13.2825375950459 +50000 ekin = 5.29440598595322 | erot = 1.95156309993227 | epot = -20.5285066806364 | etot = -13.2825375947509 +51000 ekin = 5.19960275040365 | erot = 1.80366343983081 | epot = -20.2858037847169 | etot = -13.2825375944825 +52000 ekin = 5.09244091535893 | erot = 1.66034071449528 | epot = -20.0353192196147 | etot = -13.2825375897605 +53000 ekin = 5.00219098599359 | erot = 1.54003539006203 | epot = -19.8247639698989 | etot = -13.2825375938433 +54000 ekin = 4.9005832952689 | erot = 1.45132465506065 | epot = -19.6344455614694 | etot = -13.2825376111398 +55000 ekin = 4.70838087935279 | erot = 1.38368494594859 | epot = -19.374603433669 | etot = -13.2825376083676 +56000 ekin = 4.44064498303654 | erot = 1.42525549496225 | epot = -19.1484380668512 | etot = -13.2825375888524 +57000 ekin = 4.28012764787381 | erot = 1.59067222265449 | epot = -19.1533374833608 | etot = -13.2825376128325 +58000 ekin = 4.17606446205197 | erot = 1.69269591419354 | epot = -19.1512979674153 | etot = -13.2825375911698 +59000 ekin = 4.06748012934537 | erot = 1.75788112721229 | epot = -19.107898847714 | etot = -13.2825375911564 +60000 ekin = 3.95448823476477 | erot = 1.84391663061692 | epot = -19.0809424565338 | etot = -13.2825375911521 +61000 ekin = 3.83840387031379 | erot = 1.95003019237122 | epot = -19.0709716537089 | etot = -13.2825375910239 +62000 ekin = 3.72130809963139 | erot = 2.0750170389528 | epot = -19.0788627296236 | etot = -13.2825375910394 +63000 ekin = 3.60440089033071 | erot = 2.21773397929691 | epot = -19.1046724606766 | etot = -13.282537591049 +64000 ekin = 3.4889862142993 | erot = 2.37695650761868 | epot = -19.148480312971 | etot = -13.282537591053 +65000 ekin = 3.37647880025376 | erot = 2.55140907448341 | epot = -19.2104254657956 | etot = -13.2825375910584 +66000 ekin = 3.26833067403449 | erot = 2.73974236804954 | epot = -19.2906106331586 | etot = -13.2825375910746 +67000 ekin = 3.16594788215649 | erot = 2.94047174698095 | epot = -19.388957220252 | etot = -13.2825375911146 +68000 ekin = 3.0706053161234 | erot = 3.15188029478479 | epot = -19.5050232021006 | etot = -13.2825375911924 +69000 ekin = 2.98334905059876 | erot = 3.37190853325425 | epot = -19.6377951751748 | etot = -13.2825375913218 +70000 ekin = 2.90492955397934 | erot = 3.59802295152821 | epot = -19.7854900970212 | etot = -13.2825375915136 +71000 ekin = 2.8357237632926 | erot = 3.82715608397267 | epot = -19.9454174390302 | etot = -13.282537591765 +72000 ekin = 2.77568510799032 | erot = 4.05569348668108 | epot = -20.1139161867756 | etot = -13.2825375921042 +73000 ekin = 2.72437405649554 | erot = 4.27929863267833 | epot = -20.2862102816544 | etot = -13.2825375924805 +74000 ekin = 2.68098943200971 | erot = 4.49340310246777 | epot = -20.4569301273593 | etot = -13.2825375928818 +75000 ekin = 2.64445309406174 | erot = 4.69339307185924 | epot = -20.6203837591928 | etot = -13.2825375932718 +76000 ekin = 2.6135541520603 | erot = 4.87501053155987 | epot = -20.7711022772319 | etot = -13.2825375936117 +77000 ekin = 2.58710084062325 | erot = 5.03478939171986 | epot = -20.9044278262174 | etot = -13.2825375938743 +78000 ekin = 2.56403853914047 | erot = 5.17029283960992 | epot = -21.0168689727791 | etot = -13.2825375940288 +79000 ekin = 2.54361120788205 | erot = 5.28037161018718 | epot = -21.1065204121483 | etot = -13.2825375940791 +80000 ekin = 2.52540527324235 | erot = 5.36512720853055 | epot = -21.1730700758027 | etot = -13.2825375940298 +81000 ekin = 2.50929384303282 | erot = 5.42576598242984 | epot = -21.2175974194024 | etot = -13.2825375939398 +82000 ekin = 2.49524917644569 | erot = 5.46414530531101 | epot = -21.2419320755729 | etot = -13.2825375938162 +83000 ekin = 2.48334269593095 | erot = 5.4824203292205 | epot = -21.2483006188452 | etot = -13.2825375936938 +84000 ekin = 2.47365997802566 | erot = 5.48271691205612 | epot = -21.2389144836699 | etot = -13.2825375935881 +85000 ekin = 2.46626808184741 | erot = 5.46691083839012 | epot = -21.2157165137403 | etot = -13.2825375935028 +86000 ekin = 2.46123154184209 | erot = 5.43653398177587 | epot = -21.1803031170847 | etot = -13.2825375934667 +87000 ekin = 2.45852093879021 | erot = 5.39265692383558 | epot = -21.1337154560128 | etot = -13.282537593387 +88000 ekin = 2.45840646060141 | erot = 5.33627030736318 | epot = -21.0772143612568 | etot = -13.2825375932922 +89000 ekin = 2.46146480126854 | erot = 5.26838646846911 | epot = -21.012388863175 | etot = -13.2825375934373 +90000 ekin = 2.46773177835907 | erot = 5.18930366181577 | epot = -20.9395730335201 | etot = -13.2825375933453 +91000 ekin = 2.47726011905689 | erot = 5.09951749277907 | epot = -20.8593152050603 | etot = -13.2825375932243 +92000 ekin = 2.4907426196288 | erot = 5.00022791911722 | epot = -20.7735081318261 | etot = -13.2825375930801 +93000 ekin = 2.50902833057334 | erot = 4.89281259013229 | epot = -20.6843785136299 | etot = -13.2825375929243 +94000 ekin = 2.53301288183049 | erot = 4.77876912035663 | epot = -20.5943195949551 | etot = -13.282537592768 +95000 ekin = 2.56354598704884 | erot = 4.6596420581637 | epot = -20.5057256378358 | etot = -13.2825375926232 +96000 ekin = 2.60133194738592 | erot = 4.53693642149458 | epot = -20.4208059613811 | etot = -13.2825375925006 +97000 ekin = 2.6468471253709 | erot = 4.41204173729102 | epot = -20.341426455067 | etot = -13.2825375924051 +98000 ekin = 2.70029551800313 | erot = 4.28619503995253 | epot = -20.2690281502933 | etot = -13.2825375923376 +99000 ekin = 2.76159183076374 | erot = 4.1604816375425 | epot = -20.2046110606011 | etot = -13.2825375922949 +100000 ekin = 2.83036874776577 | erot = 4.0358752301046 | epot = -20.1487815701413 | etot = -13.2825375922709 +101000 ekin = 2.90599845693998 | erot = 3.9133007754067 | epot = -20.101836824607 | etot = -13.2825375922603 +102000 ekin = 2.98761606367611 | erot = 3.79369343963891 | epot = -20.0638470955759 | etot = -13.2825375922608 +103000 ekin = 3.07413620026815 | erot = 3.67802597580122 | epot = -20.0346997683425 | etot = -13.2825375922731 +104000 ekin = 3.16426099663664 | erot = 3.5672897363664 | epot = -20.0140883253055 | etot = -13.2825375923024 +105000 ekin = 3.25648344622817 | erot = 3.46242766269347 | epot = -20.0014487012771 | etot = -13.2825375923554 +106000 ekin = 3.34909407537385 | erot = 3.36423261094233 | epot = -19.995864278755 | etot = -13.2825375924388 +107000 ekin = 3.44019930697686 | erot = 3.27323316283083 | epot = -19.9959700623653 | etot = -13.2825375925576 +108000 ekin = 3.52775814523643 | erot = 3.18959025645848 | epot = -19.9998859944077 | etot = -13.2825375927128 +109000 ekin = 3.6096400910426 | erot = 3.11302339299944 | epot = -20.005201076944 | etot = -13.282537592902 +110000 ekin = 3.6837038852456 | erot = 3.04277828887611 | epot = -20.0090197672392 | etot = -13.2825375931175 +111000 ekin = 3.74789440567239 | erot = 2.97764201100065 | epot = -20.008074010021 | etot = -13.2825375933479 +112000 ekin = 3.80035415830488 | erot = 2.91600823448545 | epot = -19.998899986368 | etot = -13.2825375935777 +113000 ekin = 3.83954489146462 | erot = 2.8559933088985 | epot = -19.9780757941509 | etot = -13.2825375937878 +114000 ekin = 3.86437452036879 | erot = 2.79560177874322 | epot = -19.9425138930679 | etot = -13.2825375939559 +115000 ekin = 3.87432139555512 | erot = 2.7329343736022 | epot = -19.8897933632162 | etot = -13.2825375940589 +116000 ekin = 3.86954570193501 | erot = 2.66642221950647 | epot = -19.8185055155167 | etot = -13.2825375940752 +117000 ekin = 3.85097050791437 | erot = 2.59505981730791 | epot = -19.7285679191994 | etot = -13.2825375939772 +118000 ekin = 3.82031843896425 | erot = 2.5186641606976 | epot = -19.6215201934443 | etot = -13.2825375937824 +119000 ekin = 3.78008379969966 | erot = 2.43788144963801 | epot = -19.5005028428247 | etot = -13.282537593487 +120000 ekin = 3.73339325084474 | erot = 2.35417060362146 | epot = -19.3701014475778 | etot = -13.2825375931116 +121000 ekin = 3.68379362023552 | erot = 2.26974086129434 | epot = -19.2360720742189 | etot = -13.282537592689 +122000 ekin = 3.63497633455493 | erot = 2.187331073511 | epot = -19.1048450003246 | etot = -13.2825375922586 +123000 ekin = 3.59047168903083 | erot = 2.10992442969239 | epot = -18.9829337105828 | etot = -13.2825375918596 +124000 ekin = 3.55336069064751 | erot = 2.04044947797503 | epot = -18.8763477601473 | etot = -13.2825375915248 +125000 ekin = 3.52605275648501 | erot = 1.98151529341901 | epot = -18.7901056411792 | etot = -13.2825375912752 +126000 ekin = 3.51088386083619 | erot = 1.93492307727733 | epot = -18.7283445290526 | etot = -13.2825375909391 +127000 ekin = 3.51016542665117 | erot = 1.90135594382251 | epot = -18.6940589614207 | etot = -13.282537590947 +128000 ekin = 3.52366007691443 | erot = 1.88146923500183 | epot = -18.6876669021169 | etot = -13.2825375902006 +129000 ekin = 3.52804447870926 | erot = 1.87939379818771 | epot = -18.6899759099317 | etot = -13.2825376330347 +130000 ekin = 3.3912172753683 | erot = 1.9537535440301 | epot = -18.6275084102333 | etot = -13.2825375908349 +131000 ekin = 3.51597185423426 | erot = 2.06600773707507 | epot = -18.8645172230942 | etot = -13.2825376317848 +132000 ekin = 3.65680948155317 | erot = 2.09675964820366 | epot = -19.0361067214645 | etot = -13.2825375917077 +133000 ekin = 3.7826089844419 | erot = 2.11778864665351 | epot = -19.1829352240661 | etot = -13.2825375929707 +134000 ekin = 3.90291219401812 | erot = 2.13993246768579 | epot = -19.3253822549305 | etot = -13.2825375932266 +135000 ekin = 4.01307253292161 | erot = 2.16317596346837 | epot = -19.4587860898094 | etot = -13.2825375934194 +136000 ekin = 4.10942813981098 | erot = 2.18779054238556 | epot = -19.5797562757542 | etot = -13.2825375935576 +137000 ekin = 4.18918244084745 | erot = 2.21413018926333 | epot = -19.6858502237394 | etot = -13.2825375936286 +138000 ekin = 4.2505518072554 | erot = 2.24252417705063 | epot = -19.7756135779478 | etot = -13.2825375936417 +139000 ekin = 4.29264193993074 | erot = 2.27334414892585 | epot = -19.8485236824507 | etot = -13.2825375935941 +140000 ekin = 4.3154298106947 | erot = 2.30704736065629 | epot = -19.9050147648385 | etot = -13.2825375934876 +141000 ekin = 4.31969657449578 | erot = 2.34420108979774 | epot = -19.9464352576252 | etot = -13.2825375933317 +142000 ekin = 4.30689625825177 | erot = 2.38546661972142 | epot = -19.9749004711159 | etot = -13.2825375931427 +143000 ekin = 4.27897643633862 | erot = 2.43154322469966 | epot = -19.9930572539773 | etot = -13.282537592939 +144000 ekin = 4.23817759048806 | erot = 2.48305254316461 | epot = -20.0037677263992 | etot = -13.2825375927466 +145000 ekin = 4.18683687366753 | erot = 2.54040585524244 | epot = -20.009780321492 | etot = -13.2825375925821 +146000 ekin = 4.12722437776044 | erot = 2.60369949546926 | epot = -20.0134614656893 | etot = -13.2825375924596 +147000 ekin = 4.06142641942185 | erot = 2.67262771534978 | epot = -20.0165917271585 | etot = -13.2825375923869 +148000 ekin = 3.99128035690908 | erot = 2.74643868481997 | epot = -20.020256634094 | etot = -13.282537592365 +149000 ekin = 3.91835859675011 | erot = 2.82393987441806 | epot = -20.0248360635573 | etot = -13.2825375923891 +150000 ekin = 3.84399502540833 | erot = 2.90355368904256 | epot = -20.0300863068997 | etot = -13.2825375924488 +151000 ekin = 3.76934462696621 | erot = 2.98342057410539 | epot = -20.0353027936016 | etot = -13.28253759253 +152000 ekin = 3.69546503896268 | erot = 3.06154297168208 | epot = -20.0395456032601 | etot = -13.2825375926153 +153000 ekin = 3.62340677772804 | erot = 3.13595781467784 | epot = -20.0419021850934 | etot = -13.2825375926875 +154000 ekin = 3.55429442921638 | erot = 3.20491770297356 | epot = -20.0417497249215 | etot = -13.2825375927316 +155000 ekin = 3.48935808553542 | erot = 3.267033764948 | epot = -20.0389294432276 | etot = -13.2825375927442 +156000 ekin = 3.42995719397451 | erot = 3.32146386703958 | epot = -20.0339586537004 | etot = -13.2825375926863 +157000 ekin = 3.37758377439308 | erot = 3.3680769357291 | epot = -20.0281983027503 | etot = -13.2825375926282 +158000 ekin = 3.32977839475207 | erot = 3.40502394976649 | epot = -20.0173399361884 | etot = -13.2825375916698 +159000 ekin = 3.28790229188182 | erot = 3.43232801111001 | epot = -20.0027678906269 | etot = -13.2825375876351 +160000 ekin = 3.28279951728226 | erot = 3.4645745488256 | epot = -20.0299116571476 | etot = -13.2825375910398 +161000 ekin = 3.29006841785755 | erot = 3.48756894666592 | epot = -20.060174952488 | etot = -13.2825375879645 +162000 ekin = 3.30320279764929 | erot = 3.5006454181618 | epot = -20.0863858038415 | etot = -13.2825375880305 +163000 ekin = 3.3268044536015 | erot = 3.5070397924055 | epot = -20.1163818341639 | etot = -13.2825375881569 +164000 ekin = 3.35978204864461 | erot = 3.50639799900104 | epot = -20.1487176359757 | etot = -13.2825375883301 +165000 ekin = 3.40052448161875 | erot = 3.49807859199056 | epot = -20.181140662133 | etot = -13.2825375885237 +166000 ekin = 3.44710440323471 | erot = 3.48135096319333 | epot = -20.2109929551299 | etot = -13.2825375887019 +167000 ekin = 3.49756483136592 | erot = 3.45565303648324 | epot = -20.2357554566773 | etot = -13.2825375888282 +168000 ekin = 3.55023572858368 | erot = 3.42084325030349 | epot = -20.2536165677586 | etot = -13.2825375888714 +169000 ekin = 3.60406985696714 | erot = 3.37750569995069 | epot = -20.2641131456955 | etot = -13.2825375887777 +170000 ekin = 3.41798406778751 | erot = 3.07782048145922 | epot = -19.778342066862 | etot = -13.2825375176153 +171000 ekin = 3.24552871157498 | erot = 2.73637390316101 | epot = -19.2644400103033 | etot = -13.2825373955674 +172000 ekin = 3.78367855050775 | erot = 3.07274537488996 | epot = -20.1389614956815 | etot = -13.2825375702838 +173000 ekin = 4.03457273059295 | erot = 3.18336469108423 | epot = -20.5004749222008 | etot = -13.2825375005236 +174000 ekin = 4.14002439985893 | erot = 3.16763893899956 | epot = -20.5902008391742 | etot = -13.2825375003158 +175000 ekin = 4.24061478727453 | erot = 3.15086312051272 | epot = -20.6740154078936 | etot = -13.2825375001064 +176000 ekin = 4.33750550891526 | erot = 3.13552610061259 | epot = -20.7555691095042 | etot = -13.2825374999763 +177000 ekin = 4.43118634626137 | erot = 3.12342668205163 | epot = -20.8371505282951 | etot = -13.2825374999821 +178000 ekin = 4.52112038535783 | erot = 3.11516996838801 | epot = -20.9188278538849 | etot = -13.282537500139 +179000 ekin = 4.60569122910417 | erot = 3.10997891303252 | epot = -20.998207642551 | etot = -13.2825375004143 +180000 ekin = 4.68248742105047 | erot = 3.1058753404107 | epot = -21.0709002621979 | etot = -13.2825375007368 +181000 ekin = 4.74885008880596 | erot = 3.10016969122731 | epot = -21.1315572810529 | etot = -13.2825375010196 +182000 ekin = 4.8025200424072 | erot = 3.09010778323257 | epot = -21.1751653268254 | etot = -13.2825375011856 +183000 ekin = 4.84185836209202 | erot = 3.07355401450771 | epot = -21.1979498780484 | etot = -13.2825375014487 +184000 ekin = 4.86305938218088 | erot = 3.04972947015888 | epot = -21.1953263537842 | etot = -13.2825375014444 +185000 ekin = 4.86484048379678 | erot = 3.01830532387275 | epot = -21.1656833089538 | etot = -13.2825375012843 +186000 ekin = 4.84781115921716 | erot = 2.97987576046156 | epot = -21.1102244206809 | etot = -13.2825375010021 +187000 ekin = 4.81357764335378 | erot = 2.93597501879657 | epot = -21.0320901627985 | etot = -13.2825375006482 +188000 ekin = 4.76439584097053 | erot = 2.8887503176224 | epot = -20.9356836588659 | etot = -13.282537500273 +189000 ekin = 4.70282021343345 | erot = 2.84056846871519 | epot = -20.8259261820667 | etot = -13.282537499918 +190000 ekin = 4.63141632940784 | erot = 2.79367442377921 | epot = -20.7076282527974 | etot = -13.2825374996104 +191000 ekin = 4.55257205219614 | erot = 2.74995133907631 | epot = -20.5850608906324 | etot = -13.28253749936 +192000 ekin = 4.4684144513739 | erot = 2.71080835143519 | epot = -20.461760301973 | etot = -13.2825374991639 +193000 ekin = 4.38080987485654 | erot = 2.67717312167521 | epot = -20.3405204955454 | etot = -13.2825374990136 +194000 ekin = 4.29140314493119 | erot = 2.64952891334815 | epot = -20.223469557183 | etot = -13.2825374989037 +195000 ekin = 4.20164846020117 | erot = 2.62793199519477 | epot = -20.1121179542326 | etot = -13.2825374988367 +196000 ekin = 4.11279973688578 | erot = 2.61197297306555 | epot = -20.0073102087732 | etot = -13.2825374988219 +197000 ekin = 4.02585897192346 | erot = 2.6006960732789 | epot = -19.9090925440713 | etot = -13.2825374988689 +198000 ekin = 3.94151021740631 | erot = 2.59254113732279 | epot = -19.8165888537068 | etot = -13.2825374989777 +199000 ekin = 3.8600892057151 | erot = 2.58539978552207 | epot = -19.7280264903664 | etot = -13.2825374991292 +200000 ekin = 3.78163650515432 | erot = 2.57685633277492 | epot = -19.641030337214 | etot = -13.2825374992847 +201000 ekin = 3.70604145366902 | erot = 2.56461316993936 | epot = -19.5531921230034 | etot = -13.2825374993951 +202000 ekin = 3.63323784111755 | erot = 2.54700321074615 | epot = -19.4627785512822 | etot = -13.2825374994185 +203000 ekin = 3.56337600429993 | erot = 2.52342549129483 | epot = -19.3693389949304 | etot = -13.2825374993357 +204000 ekin = 3.49690618989434 | erot = 2.49455276327548 | epot = -19.2739964523247 | etot = -13.2825374991549 +205000 ekin = 3.4345533876734 | erot = 2.46224574346295 | epot = -19.1793366300441 | etot = -13.2825374989078 +206000 ekin = 3.37721205721461 | erot = 2.42921548153362 | epot = -19.0889650373856 | etot = -13.2825374986374 +207000 ekin = 3.32580575275846 | erot = 2.39854397251164 | epot = -19.0068872236569 | etot = -13.2825374983868 +208000 ekin = 3.28114891016592 | erot = 2.3731881465479 | epot = -18.9368745549049 | etot = -13.2825374981911 +209000 ekin = 3.24383236357031 | erot = 2.35556506548857 | epot = -18.881934927133 | etot = -13.2825374980741 +210000 ekin = 3.21413821976384 | erot = 2.34727297364657 | epot = -18.8439486914573 | etot = -13.2825374980469 +211000 ekin = 3.1919920439607 | erot = 2.34895966766535 | epot = -18.8234892097349 | etot = -13.2825374981088 +212000 ekin = 3.17695628121283 | erot = 2.36032147203272 | epot = -18.8198152514957 | etot = -13.2825374982501 +213000 ekin = 3.16826455951627 | erot = 2.3802017195472 | epot = -18.8310037775173 | etot = -13.2825374984538 +214000 ekin = 3.16489343854745 | erot = 2.40676052174862 | epot = -18.8541914589943 | etot = -13.2825374986982 +215000 ekin = 3.16566474352266 | erot = 2.43769738040411 | epot = -18.8858996228842 | etot = -13.2825374989574 +216000 ekin = 3.16936807503371 | erot = 2.47051711067938 | epot = -18.922422684916 | etot = -13.2825374992029 +217000 ekin = 3.16266988026928 | erot = 2.47868467133945 | epot = -18.9238920507811 | etot = -13.2825374991723 +218000 ekin = 3.17835235865462 | erot = 2.45704329444748 | epot = -18.9179331413782 | etot = -13.2825374882761 +219000 ekin = 3.26524817202182 | erot = 2.48120766962804 | epot = -19.0289933444494 | etot = -13.2825375027995 +220000 ekin = 3.3108366379572 | erot = 2.50602061547593 | epot = -19.0993947418604 | etot = -13.2825374884273 +221000 ekin = 3.33748530919814 | erot = 2.52276996124463 | epot = -19.1427927588605 | etot = -13.2825374884177 +222000 ekin = 3.36243211589585 | erot = 2.53668587910087 | epot = -19.1816554833759 | etot = -13.2825374883791 +223000 ekin = 3.38541896904289 | erot = 2.54888617169885 | epot = -19.2168426290795 | etot = -13.2825374883378 +224000 ekin = 3.40625812508042 | erot = 2.56049920868685 | epot = -19.2492948220808 | etot = -13.2825374883136 +225000 ekin = 3.42484722909655 | erot = 2.57234499865789 | epot = -19.2797297160694 | etot = -13.2825374883149 +226000 ekin = 3.44121067431426 | erot = 2.5847203663376 | epot = -19.3084685289965 | etot = -13.2825374883446 +227000 ekin = 3.45552721377372 | erot = 2.59730386680816 | epot = -19.3353685689828 | etot = -13.2825374884009 +228000 ekin = 3.46810974282108 | erot = 2.60916931207508 | epot = -19.3598165433769 | etot = -13.2825374884807 +229000 ekin = 3.47932676313057 | erot = 2.61888809507148 | epot = -19.3807523467825 | etot = -13.2825374885804 +230000 ekin = 3.48948003513572 | erot = 2.62469570471801 | epot = -19.3967132285493 | etot = -13.2825374886956 +231000 ekin = 3.49867242979287 | erot = 2.62469374220123 | epot = -19.4059036608136 | etot = -13.2825374888195 +232000 ekin = 3.50671171842553 | erot = 2.61706130327851 | epot = -19.4063105106456 | etot = -13.2825374889415 +233000 ekin = 3.51309701132019 | erot = 2.60026316425614 | epot = -19.3958976646192 | etot = -13.2825374890429 +234000 ekin = 3.51712117494225 | erot = 2.57326085610047 | epot = -19.3729195201389 | etot = -13.2825374890961 +235000 ekin = 3.51809173982046 | erot = 2.53573892922922 | epot = -19.336368158117 | etot = -13.2825374890673 +236000 ekin = 3.51562949139228 | erot = 2.48833922691179 | epot = -19.2865062072283 | etot = -13.2825374889242 +237000 ekin = 3.50996386129181 | erot = 2.43285732073755 | epot = -19.2253586706778 | etot = -13.2825374886484 +238000 ekin = 3.50212794781223 | erot = 2.37232394343651 | epot = -19.1569893794947 | etot = -13.2825374882459 +239000 ekin = 3.49397580570105 | erot = 2.3108975006263 | epot = -19.0874107940784 | etot = -13.282537487751 +240000 ekin = 3.48799489984471 | erot = 2.25353771706539 | epot = -19.0240701041317 | etot = -13.2825374872216 +241000 ekin = 3.48694744152127 | erot = 2.20549386842306 | epot = -18.9749787966723 | etot = -13.2825374867279 +242000 ekin = 3.4934176974057 | erot = 2.17169223103266 | epot = -18.947647414778 | etot = -13.2825374863397 +243000 ekin = 3.50935803683896 | erot = 2.15612557817141 | epot = -18.9480211011254 | etot = -13.282537486115 +244000 ekin = 3.53571412219025 | erot = 2.16133426987283 | epot = -18.9795858781565 | etot = -13.2825374860934 +245000 ekin = 3.57218201231882 | erot = 2.18803987534321 | epot = -19.0427593739541 | etot = -13.2825374862921 +246000 ekin = 3.61712090977394 | erot = 2.23496626996872 | epot = -19.1346246664479 | etot = -13.2825374867053 +247000 ekin = 3.66762313707291 | erot = 2.29886938892395 | epot = -19.2490300132999 | etot = -13.282537487303 +248000 ekin = 3.71973304097767 | erot = 2.37479253662205 | epot = -19.3770630656317 | etot = -13.282537488032 +249000 ekin = 3.76879884759244 | erot = 2.45655776432051 | epot = -19.5078941007293 | etot = -13.2825374888163 +250000 ekin = 3.80993596354176 | erot = 2.5374803002976 | epot = -19.6299537534029 | etot = -13.2825374895636 +251000 ekin = 3.83856187827227 | erot = 2.6112453760505 | epot = -19.7323447444996 | etot = -13.2825374901768 +252000 ekin = 3.85094160348931 | erot = 2.67282602420732 | epot = -19.8063051182674 | etot = -13.2825374905708 +253000 ekin = 3.84466267221602 | erot = 2.71927370140011 | epot = -19.8464738643058 | etot = -13.2825374906897 +254000 ekin = 3.81895334833917 | erot = 2.75020964906172 | epot = -19.8517004879211 | etot = -13.2825374905202 +255000 ekin = 3.77477712370886 | erot = 2.76789565653784 | epot = -19.8252102703423 | etot = -13.2825374900956 +256000 ekin = 3.71467746908689 | erot = 2.7768542145932 | epot = -19.7740691731695 | etot = -13.2825374894894 +257000 ekin = 3.64239785971663 | erot = 2.78310854270393 | epot = -19.7080438912214 | etot = -13.2825374888008 +258000 ekin = 3.56234912667125 | erot = 2.79319020432275 | epot = -19.6380768191301 | etot = -13.2825374881361 +259000 ekin = 3.47902170398649 | erot = 2.81309489223277 | epot = -19.5746540838101 | etot = -13.2825374875908 +260000 ekin = 3.39644765746229 | erot = 2.84735592157313 | epot = -19.5263410662708 | etot = -13.2825374872354 +261000 ekin = 3.31779785755677 | erot = 2.89836390677638 | epot = -19.4986992514409 | etot = -13.2825374871077 +262000 ekin = 3.24516405277705 | erot = 2.96601202360051 | epot = -19.4937135635853 | etot = -13.2825374872077 +263000 ekin = 3.179546945306 | erot = 3.04771661067476 | epot = -19.5098010434848 | etot = -13.2825374875041 +264000 ekin = 3.12100159498149 | erot = 3.13875568824824 | epot = -19.5422947711671 | etot = -13.2825374879374 +265000 ekin = 3.06890996951173 | erot = 3.23291804297549 | epot = -19.5843655009186 | etot = -13.2825374884314 +266000 ekin = 3.02230555156918 | erot = 3.3233525253047 | epot = -19.6281955657826 | etot = -13.2825374889087 +267000 ekin = 2.98016989218907 | erot = 3.40345614747432 | epot = -19.6661635289706 | etot = -13.2825374893072 +268000 ekin = 2.94163501488653 | erot = 3.46763177350614 | epot = -19.6918042779846 | etot = -13.2825374895919 +269000 ekin = 2.90604069318559 | erot = 3.5117562623884 | epot = -19.7003344453572 | etot = -13.2825374897832 +270000 ekin = 2.87284037255953 | erot = 3.53329819601925 | epot = -19.688676058427 | etot = -13.2825374898482 +271000 ekin = 2.8415668881788 | erot = 3.53141495904858 | epot = -19.6555193370572 | etot = -13.2825374898299 +272000 ekin = 2.81169493920591 | erot = 3.50673144119824 | epot = -19.6009638701438 | etot = -13.2825374897396 +273000 ekin = 2.78262532285067 | erot = 3.46115906465187 | epot = -19.5263218770816 | etot = -13.282537489579 +274000 ekin = 2.75380981305629 | erot = 3.39781487150763 | epot = -19.4341621738888 | etot = -13.2825374893249 +275000 ekin = 2.7249735792436 | erot = 3.32097131771962 | epot = -19.3284823859411 | etot = -13.2825374889778 +276000 ekin = 2.6963100293489 | erot = 3.23585259467393 | epot = -19.2147001125781 | etot = -13.2825374885553 +277000 ekin = 2.66855210196835 | erot = 3.14826501869141 | epot = -19.0993546087612 | etot = -13.2825374881014 +278000 ekin = 2.64286719085315 | erot = 3.06403640806022 | epot = -18.9894410865903 | etot = -13.282537487677 +279000 ekin = 2.62061028223249 | erot = 2.98836162249181 | epot = -18.8915093920665 | etot = -13.2825374873422 +280000 ekin = 2.60303022005452 | erot = 2.92520891289514 | epot = -18.810776620089 | etot = -13.2825374871393 +281000 ekin = 2.59103448458187 | erot = 2.87693253510413 | epot = -18.7505045067671 | etot = -13.2825374870811 +282000 ekin = 2.58508390620669 | erot = 2.84417540765184 | epot = -18.7117968010092 | etot = -13.2825374871506 +283000 ekin = 2.58523135936813 | erot = 2.82606103956109 | epot = -18.6938298862392 | etot = -13.2825374873099 +284000 ekin = 2.59126091870129 | erot = 2.82059473157291 | epot = -18.6943931377889 | etot = -13.2825374875147 +285000 ekin = 2.60284631077899 | erot = 2.82514472712939 | epot = -18.7105285256372 | etot = -13.2825374877289 +286000 ekin = 2.61964775974011 | erot = 2.83687342635554 | epot = -18.7390586740297 | etot = -13.2825374879341 +287000 ekin = 2.6416789431732 | erot = 2.85285066093716 | epot = -18.7770670922847 | etot = -13.2825374881743 +288000 ekin = 2.6687167813734 | erot = 2.8702293010975 | epot = -18.8214835708707 | etot = -13.2825374883998 +289000 ekin = 2.69931643718338 | erot = 2.88698660757789 | epot = -18.8688405333582 | etot = -13.282537488597 +290000 ekin = 2.73194963658688 | erot = 2.90163654912622 | epot = -18.9161236744781 | etot = -13.282537488765 +291000 ekin = 2.76502957907631 | erot = 2.91324911168519 | epot = -18.9608161796562 | etot = -13.2825374888947 +292000 ekin = 2.79700561900786 | erot = 2.92149576190804 | epot = -19.0010388698871 | etot = -13.2825374889712 +293000 ekin = 2.82654239554868 | erot = 2.92669002283791 | epot = -19.0357699073648 | etot = -13.2825374889783 +294000 ekin = 2.85272969462551 | erot = 2.92951972788748 | epot = -19.064786911459 | etot = -13.282537488946 +295000 ekin = 2.87508597590273 | erot = 2.9311082644752 | epot = -19.0887317291887 | etot = -13.2825374888108 +296000 ekin = 2.8937804752686 | erot = 2.93349300132756 | epot = -19.1098109651871 | etot = -13.2825374885909 +297000 ekin = 2.90976516785128 | erot = 2.93912517174271 | epot = -19.1314278279134 | etot = -13.2825374883194 +298000 ekin = 2.92469477926885 | erot = 2.95047845944604 | epot = -19.1577107267523 | etot = -13.2825374880374 +299000 ekin = 2.94065805823525 | erot = 2.96967690612477 | epot = -19.192872452154 | etot = -13.282537487794 +300000 ekin = 2.95980003469444 | erot = 2.99812642991887 | epot = -19.2404639522491 | etot = -13.2825374876358 +301000 ekin = 2.9839127297722 | erot = 3.03621252497576 | epot = -19.3026627423455 | etot = -13.2825374875976 +302000 ekin = 3.01408971368584 | erot = 3.08312901017938 | epot = -19.3797562115566 | etot = -13.2825374876914 +303000 ekin = 3.05053302665562 | erot = 3.13689255668877 | epot = -19.4699630712467 | etot = -13.2825374879023 +304000 ekin = 3.08584972584791 | erot = 3.19556015973973 | epot = -19.563947375247 | etot = -13.2825374896594 +305000 ekin = 3.11890909070429 | erot = 3.26281224727038 | epot = -19.6642588266134 | etot = -13.2825374886387 +306000 ekin = 3.16699270587699 | erot = 3.33070506272307 | epot = -19.7802352601689 | etot = -13.2825374915688 +307000 ekin = 3.22023032257454 | erot = 3.3799777181521 | epot = -19.8827455298078 | etot = -13.2825374890812 +308000 ekin = 3.2726873966337 | erot = 3.41969099128558 | epot = -19.974915877149 | etot = -13.2825374892298 +309000 ekin = 3.32280425481262 | erot = 3.44976402097258 | epot = -20.0551057651207 | etot = -13.2825374893356 +310000 ekin = 3.36903652740989 | erot = 3.46970323071698 | epot = -20.1212772475628 | etot = -13.282537489436 +311000 ekin = 3.40972253534481 | erot = 3.47940229945176 | epot = -20.1716623243629 | etot = -13.2825374895663 +312000 ekin = 3.44308129109209 | erot = 3.47898447383071 | epot = -20.2046032544282 | etot = -13.2825374895054 +313000 ekin = 3.46879202758971 | erot = 3.47087869841085 | epot = -20.2222082156542 | etot = -13.2825374896536 +314000 ekin = 3.48565385463582 | erot = 3.45582059749585 | epot = -20.2240119419411 | etot = -13.2825374898094 +315000 ekin = 3.49216313291107 | erot = 3.43373104095289 | epot = -20.2084316637861 | etot = -13.2825374899221 +316000 ekin = 3.4873621330349 | erot = 3.4048256725594 | epot = -20.1747252955317 | etot = -13.2825374899373 +317000 ekin = 3.4699413250759 | erot = 3.36841330847627 | epot = -20.1208921250426 | etot = -13.2825374914904 +318000 ekin = 3.43614022048349 | erot = 3.32066657788322 | epot = -20.0393442896741 | etot = -13.2825374913073 +319000 ekin = 3.38694293952412 | erot = 3.26364910698136 | epot = -19.933129537441 | etot = -13.2825374909355 +320000 ekin = 3.32506744212997 | erot = 3.20113650606391 | epot = -19.8087414386369 | etot = -13.282537490443 +321000 ekin = 3.25415482891508 | erot = 3.13766117543029 | epot = -19.6743534942649 | etot = -13.2825374899195 +322000 ekin = 3.17813669787313 | erot = 3.07780020747427 | epot = -19.5384743947971 | etot = -13.2825374894497 +323000 ekin = 3.10066688251982 | erot = 3.0254908818081 | epot = -19.4086952534143 | etot = -13.2825374890864 +324000 ekin = 3.02479637479388 | erot = 2.98355122494391 | epot = -19.2908850885811 | etot = -13.2825374888433 +325000 ekin = 2.95294332411383 | erot = 2.95347420684896 | epot = -19.1889550196676 | etot = -13.2825374887048 +326000 ekin = 2.88706743997792 | erot = 2.93544936652566 | epot = -19.1050542951497 | etot = -13.2825374886462 +327000 ekin = 2.82887581624799 | erot = 2.92851219862454 | epot = -19.0399255035216 | etot = -13.2825374886491 +328000 ekin = 2.77990830068301 | erot = 2.93074772300687 | epot = -18.9931935123953 | etot = -13.2825374887054 +329000 ekin = 2.74145002280153 | erot = 2.9395401663855 | epot = -18.9635276779975 | etot = -13.2825374888105 +330000 ekin = 2.71432845550434 | erot = 2.95189909643542 | epot = -18.948765040893 | etot = -13.2825374889532 +331000 ekin = 2.69870867087714 | erot = 2.96486608415688 | epot = -18.9461122441487 | etot = -13.2825374891147 +332000 ekin = 2.69398517732769 | erot = 2.97593512180702 | epot = -18.9524577884083 | etot = -13.2825374892736 +333000 ekin = 2.69881348537541 | erot = 2.98337443171444 | epot = -18.9647254065019 | etot = -13.282537489412 +334000 ekin = 2.71127609678388 | erot = 2.98637176000176 | epot = -18.9801853463025 | etot = -13.2825374895168 +335000 ekin = 2.72916096429869 | erot = 2.9850116550983 | epot = -18.9967101089713 | etot = -13.2825374895743 +336000 ekin = 2.75032164400772 | erot = 2.98016551096382 | epot = -19.0130246445397 | etot = -13.2825374895682 +337000 ekin = 2.77304615866046 | erot = 2.97336445321142 | epot = -19.0289481013616 | etot = -13.2825374894897 +338000 ekin = 2.79631213711493 | erot = 2.96664518651861 | epot = -19.0454948129846 | etot = -13.2825374893511 +339000 ekin = 2.81982513095444 | erot = 2.96230352229829 | epot = -19.0646661424439 | etot = -13.2825374891912 +340000 ekin = 2.84381599358321 | erot = 2.96250923740585 | epot = -19.0888627200581 | etot = -13.282537489069 +341000 ekin = 2.86861716322387 | erot = 2.96879944354266 | epot = -19.1199540958289 | etot = -13.2825374890623 +342000 ekin = 2.8942330530774 | erot = 2.9815983091965 | epot = -19.1583688514559 | etot = -13.282537489182 +343000 ekin = 2.92230469127694 | erot = 3.00151195978259 | epot = -19.2063541396131 | etot = -13.2825374885536 +344000 ekin = 2.95328542679254 | erot = 3.02739469587761 | epot = -19.263217611886 | etot = -13.2825374892158 +345000 ekin = 2.98288076792924 | erot = 3.0539773023115 | epot = -19.319395560126 | etot = -13.2825374898853 +346000 ekin = 3.00683622806662 | erot = 3.07579634903604 | epot = -19.3651700675394 | etot = -13.2825374904367 +347000 ekin = 3.02168203920098 | erot = 3.08832269782129 | epot = -19.3925422278017 | etot = -13.2825374907794 +348000 ekin = 3.02528371459624 | erot = 3.08873432783917 | epot = -19.3965555333216 | etot = -13.2825374908862 +349000 ekin = 3.01708434472178 | erot = 3.07610751269672 | epot = -19.3757293482069 | etot = -13.2825374907884 +350000 ekin = 2.99803087494797 | erot = 3.05108999688778 | epot = -19.3316583623806 | etot = -13.2825374905448 +351000 ekin = 2.97033325354683 | erot = 3.0153936212866 | epot = -19.2682643650312 | etot = -13.2825374901978 +352000 ekin = 2.9375545389088 | erot = 2.97175102427437 | epot = -19.1918430530028 | etot = -13.2825374898196 +353000 ekin = 2.90330530002109 | erot = 2.9229126111419 | epot = -19.1087554005707 | etot = -13.2825374894077 +354000 ekin = 2.87126755833817 | erot = 2.8717032112567 | epot = -19.0255082585642 | etot = -13.2825374889693 +355000 ekin = 2.8452063966084 | erot = 2.82119115452554 | epot = -18.9489350396508 | etot = -13.2825374885168 +356000 ekin = 2.8287863971617 | erot = 2.77463213289955 | epot = -18.8859560181414 | etot = -13.2825374880802 +357000 ekin = 2.82589501110838 | erot = 2.73507904234315 | epot = -18.8435115424251 | etot = -13.2825374889736 +358000 ekin = 2.83567543256236 | erot = 2.69990343571512 | epot = -18.8181163574533 | etot = -13.2825374891758 +359000 ekin = 2.85413863003171 | erot = 2.66477535390693 | epot = -18.8014514734629 | etot = -13.2825374895243 +360000 ekin = 2.87797108635789 | erot = 2.62716069413247 | epot = -18.7876692705243 | etot = -13.2825374900339 +361000 ekin = 2.90295419334349 | erot = 2.58324525246655 | epot = -18.7687369364383 | etot = -13.2825374906282 +362000 ekin = 2.92446718933245 | erot = 2.52862237257584 | epot = -18.7356270530339 | etot = -13.2825374911256 +363000 ekin = 2.93848759933288 | erot = 2.4598916464099 | epot = -18.6809167370418 | etot = -13.282537491299 +364000 ekin = 2.94271150164537 | erot = 2.37661313123448 | epot = -18.6018621239963 | etot = -13.2825374911165 +365000 ekin = 2.93600170081407 | erot = 2.28250131434272 | epot = -18.5010405056271 | etot = -13.2825374904703 +366000 ekin = 2.91934189957468 | erot = 2.18525996401723 | epot = -18.3871393531676 | etot = -13.2825374895757 +367000 ekin = 2.89548895825523 | erot = 2.09468885645295 | epot = -18.272715303391 | etot = -13.2825374886828 +368000 ekin = 2.86763306547941 | erot = 2.02026878405696 | epot = -18.170439337522 | etot = -13.2825374879856 +369000 ekin = 2.83845106986062 | erot = 1.96931673437145 | epot = -18.0903052917991 | etot = -13.282537487567 +370000 ekin = 2.80963551309293 | erot = 1.9461845593661 | epot = -18.0383575598726 | etot = -13.2825374874135 +371000 ekin = 2.78188668089845 | erot = 1.95235490032886 | epot = -18.0167790686903 | etot = -13.282537487463 +372000 ekin = 2.75518266190969 | erot = 1.98699478725925 | epot = -18.0247149368153 | etot = -13.2825374876464 +373000 ekin = 2.72912880528294 | erot = 2.04757125854723 | epot = -18.059237551743 | etot = -13.2825374879128 +374000 ekin = 2.7032481730958 | erot = 2.13030562163336 | epot = -18.116091282967 | etot = -13.2825374882379 +375000 ekin = 2.67714701016783 | erot = 2.230398201263 | epot = -18.190082700051 | etot = -13.2825374886202 +376000 ekin = 2.65054772278835 | erot = 2.34206662745015 | epot = -18.2751518393088 | etot = -13.2825374890703 +377000 ekin = 2.6232286660267 | erot = 2.4585298333916 | epot = -18.3642959890073 | etot = -13.282537489589 +378000 ekin = 2.59495135703951 | erot = 2.57214449993273 | epot = -18.4496333471167 | etot = -13.2825374901445 +379000 ekin = 2.56546707826761 | erot = 2.67491697597518 | epot = -18.5229215449019 | etot = -13.2825374906591 +380000 ekin = 2.5346614309634 | erot = 2.75950320018496 | epot = -18.5767021221684 | etot = -13.28253749102 +381000 ekin = 2.50280930121805 | erot = 2.820545199185 | epot = -18.6058919915259 | etot = -13.2825374911229 +382000 ekin = 2.470812727732 | erot = 2.85587907291203 | epot = -18.6092292915694 | etot = -13.2825374909253 +383000 ekin = 2.44026108011508 | erot = 2.86702983654261 | epot = -18.5898284071357 | etot = -13.282537490478 +384000 ekin = 2.41324034479816 | erot = 2.85867137366513 | epot = -18.5544492083667 | etot = -13.2825374899034 +385000 ekin = 2.39197367794907 | erot = 2.83724859059171 | epot = -18.5117597578793 | etot = -13.2825374893386 +386000 ekin = 2.37848037079664 | erot = 2.80936838549805 | epot = -18.4703862451731 | etot = -13.2825374888784 +387000 ekin = 2.37440773877127 | erot = 2.78057799552109 | epot = -18.4375232228463 | etot = -13.282537488554 +388000 ekin = 2.38106033998957 | erot = 2.75482980994791 | epot = -18.4184276382837 | etot = -13.2825374883462 +389000 ekin = 2.39952694728403 | erot = 2.73455852134344 | epot = -18.4166229568446 | etot = -13.2825374882171 +390000 ekin = 2.43075796801616 | erot = 2.72108399954165 | epot = -18.4343794556986 | etot = -13.2825374881408 +391000 ekin = 2.47547758104241 | erot = 2.71503282253302 | epot = -18.4730478916951 | etot = -13.2825374881197 +392000 ekin = 2.53389941336453 | erot = 2.7165760791739 | epot = -18.5330129807221 | etot = -13.2825374881837 +393000 ekin = 2.60531467139695 | erot = 2.72543162367493 | epot = -18.6132837834427 | etot = -13.2825374883708 +394000 ekin = 2.68770614221252 | erot = 2.74072420161865 | epot = -18.7109678325333 | etot = -13.2825374887021 +395000 ekin = 2.77757589911151 | erot = 2.76089277951452 | epot = -18.8210061677825 | etot = -13.2825374891565 +396000 ekin = 2.87012638573488 | erot = 2.78383015196109 | epot = -18.9364940273617 | etot = -13.2825374896658 +397000 ekin = 2.95979968457167 | erot = 2.80730760068494 | epot = -19.049644775395 | etot = -13.2825374901384 +398000 ekin = 3.04101675292653 | erot = 2.82953067572568 | epot = -19.1530849191508 | etot = -13.2825374904986 +399000 ekin = 3.10335323688597 | erot = 2.84223393463616 | epot = -19.228124720834 | etot = -13.2825375493118 +400000 ekin = 3.10435999780448 | erot = 2.68059016645162 | epot = -19.0674876235106 | etot = -13.2825374592545 +401000 ekin = 3.39309095567053 | erot = 2.6399790010433 | epot = -19.3156074940173 | etot = -13.2825375373034 +402000 ekin = 3.44106634978254 | erot = 2.65979071672222 | epot = -19.3833945765536 | etot = -13.2825375100489 +403000 ekin = 3.43207406395648 | erot = 2.67998452071647 | epot = -19.3945960946571 | etot = -13.2825375099842 +404000 ekin = 3.40426891788004 | erot = 2.70237957197844 | epot = -19.3891859997704 | etot = -13.2825375099119 +405000 ekin = 3.35933473415418 | erot = 2.72607645469475 | epot = -19.3679486986676 | etot = -13.2825375098187 +406000 ekin = 3.29966540903968 | erot = 2.74995079996642 | epot = -19.3321537187046 | etot = -13.2825375096985 +407000 ekin = 3.22823117978945 | erot = 2.77286165528619 | epot = -19.2836303446341 | etot = -13.2825375095584 +408000 ekin = 3.1483591073605 | erot = 2.79373949031154 | epot = -19.2246361071148 | etot = -13.2825375094427 +409000 ekin = 3.06351542880808 | erot = 2.81131469887469 | epot = -19.1573676369864 | etot = -13.2825375093037 +410000 ekin = 2.97699949578463 | erot = 2.8246267920136 | epot = -19.0841637969997 | etot = -13.2825375092014 +411000 ekin = 2.89165449988321 | erot = 2.83289882079081 | epot = -19.007090829806 | etot = -13.282537509132 +412000 ekin = 2.80978906685915 | erot = 2.83549592234132 | epot = -18.9278224982724 | etot = -13.2825375090719 +413000 ekin = 2.73325536963672 | erot = 2.83215388790773 | epot = -18.8479467665295 | etot = -13.2825375089851 +414000 ekin = 2.66364879693787 | erot = 2.82325639295092 | epot = -18.7694426987271 | etot = -13.2825375088383 +415000 ekin = 2.60253860594386 | erot = 2.81004531903034 | epot = -18.6951214335909 | etot = -13.2825375086167 +416000 ekin = 2.55161661467894 | erot = 2.79464631188373 | epot = -18.6288004348987 | etot = -13.2825375083361 +417000 ekin = 2.51265407607916 | erot = 2.77984605492258 | epot = -18.5750376413351 | etot = -13.2825375103333 +418000 ekin = 2.4733460400696 | erot = 2.77799997552928 | epot = -18.5338835235814 | etot = -13.2825375079825 +419000 ekin = 2.44559608968299 | erot = 2.79655231011318 | epot = -18.5246859081161 | etot = -13.2825375083199 +420000 ekin = 2.44884495810883 | erot = 2.8127677686639 | epot = -18.5441502345376 | etot = -13.2825375077648 +421000 ekin = 2.47134322850907 | erot = 2.8275658566971 | epot = -18.581446593281 | etot = -13.2825375080748 +422000 ekin = 2.50522487691509 | erot = 2.84806830842189 | epot = -18.6358306938666 | etot = -13.2825375085297 +423000 ekin = 2.54673540362963 | erot = 2.87162843047139 | epot = -18.7009013431387 | etot = -13.2825375090377 +424000 ekin = 2.59155452677409 | erot = 2.89540834353099 | epot = -18.7695003797936 | etot = -13.2825375094885 +425000 ekin = 2.63549518710331 | erot = 2.91724946462186 | epot = -18.8352821615182 | etot = -13.282537509793 +426000 ekin = 2.67515430282142 | erot = 2.9363216769118 | epot = -18.8940134896421 | etot = -13.2825375099089 +427000 ekin = 2.70835356710237 | erot = 2.95332774897657 | epot = -18.9442188259222 | etot = -13.2825375098433 +428000 ekin = 2.73429370856415 | erot = 2.97029523904671 | epot = -18.9871264572452 | etot = -13.2825375096344 +429000 ekin = 2.75344687777166 | erot = 2.99015713230311 | epot = -19.0261415194056 | etot = -13.2825375093308 +430000 ekin = 2.76726512075389 | erot = 3.01631311482664 | epot = -19.0661157445654 | etot = -13.2825375089849 +431000 ekin = 2.77776520583174 | erot = 3.05220345438128 | epot = -19.1125061688761 | etot = -13.282537508663 +432000 ekin = 2.78700254671475 | erot = 3.10077153002521 | epot = -19.1703115851965 | etot = -13.2825375084566 +433000 ekin = 2.79644099945107 | erot = 3.16368547120708 | epot = -19.2426639791351 | etot = -13.2825375084769 +434000 ekin = 2.80629528100655 | erot = 3.24036053937453 | epot = -19.3291933292032 | etot = -13.2825375088222 +435000 ekin = 2.81503854861979 | erot = 3.32707633254736 | epot = -19.4246523906905 | etot = -13.2825375095233 +436000 ekin = 2.81936003427121 | erot = 3.41666372805949 | epot = -19.5185612728238 | etot = -13.2825375104931 +437000 ekin = 2.81480689570261 | erot = 3.4992068109881 | epot = -19.5965512182087 | etot = -13.282537511518 +438000 ekin = 2.79709037799446 | erot = 3.56380823491998 | epot = -19.6434361252458 | etot = -13.2825375123314 +439000 ekin = 2.76357573484127 | erot = 3.60097663046949 | epot = -19.6470898780263 | etot = -13.2825375127155 +440000 ekin = 2.71419714341147 | erot = 3.60475935377896 | epot = -19.6014940098203 | etot = -13.2825375126299 +441000 ekin = 2.65147586146302 | erot = 3.5735068280095 | epot = -19.5075202016404 | etot = -13.2825375121679 +442000 ekin = 2.57978868208042 | erot = 3.50949061111538 | epot = -19.3718168046633 | etot = -13.2825375114675 +443000 ekin = 2.5045655875428 | erot = 3.41786741963772 | epot = -19.2049705178136 | etot = -13.2825375106331 +444000 ekin = 2.4318529905012 | erot = 3.30558723791353 | epot = -19.0199777381389 | etot = -13.2825375097241 +445000 ekin = 2.36817510309247 | erot = 3.18052048206526 | epot = -18.8312330939434 | etot = -13.2825375087857 +446000 ekin = 2.32036350430697 | erot = 3.05081891042797 | epot = -18.6537199226 | etot = -13.2825375078651 +447000 ekin = 2.29507009388122 | erot = 2.92434156857507 | epot = -18.5019491695335 | etot = -13.2825375070773 +448000 ekin = 2.29792306266074 | erot = 2.80795199469404 | epot = -18.3884125638663 | etot = -13.2825375065115 +449000 ekin = 2.33256968728711 | erot = 2.7069587718276 | epot = -18.3220659653791 | etot = -13.2825375062644 +450000 ekin = 2.39980570006952 | erot = 2.62453468442755 | epot = -18.3068778908976 | etot = -13.2825375064006 +451000 ekin = 2.49706752601316 | erot = 2.56128240619122 | epot = -18.340887439138 | etot = -13.2825375069336 +452000 ekin = 2.61842576959522 | erot = 2.51510244033024 | epot = -18.4160657177069 | etot = -13.2825375077814 +453000 ekin = 2.75505822099767 | erot = 2.4815699152751 | epot = -18.5191656452272 | etot = -13.2825375089544 +454000 ekin = 2.89583245289786 | erot = 2.45420794645489 | epot = -18.6325779096516 | etot = -13.2825375102988 +455000 ekin = 3.02803920575135 | erot = 2.42568753015633 | epot = -18.7362642475679 | etot = -13.2825375116602 +456000 ekin = 3.13847091958599 | erot = 2.38932191986764 | epot = -18.8103303522241 | etot = -13.2825375127704 +457000 ekin = 3.21547363213364 | erot = 2.34093725375183 | epot = -18.838948399153 | etot = -13.2825375132675 +458000 ekin = 3.2519255084935 | erot = 2.28077893488055 | epot = -18.8152419562781 | etot = -13.282537512904 +459000 ekin = 3.24761130317629 | erot = 2.2142990448528 | epot = -18.7444478597993 | etot = -13.2825375117702 +460000 ekin = 3.20922400631774 | erot = 2.15086461862506 | epot = -18.6426261351955 | etot = -13.2825375102527 +461000 ekin = 3.14796311212567 | erot = 2.10092694609436 | epot = -18.5314275669974 | etot = -13.2825375087774 +462000 ekin = 3.07634336772018 | erot = 2.07329933809505 | epot = -18.4321802134275 | etot = -13.2825375076122 +463000 ekin = 3.00570913410551 | erot = 2.0736740452441 | epot = -18.3619206862057 | etot = -13.2825375068561 +464000 ekin = 2.94485829968431 | erot = 2.104311840005 | epot = -18.3317076462087 | etot = -13.2825375065194 +465000 ekin = 2.89946798282509 | erot = 2.16425406359513 | epot = -18.3462595530094 | etot = -13.2825375065892 +466000 ekin = 2.87195252748384 | erot = 2.24955307492882 | epot = -18.4040431094629 | etot = -13.2825375070502 +467000 ekin = 2.86158324929155 | erot = 2.35338924278566 | epot = -18.4975099999498 | etot = -13.2825375078726 +468000 ekin = 2.86493243611462 | erot = 2.46640127712313 | epot = -18.6138712220354 | etot = -13.2825375087976 +469000 ekin = 2.87700241085683 | erot = 2.57824581699685 | epot = -18.7377857379574 | etot = -13.2825375101037 +470000 ekin = 2.89115454215717 | erot = 2.6760619901597 | epot = -18.8497540436439 | etot = -13.2825375113271 +471000 ekin = 2.90087699699639 | erot = 2.74765202472445 | epot = -18.9310665339225 | etot = -13.2825375122017 +472000 ekin = 2.90129360657261 | erot = 2.78442288107442 | epot = -18.968254000156 | etot = -13.282537512509 +473000 ekin = 2.89014262488401 | erot = 2.78350866548211 | epot = -18.9561888025525 | etot = -13.2825375121863 +474000 ekin = 2.86798455519513 | erot = 2.74843722227868 | epot = -18.8989592888434 | etot = -13.2825375113696 +475000 ekin = 2.83751222123448 | erot = 2.68789202058937 | epot = -18.8079417521561 | etot = -13.2825375103323 +476000 ekin = 2.80225697256735 | erot = 2.6131130536835 | epot = -18.6979075356112 | etot = -13.2825375093603 +477000 ekin = 2.76525060538104 | erot = 2.5351054311932 | epot = -18.5828935452201 | etot = -13.2825375086459 +478000 ekin = 2.72814283270942 | erot = 2.46266477167759 | epot = -18.4733451126352 | etot = -13.2825375082482 +479000 ekin = 2.69099471856512 | erot = 2.40160392944764 | epot = -18.3751361561287 | etot = -13.282537508116 +480000 ekin = 2.65266810495577 | erot = 2.35496214915267 | epot = -18.2901677622972 | etot = -13.2825375081888 +481000 ekin = 2.61144235513308 | erot = 2.32364519373199 | epot = -18.2176250571285 | etot = -13.2825375082635 +482000 ekin = 2.56577673011677 | erot = 2.30767778315765 | epot = -18.1559920215987 | etot = -13.2825375083243 +483000 ekin = 2.51481850303814 | erot = 2.3066085334913 | epot = -18.1039645448551 | etot = -13.2825375083257 +484000 ekin = 2.4583813285785 | erot = 2.31984500682984 | epot = -18.0607638434006 | etot = -13.2825375079923 +485000 ekin = 2.37536403472682 | erot = 2.30798475217265 | epot = -17.9658863028417 | etot = -13.2825375159423 +486000 ekin = 2.31029787366189 | erot = 2.2748698765298 | epot = -17.8677052455195 | etot = -13.2825374953278 +487000 ekin = 2.35903895729104 | erot = 2.35840823836807 | epot = -17.999984715744 | etot = -13.2825375200849 +488000 ekin = 2.35207405530543 | erot = 2.45495770512307 | epot = -18.0895692764582 | etot = -13.2825375160297 +489000 ekin = 2.32025825392693 | erot = 2.54616767543756 | epot = -18.1489634454321 | etot = -13.2825375160676 +490000 ekin = 2.29515153865843 | erot = 2.64227715700559 | epot = -18.2199662119985 | etot = -13.2825375163345 +491000 ekin = 2.2772449984618 | erot = 2.73950547065074 | epot = -18.2992879857204 | etot = -13.2825375166078 +492000 ekin = 2.26670396933619 | erot = 2.83351832941017 | epot = -18.3827598156809 | etot = -13.2825375169346 +493000 ekin = 2.26314468313945 | erot = 2.91977614256862 | epot = -18.4654583429805 | etot = -13.2825375172724 +494000 ekin = 2.26577113860128 | erot = 2.99399214337922 | epot = -18.5423007995586 | etot = -13.2825375175781 +495000 ekin = 2.27355094490557 | erot = 3.05259857148999 | epot = -18.6086870342097 | etot = -13.2825375178141 +496000 ekin = 2.28538641730899 | erot = 3.09313022190335 | epot = -18.6610541571706 | etot = -13.2825375179582 +497000 ekin = 2.3002347482288 | erot = 3.1144407210763 | epot = -18.6972129873049 | etot = -13.2825375179998 +498000 ekin = 2.3171936593925 | erot = 3.11678508300488 | epot = -18.7165162603363 | etot = -13.2825375179389 +499000 ekin = 2.33554254161235 | erot = 3.10178716719771 | epot = -18.7198672265934 | etot = -13.2825375177834 +500000 ekin = 2.31317350059265 | erot = 3.05449093047628 | epot = -18.6502019677268 | etot = -13.2825375366579 +501000 ekin = 2.31231722972123 | erot = 3.00810318076113 | epot = -18.6029579372101 | etot = -13.2825375267278 +502000 ekin = 2.3899963895355 | erot = 2.98467042894116 | epot = -18.657204342111 | etot = -13.2825375236343 +503000 ekin = 2.41312387633379 | erot = 2.93091691357846 | epot = -18.6265783132594 | etot = -13.2825375233471 +504000 ekin = 2.43600229237452 | erot = 2.88130858481333 | epot = -18.5998484003212 | etot = -13.2825375231333 +505000 ekin = 2.45757791196529 | erot = 2.8401186666586 | epot = -18.5802341016713 | etot = -13.2825375230474 +506000 ekin = 2.47627134224398 | erot = 2.81025901806717 | epot = -18.5690678834509 | etot = -13.2825375231397 +507000 ekin = 2.48985246050699 | erot = 2.79268587932984 | epot = -18.5650758632795 | etot = -13.2825375234427 +508000 ekin = 2.49542483825493 | erot = 2.78597986937444 | epot = -18.5639422315766 | etot = -13.2825375239472 +509000 ekin = 2.48963204750428 | erot = 2.78630577995571 | epot = -18.5584753520407 | etot = -13.2825375245807 +510000 ekin = 2.4691743887688 | erot = 2.78796571282341 | epot = -18.5396776267959 | etot = -13.2825375252037 +511000 ekin = 2.43159454918128 | erot = 2.78459744696608 | epot = -18.4987295217946 | etot = -13.2825375256472 +512000 ekin = 2.37609227916261 | erot = 2.77073697944887 | epot = -18.4293667843926 | etot = -13.2825375257811 +513000 ekin = 2.30402039322225 | erot = 2.74317280237148 | epot = -18.3297307211636 | etot = -13.2825375255699 +514000 ekin = 2.21884081242786 | erot = 2.7015541486614 | epot = -18.2029324861651 | etot = -13.2825375250758 +515000 ekin = 2.12561338171218 | erot = 2.64810551843191 | epot = -18.056256424559 | etot = -13.2825375244149 +516000 ekin = 2.03029958566718 | erot = 2.58673985991495 | epot = -17.8995769692823 | etot = -13.2825375237002 +517000 ekin = 1.93914577197132 | erot = 2.5220605431355 | epot = -17.7437438381168 | etot = -13.28253752301 +518000 ekin = 1.85826662413893 | erot = 2.45858700715527 | epot = -17.5993911536849 | etot = -13.2825375223908 +519000 ekin = 1.79333215326611 | erot = 2.40035341708905 | epot = -17.476223092216 | etot = -13.2825375218608 +520000 ekin = 1.74929005171215 | erot = 2.35078235677519 | epot = -17.3826099299227 | etot = -13.2825375214353 +521000 ekin = 1.73007209347361 | erot = 2.31266171841647 | epot = -17.3252713330271 | etot = -13.282537521137 +522000 ekin = 1.73822781685003 | erot = 2.28811557190088 | epot = -17.3088809097447 | etot = -13.2825375209937 +523000 ekin = 1.77456624775216 | erot = 2.27850834583591 | epot = -17.3356121146208 | etot = -13.2825375210327 +524000 ekin = 1.8379045851724 | erot = 2.28429322274985 | epot = -17.4047353291923 | etot = -13.28253752127 +525000 ekin = 1.92500868751529 | erot = 2.30484700359158 | epot = -17.5123932128129 | etot = -13.282537521706 +526000 ekin = 2.03075780261764 | erot = 2.33833465322237 | epot = -17.6516299781653 | etot = -13.2825375223253 +527000 ekin = 2.14850843909257 | erot = 2.38164040104111 | epot = -17.8126863632292 | etot = -13.2825375230955 +528000 ekin = 2.2706009665318 | erot = 2.43041424714547 | epot = -17.9835527376429 | etot = -13.2825375239656 +529000 ekin = 2.38896012867467 | erot = 2.47931387509597 | epot = -18.150811528629 | etot = -13.2825375248584 +530000 ekin = 2.4957694053979 | erot = 2.52254117019752 | epot = -18.3008481012612 | etot = -13.2825375256658 +531000 ekin = 2.58420744224834 | erot = 2.55472238423688 | epot = -18.4214673527446 | etot = -13.2825375262593 +532000 ekin = 2.64918587021021 | erot = 2.57201883159204 | epot = -18.5037422283274 | etot = -13.2825375265252 +533000 ekin = 2.68793333158334 | erot = 2.57313230806675 | epot = -18.5436031660632 | etot = -13.2825375264131 +534000 ekin = 2.7002120821811 | erot = 2.55975253143246 | epot = -18.5425021395846 | etot = -13.2825375259711 +535000 ekin = 2.68802701636055 | erot = 2.5361501485681 | epot = -18.5067146902622 | etot = -13.2825375253335 +536000 ekin = 2.65489019113613 | erot = 2.50801671119336 | epot = -18.4454444269979 | etot = -13.2825375246684 +537000 ekin = 2.60490332064252 | erot = 2.481023337825 | epot = -18.3684641825809 | etot = -13.2825375241133 +538000 ekin = 2.54198784535114 | erot = 2.45965628954573 | epot = -18.2841816578421 | etot = -13.2825375229452 +539000 ekin = 2.47150013363699 | erot = 2.44756195577151 | epot = -18.2015996123808 | etot = -13.2825375229723 +540000 ekin = 2.39647534123056 | erot = 2.44525435897827 | epot = -18.124267223265 | etot = -13.2825375230561 +541000 ekin = 2.31786635163547 | erot = 2.45130088246703 | epot = -18.0517047572224 | etot = -13.2825375231199 +542000 ekin = 2.23702678127242 | erot = 2.46423888155736 | epot = -17.9838031859226 | etot = -13.2825375230928 +543000 ekin = 2.15612181944835 | erot = 2.4831366740889 | epot = -17.9217960164714 | etot = -13.2825375229342 +544000 ekin = 2.07836492813028 | erot = 2.50789688702757 | epot = -17.8687993378082 | etot = -13.2825375226504 +545000 ekin = 2.0079425836599 | erot = 2.5391884088184 | epot = -17.8296685147796 | etot = -13.2825375223013 +546000 ekin = 1.94957099406152 | erot = 2.57800819606447 | epot = -17.8101167121046 | etot = -13.2825375219786 +547000 ekin = 1.90776242425117 | erot = 2.62501532095444 | epot = -17.8153152669927 | etot = -13.2825375217871 +548000 ekin = 1.88600984704774 | erot = 2.67988146407457 | epot = -17.8484288329186 | etot = -13.2825375217963 +549000 ekin = 1.88615242684612 | erot = 2.7409037562111 | epot = -17.90959370508 | etot = -13.2825375220228 +550000 ekin = 1.90811801075785 | erot = 2.80501593008068 | epot = -17.9956714632668 | etot = -13.2825375224283 +551000 ekin = 1.95008337619707 | erot = 2.8681680442257 | epot = -18.1007889433631 | etot = -13.2825375229403 +552000 ekin = 2.00893649348012 | erot = 2.92590890431006 | epot = -18.2173829212704 | etot = -13.2825375234803 +553000 ekin = 2.08084803908336 | erot = 2.97396311014114 | epot = -18.3373486732109 | etot = -13.2825375239864 +554000 ekin = 2.16178844740114 | erot = 3.00865361320263 | epot = -18.452979585024 | etot = -13.2825375244202 +555000 ekin = 2.24792031028555 | erot = 3.02713377655537 | epot = -18.5575916115995 | etot = -13.2825375247586 +556000 ekin = 2.3358895304513 | erot = 3.02749801452678 | epot = -18.6459250699588 | etot = -13.2825375249808 +557000 ekin = 2.42273135016537 | erot = 3.0079937814166 | epot = -18.7132626569264 | etot = -13.2825375253445 +558000 ekin = 2.50467530617043 | erot = 2.96457109815147 | epot = -18.7517839296998 | etot = -13.2825375253779 +559000 ekin = 2.57989829545908 | erot = 2.89795083555213 | epot = -18.7603866561733 | etot = -13.2825375251621 +560000 ekin = 2.64819333039288 | erot = 2.81150114191978 | epot = -18.742231997059 | etot = -13.2825375247463 +561000 ekin = 2.7104101471449 | erot = 2.71050571098959 | epot = -18.7034533823758 | etot = -13.2825375242413 +562000 ekin = 2.76764108182985 | erot = 2.60142670489701 | epot = -18.6516053104994 | etot = -13.2825375237726 +563000 ekin = 2.8204133217691 | erot = 2.4909454000306 | epot = -18.5938962452166 | etot = -13.2825375234169 +564000 ekin = 2.86835957175242 | erot = 2.38512022714126 | epot = -18.536017322071 | etot = -13.2825375231773 +565000 ekin = 2.91050556249757 | erot = 2.28886993106156 | epot = -18.481913016576 | etot = -13.2825375230169 +566000 ekin = 2.94583619535282 | erot = 2.20572382115438 | epot = -18.4340975394231 | etot = -13.2825375229159 +567000 ekin = 2.97364576055568 | erot = 2.13764971286302 | epot = -18.3938329963098 | etot = -13.2825375228911 +568000 ekin = 2.99348659090309 | erot = 2.08490808296841 | epot = -18.360932196845 | etot = -13.2825375229735 +569000 ekin = 3.00487691646457 | erot = 2.04604350397463 | epot = -18.3334579436043 | etot = -13.2825375231651 +570000 ekin = 3.00710556181106 | erot = 2.01819764944608 | epot = -18.3078407346813 | etot = -13.2825375234241 +571000 ekin = 2.99930468666728 | erot = 1.99774357921139 | epot = -18.2795857895585 | etot = -13.2825375236798 +572000 ekin = 2.98076231237764 | erot = 1.98107714037278 | epot = -18.2443769766043 | etot = -13.2825375238539 +573000 ekin = 2.95134611354571 | erot = 1.96535938859269 | epot = -18.1992430260208 | etot = -13.2825375238824 +574000 ekin = 2.91190615156914 | erot = 1.94906161393782 | epot = -18.1435052892334 | etot = -13.2825375237264 +575000 ekin = 2.86455063783071 | erot = 1.93223482559859 | epot = -18.079322986811 | etot = -13.2825375233817 +576000 ekin = 2.81270724054619 | erot = 1.91646454104923 | epot = -18.0117093044799 | etot = -13.2825375228844 +577000 ekin = 2.76090536128439 | erot = 1.9045038205141 | epot = -17.9479467041077 | etot = -13.2825375223092 +578000 ekin = 2.71428886858076 | erot = 1.89991544416371 | epot = -17.8967418344083 | etot = -13.2825375216638 +579000 ekin = 2.67747364109253 | erot = 1.90598531718256 | epot = -17.8659964795852 | etot = -13.2825375213101 +580000 ekin = 2.65399321096934 | erot = 1.92422800253644 | epot = -17.8607587346238 | etot = -13.282537521118 +581000 ekin = 2.64614770784911 | erot = 1.95489680824256 | epot = -17.883582037231 | etot = -13.2825375211393 +582000 ekin = 2.65445309232027 | erot = 1.99685469220196 | epot = -17.9338453059165 | etot = -13.2825375213943 +583000 ekin = 2.67733631605306 | erot = 2.04763712313085 | epot = -18.0075109610395 | etot = -13.2825375218556 +584000 ekin = 2.71054840601244 | erot = 2.10372916960457 | epot = -18.0968150982853 | etot = -13.2825375226683 +585000 ekin = 2.74737763681928 | erot = 2.16073411835811 | epot = -18.1906492785603 | etot = -13.282537523383 +586000 ekin = 2.7813786998355 | erot = 2.21419390100359 | epot = -18.2781101248089 | etot = -13.2825375239698 +587000 ekin = 2.80697388603962 | erot = 2.26053952382245 | epot = -18.3500509341984 | etot = -13.2825375243363 +588000 ekin = 2.82026432869703 | erot = 2.29760845660022 | epot = -18.4004103097634 | etot = -13.2825375244661 +589000 ekin = 2.81926713936076 | erot = 2.32471340247167 | epot = -18.4265180662398 | etot = -13.2825375244073 +590000 ekin = 2.80363912211435 | erot = 2.34232144628174 | epot = -18.4284980926317 | etot = -13.2825375242356 +591000 ekin = 2.77414618244973 | erot = 2.35158565792353 | epot = -18.4082693643883 | etot = -13.282537524015 +592000 ekin = 2.73214162068033 | erot = 2.35397672704535 | epot = -18.3686558715069 | etot = -13.2825375237812 +593000 ekin = 2.67919893301821 | erot = 2.35111989741865 | epot = -18.3128563539823 | etot = -13.2825375235455 +594000 ekin = 2.61691997575019 | erot = 2.34478637079319 | epot = -18.2442438698508 | etot = -13.2825375233074 +595000 ekin = 2.54687226698967 | erot = 2.33692048100541 | epot = -18.1663302710608 | etot = -13.2825375230657 +596000 ekin = 2.47060065847364 | erot = 2.32961421031687 | epot = -18.0827523916134 | etot = -13.2825375228228 +597000 ekin = 2.38967001316585 | erot = 2.32500896595718 | epot = -17.9972165017067 | etot = -13.2825375225837 +598000 ekin = 2.30571268082223 | erot = 2.32515834060408 | epot = -17.9134085437803 | etot = -13.282537522354 +599000 ekin = 2.22046028550116 | erot = 2.33189649118178 | epot = -17.8348942988225 | etot = -13.2825375221395 +600000 ekin = 2.13574370490705 | erot = 2.34673734057022 | epot = -17.7650185674242 | etot = -13.2825375219469 +601000 ekin = 2.05345123937653 | erot = 2.37080533030337 | epot = -17.7067940914646 | etot = -13.2825375217847 +602000 ekin = 1.97544542053429 | erot = 2.40478648031343 | epot = -17.6627694225103 | etot = -13.2825375216626 +603000 ekin = 1.9034510520118 | erot = 2.44889273156788 | epot = -17.6348813051703 | etot = -13.2825375215906 +604000 ekin = 1.83893895945378 | erot = 2.50284547570514 | epot = -17.6243219567308 | etot = -13.2825375215719 +605000 ekin = 1.78304137655287 | erot = 2.56590806869957 | epot = -17.6314869668566 | etot = -13.2825375216041 +606000 ekin = 1.736517005622 | erot = 2.63697396084372 | epot = -17.6560284881414 | etot = -13.2825375216757 +607000 ekin = 1.69978182226254 | erot = 2.71471645486191 | epot = -17.6970357988931 | etot = -13.2825375217686 +608000 ekin = 1.67299629743623 | erot = 2.79777529958915 | epot = -17.7533091188892 | etot = -13.2825375218638 +609000 ekin = 1.65617951190665 | erot = 2.88492902630375 | epot = -17.8236460601579 | etot = -13.2825375219475 +610000 ekin = 1.64931072740771 | erot = 2.97519912008037 | epot = -17.9070473695038 | etot = -13.2825375220157 +611000 ekin = 1.65238727025306 | erot = 3.06785620899647 | epot = -18.0027810013235 | etot = -13.2825375220739 +612000 ekin = 1.66542824834998 | erot = 3.16233835695483 | epot = -18.1103041274379 | etot = -13.2825375221331 +613000 ekin = 1.68843555860806 | erot = 3.25812385028217 | epot = -18.229096931095 | etot = -13.2825375222048 +614000 ekin = 1.72133601882631 | erot = 3.35460405562833 | epot = -18.3584775967531 | etot = -13.2825375222984 +615000 ekin = 1.76392386055006 | erot = 3.45098117167973 | epot = -18.4974425546512 | etot = -13.2825375224214 +616000 ekin = 1.81580855352879 | erot = 3.54618284211553 | epot = -18.6445289182269 | etot = -13.2825375225826 +617000 ekin = 1.87635766444892 | erot = 3.63876572292309 | epot = -18.7976609101672 | etot = -13.2825375227952 +618000 ekin = 1.94461656663335 | erot = 3.72678561706335 | epot = -18.9539397067739 | etot = -13.2825375230772 +619000 ekin = 2.01919440946448 | erot = 3.80764383017264 | epot = -19.1093757630845 | etot = -13.2825375234473 +620000 ekin = 2.09812821732459 | erot = 3.87796751089518 | epot = -19.258633252134 | etot = -13.2825375239142 +621000 ekin = 2.17876896452369 | erot = 3.9336243470245 | epot = -19.3949308360123 | etot = -13.2825375244641 +622000 ekin = 2.25776112944306 | erot = 3.96997899371136 | epot = -19.5102776482054 | etot = -13.282537525051 +623000 ekin = 2.33118920319666 | erot = 3.98244070312544 | epot = -19.5961674319216 | etot = -13.2825375255995 +624000 ekin = 2.39492361710553 | erot = 3.96722578269959 | epot = -19.6446869258275 | etot = -13.2825375260223 +625000 ekin = 2.445122210933 | erot = 3.92212025382369 | epot = -19.6497799910047 | etot = -13.282537526248 +626000 ekin = 2.47876984838125 | erot = 3.84697362716387 | epot = -19.6082810017884 | etot = -13.2825375262432 +627000 ekin = 2.49411681790099 | erot = 3.74375083248538 | epot = -19.5204051764041 | etot = -13.2825375260178 +628000 ekin = 2.49092177716844 | erot = 3.61617309043397 | epot = -19.3896323932121 | etot = -13.2825375256096 +629000 ekin = 2.47048208783205 | erot = 3.46915451631132 | epot = -19.2221741292085 | etot = -13.2825375250651 +630000 ekin = 2.43548970061162 | erot = 3.30827690351569 | epot = -19.0263041285523 | etot = -13.282537524425 +631000 ekin = 2.38975948996613 | erot = 3.13944249320995 | epot = -18.8117395069008 | etot = -13.2825375237248 +632000 ekin = 2.33785618698542 | erot = 2.96869689909723 | epot = -18.5890906090837 | etot = -13.2825375230011 +633000 ekin = 2.28462964544115 | erot = 2.80211551086663 | epot = -18.3692826786082 | etot = -13.2825375223005 +634000 ekin = 2.23467746223165 | erot = 2.64563252187923 | epot = -18.1628475057907 | etot = -13.2825375216799 +635000 ekin = 2.15322765543132 | erot = 2.47835094336846 | epot = -17.9141161495184 | etot = -13.2825375507186 +636000 ekin = 2.04549908133069 | erot = 2.31412508405115 | epot = -17.6421616868109 | etot = -13.2825375214291 +637000 ekin = 2.11104805175097 | erot = 2.29419960731515 | epot = -17.6877852052413 | etot = -13.2825375461752 +638000 ekin = 2.16990019917156 | erot = 2.2679567393031 | epot = -17.7203944764658 | etot = -13.2825375379911 +639000 ekin = 2.15825321743296 | erot = 2.17815663923705 | epot = -17.618947382456 | etot = -13.282537525786 +640000 ekin = 2.18911467644369 | erot = 2.15600946831685 | epot = -17.627661668769 | etot = -13.2825375240084 +641000 ekin = 2.26653815123457 | erot = 2.22106973674797 | epot = -17.7701454241734 | etot = -13.2825375361909 +642000 ekin = 2.3144469471055 | erot = 2.28426426145084 | epot = -17.8812487361676 | etot = -13.2825375276113 +643000 ekin = 2.32966846054207 | erot = 2.32625113868682 | epot = -17.9384571273534 | etot = -13.2825375281245 +644000 ekin = 2.33971908606118 | erot = 2.36941556717976 | epot = -17.9916721817351 | etot = -13.2825375284942 +645000 ekin = 2.34497836839587 | erot = 2.40804261253567 | epot = -18.0355585095904 | etot = -13.2825375286589 +646000 ekin = 2.34716147917123 | erot = 2.43809135045114 | epot = -18.0677903582286 | etot = -13.2825375286062 +647000 ekin = 2.34901351981608 | erot = 2.45765540472021 | epot = -18.0892064529145 | etot = -13.2825375283782 +648000 ekin = 2.35429037962735 | erot = 2.46814608869922 | epot = -18.104973996447 | etot = -13.2825375281204 +649000 ekin = 2.36637490476275 | erot = 2.47306901795835 | epot = -18.1219814507637 | etot = -13.2825375280426 +650000 ekin = 2.38594651024424 | erot = 2.47280388235694 | epot = -18.1412879205825 | etot = -13.2825375279813 +651000 ekin = 2.41290732393566 | erot = 2.46797500557286 | epot = -18.1634198574497 | etot = -13.2825375279412 +652000 ekin = 2.44657292409709 | erot = 2.45942209570518 | epot = -18.1885325477104 | etot = -13.2825375279081 +653000 ekin = 2.48591189131261 | erot = 2.44818643125859 | epot = -18.216635850432 | etot = -13.2825375278608 +654000 ekin = 2.52980786353021 | erot = 2.43558904352257 | epot = -18.2479344348361 | etot = -13.2825375277833 +655000 ekin = 2.57725720746836 | erot = 2.42329690336763 | epot = -18.2830916385098 | etot = -13.2825375276738 +656000 ekin = 2.62745567870598 | erot = 2.41329334491405 | epot = -18.3232865511668 | etot = -13.2825375275468 +657000 ekin = 2.67977157736399 | erot = 2.40771681185305 | epot = -18.3700259166474 | etot = -13.2825375274304 +658000 ekin = 2.73363379229086 | erot = 2.40858022061921 | epot = -18.4247515402698 | etot = -13.2825375273597 +659000 ekin = 2.78837854459658 | erot = 2.41741767328155 | epot = -18.4883337452466 | etot = -13.2825375273685 +660000 ekin = 2.84314536322858 | erot = 2.43497153591091 | epot = -18.5606544265713 | etot = -13.2825375274319 +661000 ekin = 2.89550751715279 | erot = 2.46002725149102 | epot = -18.6380722967303 | etot = -13.2825375280865 +662000 ekin = 2.93874528646413 | erot = 2.48685588461621 | epot = -18.708138699778 | etot = -13.2825375286977 +663000 ekin = 2.9687171942415 | erot = 2.51022783071497 | epot = -18.7614825541983 | etot = -13.2825375292419 +664000 ekin = 2.98246138427311 | erot = 2.52516926734448 | epot = -18.7901681812018 | etot = -13.2825375295842 +665000 ekin = 2.97884445494023 | erot = 2.52787955705445 | epot = -18.7892615416123 | etot = -13.2825375296177 +666000 ekin = 2.95920183353605 | erot = 2.51661508434599 | epot = -18.7583544471906 | etot = -13.2825375293085 +667000 ekin = 2.92742550356365 | erot = 2.49210329858316 | epot = -18.702066330864 | etot = -13.2825375287172 +668000 ekin = 2.88934250717656 | erot = 2.45736670750009 | epot = -18.6292467426517 | etot = -13.282537527975 +669000 ekin = 2.85155010044156 | erot = 2.41708074176435 | epot = -18.5511683694359 | etot = -13.28253752723 +670000 ekin = 2.82014314471955 | erot = 2.37673699551223 | epot = -18.4794176668284 | etot = -13.2825375265966 +671000 ekin = 2.79977472961205 | erot = 2.34183940273354 | epot = -18.4241516586146 | etot = -13.282537526269 +672000 ekin = 2.79293252634008 | erot = 2.31695226011576 | epot = -18.3924223124527 | etot = -13.2825375259969 +673000 ekin = 2.80034442408037 | erot = 2.30554472206325 | epot = -18.3884266720798 | etot = -13.2825375259361 +674000 ekin = 2.82129825256449 | erot = 2.30955451981648 | epot = -18.4133902984753 | etot = -13.2825375260944 +675000 ekin = 2.85361934145821 | erot = 2.32878748968739 | epot = -18.4649443576069 | etot = -13.2825375264613 +676000 ekin = 2.89394924995267 | erot = 2.36084337707399 | epot = -18.5373301540152 | etot = -13.2825375269885 +677000 ekin = 2.93819888436731 | erot = 2.40146056805032 | epot = -18.622196980004 | etot = -13.2825375275863 +678000 ekin = 2.98219881046511 | erot = 2.44527797789796 | epot = -18.7100143165049 | etot = -13.2825375281419 +679000 ekin = 3.0224273551935 | erot = 2.48684948025749 | epot = -18.7918143640021 | etot = -13.2825375285511 +680000 ekin = 3.05660821680256 | erot = 2.52163649378434 | epot = -18.8607822393395 | etot = -13.2825375287526 +681000 ekin = 3.08399348184627 | erot = 2.54671087858252 | epot = -18.913241889164 | etot = -13.2825375287352 +682000 ekin = 3.10527370304788 | erot = 2.56103519408599 | epot = -18.9488464256748 | etot = -13.2825375285409 +683000 ekin = 3.12217420783238 | erot = 2.56530128681684 | epot = -18.970013022889 | etot = -13.2825375282398 +684000 ekin = 3.13689854376774 | erot = 2.56147023258304 | epot = -18.9809063042598 | etot = -13.282537527909 +685000 ekin = 3.1516175207619 | erot = 2.55220833199615 | epot = -18.9863633803528 | etot = -13.2825375275947 +686000 ekin = 3.16825656288024 | erot = 2.5404714195813 | epot = -18.9912655098718 | etot = -13.2825375274103 +687000 ekin = 3.18756268898112 | erot = 2.52861508568613 | epot = -18.9987153019925 | etot = -13.2825375273252 +688000 ekin = 3.20935294724633 | erot = 2.51834078646032 | epot = -19.0102312610592 | etot = -13.2825375273526 +689000 ekin = 3.232603857627 | erot = 2.51058529363817 | epot = -19.0257266787599 | etot = -13.2825375274947 +690000 ekin = 3.25550449412986 | erot = 2.50541094760363 | epot = -19.0434529694767 | etot = -13.2825375277432 +691000 ekin = 3.27559454461619 | erot = 2.50196131507165 | epot = -19.0600933877637 | etot = -13.2825375280759 +692000 ekin = 3.29000453529088 | erot = 2.49851988079962 | epot = -19.0710619445408 | etot = -13.2825375284503 +693000 ekin = 3.29579865376218 | erot = 2.49273974858803 | epot = -19.0710759311567 | etot = -13.2825375288065 +694000 ekin = 3.29036742009323 | erot = 2.48207188557003 | epot = -19.0549768347445 | etot = -13.2825375290813 +695000 ekin = 3.27176421105106 | erot = 2.46431581831664 | epot = -19.018617558596 | etot = -13.2825375292283 +696000 ekin = 3.23887890273548 | erot = 2.43812365834886 | epot = -18.9595400903186 | etot = -13.2825375292342 +697000 ekin = 3.19141377377666 | erot = 2.40329594550704 | epot = -18.8772472483983 | etot = -13.2825375291146 +698000 ekin = 3.12971664175668 | erot = 2.36079934043281 | epot = -18.7730535110947 | etot = -13.2825375289052 +699000 ekin = 3.05458980626054 | erot = 2.31258576039904 | epot = -18.6497130952911 | etot = -13.2825375286315 +700000 ekin = 2.96718102298747 | erot = 2.26139197208619 | epot = -18.511110523382 | etot = -13.2825375283083 +701000 ekin = 2.86896613295136 | erot = 2.21057215459575 | epot = -18.3620758154883 | etot = -13.2825375279412 +702000 ekin = 2.76178671337415 | erot = 2.16397434352371 | epot = -18.2082985844344 | etot = -13.2825375275365 +703000 ekin = 2.6478712031048 | erot = 2.12574771744291 | epot = -18.0561564515416 | etot = -13.2825375309939 +704000 ekin = 2.52933762848166 | erot = 2.08674637122766 | epot = -17.8986215283831 | etot = -13.2825375286737 +705000 ekin = 2.41679696536635 | erot = 2.05664012325241 | epot = -17.7559746148874 | etot = -13.2825375262686 +706000 ekin = 2.30501007356423 | erot = 2.0611587655127 | epot = -17.6487063635301 | etot = -13.2825375244532 +707000 ekin = 2.19269241365679 | erot = 2.113750463821 | epot = -17.5889804021149 | etot = -13.2825375246371 +708000 ekin = 2.09960598348176 | erot = 2.19681319891601 | epot = -17.57895670939 | etot = -13.2825375269922 +709000 ekin = 2.01320280623464 | erot = 2.28016876647 | epot = -17.5759090980898 | etot = -13.2825375253852 +710000 ekin = 1.93302644427356 | erot = 2.37473228784994 | epot = -17.5902962580752 | etot = -13.2825375259517 +711000 ekin = 1.85957279067715 | erot = 2.47358324929754 | epot = -17.6156935666084 | etot = -13.2825375266337 +712000 ekin = 1.79282630268912 | erot = 2.56690430142539 | epot = -17.642268131402 | etot = -13.2825375272875 +713000 ekin = 1.73341814876089 | erot = 2.64462400340569 | epot = -17.6605796799123 | etot = -13.2825375277457 +714000 ekin = 1.68328438252143 | erot = 2.69817364688335 | epot = -17.6639955572831 | etot = -13.2825375278783 +715000 ekin = 1.64594117648568 | erot = 2.72207244107394 | epot = -17.6505511452113 | etot = -13.2825375276517 +716000 ekin = 1.62610172701181 | erot = 2.71479815151566 | epot = -17.6234374056764 | etot = -13.282537527149 +717000 ekin = 1.62864489627545 | erot = 2.67867233618631 | epot = -17.589854758993 | etot = -13.2825375265313 +718000 ekin = 1.65730138310094 | erot = 2.6189183926284 | epot = -17.5587573016927 | etot = -13.2825375259634 +719000 ekin = 1.71360335058015 | erot = 2.54235654223589 | epot = -17.5384974183669 | etot = -13.2825375255509 +720000 ekin = 1.79650653909672 | erot = 2.45621436685583 | epot = -17.5352584312718 | etot = -13.2825375253192 +721000 ekin = 1.90273489852489 | erot = 2.36731439641998 | epot = -17.5525868201814 | etot = -13.2825375252366 +722000 ekin = 2.02756635877135 | erot = 2.28163864595547 | epot = -17.5917425299821 | etot = -13.2825375252553 +723000 ekin = 2.16566245424335 | erot = 2.20411346294851 | epot = -17.6523134425365 | etot = -13.2825375253446 +724000 ekin = 2.31164907977026 | erot = 2.13844446404667 | epot = -17.7326310693194 | etot = -13.2825375255025 +725000 ekin = 2.46036017286876 | erot = 2.0869120441014 | epot = -17.8298097427178 | etot = -13.2825375257477 +726000 ekin = 2.60683496355671 | erot = 2.05013619406281 | epot = -17.9395086837224 | etot = -13.2825375261029 +727000 ekin = 2.74622028398704 | erot = 2.02690424050256 | epot = -18.0556620510616 | etot = -13.282537526572 +728000 ekin = 2.87374866259628 | erot = 2.01419303066656 | epot = -18.1704792203877 | etot = -13.2825375271249 +729000 ekin = 2.98490085178579 | erot = 2.00751009694371 | epot = -18.27494847642 | etot = -13.2825375276905 +730000 ekin = 3.07576690667731 | erot = 2.00160558070566 | epot = -18.359910015553 | etot = -13.28253752817 +731000 ekin = 3.14351022574244 | erot = 1.99146923020489 | epot = -18.4175169844133 | etot = -13.282537528466 +732000 ekin = 3.18676307284264 | erot = 1.97337750697634 | epot = -18.4426781083327 | etot = -13.2825375285137 +733000 ekin = 3.20579220152253 | erot = 1.9456870659553 | epot = -18.4340167957808 | etot = -13.282537528303 +734000 ekin = 3.20238921812918 | erot = 1.90917251422492 | epot = -18.3940992602234 | etot = -13.2825375278693 +735000 ekin = 3.17951096479738 | erot = 1.86680153237891 | epot = -18.3288500244819 | etot = -13.2825375273056 +736000 ekin = 3.14073865389039 | erot = 1.8230058759971 | epot = -18.2462820565793 | etot = -13.2825375266918 +737000 ekin = 3.08984658437012 | erot = 1.78292393032115 | epot = -18.1553080407961 | etot = -13.2825375261048 +738000 ekin = 3.03043228101277 | erot = 1.75161934959083 | epot = -18.0645891562027 | etot = -13.2825375255991 +739000 ekin = 2.96566842757407 | erot = 1.73346651117868 | epot = -17.9816724639599 | etot = -13.2825375252071 +740000 ekin = 2.89817088986259 | erot = 1.73175552877345 | epot = -17.912463943576 | etot = -13.28253752494 +741000 ekin = 2.82995232211993 | erot = 1.74850528634245 | epot = -17.8609951332633 | etot = -13.282537524801 +742000 ekin = 2.76247533972923 | erot = 1.78434362386512 | epot = -17.8293564883915 | etot = -13.2825375247972 +743000 ekin = 2.69668176519633 | erot = 1.83847103681881 | epot = -17.8176903269097 | etot = -13.2825375248946 +744000 ekin = 2.6331144461464 | erot = 1.90875045568272 | epot = -17.8244024269328 | etot = -13.2825375251037 +745000 ekin = 2.5719649351672 | erot = 1.99171779991018 | epot = -17.8462202604955 | etot = -13.2825375254181 +746000 ekin = 2.51311596152491 | erot = 2.0826421561814 | epot = -17.8782956435303 | etot = -13.282537525824 +747000 ekin = 2.45621024026481 | erot = 2.17571767245968 | epot = -17.9144654390156 | etot = -13.2825375262911 +748000 ekin = 2.4007641204603 | erot = 2.26445242853415 | epot = -17.9477540757611 | etot = -13.2825375267666 +749000 ekin = 2.34635697390621 | erot = 2.34231237598165 | epot = -17.9712068770626 | etot = -13.2825375271748 +750000 ekin = 2.29290375451926 | erot = 2.40359513867759 | epot = -17.9790364206262 | etot = -13.2825375274293 +751000 ekin = 2.24097207239074 | erot = 2.44437862835496 | epot = -17.9678882282051 | etot = -13.2825375274594 +752000 ekin = 2.19206377659927 | erot = 2.46328788147024 | epot = -17.9378891852944 | etot = -13.2825375272249 +753000 ekin = 2.01910736680425 | erot = 2.37844688257153 | epot = -17.6800917192355 | etot = -13.2825374698597 +754000 ekin = 2.03397419758721 | erot = 2.38379927539831 | epot = -17.7003109699574 | etot = -13.2825374969719 +755000 ekin = 2.10287082583243 | erot = 2.42269050537392 | epot = -17.808098775342 | etot = -13.2825374441357 +756000 ekin = 2.09556625459035 | erot = 2.40575096267731 | epot = -17.7838546607744 | etot = -13.2825374435067 +757000 ekin = 2.11013463605079 | erot = 2.39174642208689 | epot = -17.7844185011481 | etot = -13.2825374430104 +758000 ekin = 2.14991880608121 | erot = 2.38537981475823 | epot = -17.8178360635602 | etot = -13.2825374427207 +759000 ekin = 2.21691275096553 | erot = 2.38948785856312 | epot = -17.8889380522097 | etot = -13.2825374426811 +760000 ekin = 2.31141054899228 | erot = 2.40468264922822 | epot = -17.9986306411391 | etot = -13.2825374429186 +761000 ekin = 2.43175472397619 | erot = 2.42917556867249 | epot = -18.1434677360907 | etot = -13.282537443442 +762000 ekin = 2.57423243283704 | erot = 2.45878794779634 | epot = -18.3155578248644 | etot = -13.2825374442311 +763000 ekin = 2.73317609373997 | erot = 2.48721280702134 | epot = -18.5029263459876 | etot = -13.2825374452263 +764000 ekin = 2.90131643326679 | erot = 2.50663479900723 | epot = -18.690488678594 | etot = -13.28253744632 +765000 ekin = 3.07040159566699 | erot = 2.50879317366612 | epot = -18.8617322166939 | etot = -13.2825374473608 +766000 ekin = 3.23203071048149 | erot = 2.48644536532744 | epot = -19.0010135239876 | etot = -13.2825374481786 +767000 ekin = 3.37856609507255 | erot = 2.43498273995184 | epot = -19.0960862836549 | etot = -13.2825374486305 +768000 ekin = 3.50392633330507 | erot = 2.35374465383522 | epot = -19.1402084357865 | etot = -13.2825374486462 +769000 ekin = 3.60408080015212 | erot = 2.24656658386371 | epot = -19.1331848322651 | etot = -13.2825374482493 +770000 ekin = 3.67731902122504 | erot = 2.12129309978206 | epot = -19.0811495685446 | etot = -13.2825374475374 +771000 ekin = 3.72500466537174 | erot = 1.98803922980452 | epot = -18.9955813418785 | etot = -13.2825374467023 +772000 ekin = 3.73784328897891 | erot = 1.84847100615872 | epot = -18.8688517432933 | etot = -13.2825374481557 +773000 ekin = 3.73518377850858 | erot = 1.74399251375944 | epot = -18.761713737683 | etot = -13.2825374454149 +774000 ekin = 3.73326270400355 | erot = 1.69319142559955 | epot = -18.7089915837464 | etot = -13.2825374541433 +775000 ekin = 3.70600761043796 | erot = 1.6566239979388 | epot = -18.6451690563952 | etot = -13.2825374480184 +776000 ekin = 3.66620956029523 | erot = 1.65229490555453 | epot = -18.6010419136787 | etot = -13.282537447829 +777000 ekin = 3.61649590749819 | erot = 1.68124406448108 | epot = -18.5802774198126 | etot = -13.2825374478333 +778000 ekin = 3.55892172037955 | erot = 1.74156460696009 | epot = -18.5830237753754 | etot = -13.2825374480357 +779000 ekin = 3.49505249872284 | erot = 1.82861083535278 | epot = -18.6062007829277 | etot = -13.2825374488521 +780000 ekin = 3.42606052970244 | erot = 1.93200454593087 | epot = -18.6406025252668 | etot = -13.2825374496335 +781000 ekin = 3.35141348725842 | erot = 2.04005284573706 | epot = -18.6740037834645 | etot = -13.2825374504691 +782000 ekin = 3.2700234367696 | erot = 2.14152553729048 | epot = -18.6940864252466 | etot = -13.2825374511865 +783000 ekin = 3.18141085684875 | erot = 2.22636120811957 | epot = -18.690309516577 | etot = -13.2825374516087 +784000 ekin = 3.08656488529642 | erot = 2.28735807349748 | epot = -18.6564604104105 | etot = -13.2825374516166 +785000 ekin = 2.98843914069599 | erot = 2.32136711573499 | epot = -18.592343707635 | etot = -13.282537451204 +786000 ekin = 2.89178850824096 | erot = 2.3295414984193 | epot = -18.5038674571453 | etot = -13.2825374504851 +787000 ekin = 2.8023307080712 | erot = 2.31656731751225 | epot = -18.4014354752266 | etot = -13.2825374496432 +788000 ekin = 2.72556137551752 | erot = 2.28924565772307 | epot = -18.2973444820957 | etot = -13.2825374488551 +789000 ekin = 2.6656985022175 | erot = 2.25498711354848 | epot = -18.2032230640058 | etot = -13.2825374482399 +790000 ekin = 2.62507547599935 | erot = 2.22062577794683 | epot = -18.1282387017979 | etot = -13.2825374478518 +791000 ekin = 2.60400664952963 | erot = 2.19166523694291 | epot = -18.0782093341748 | etot = -13.2825374477022 +792000 ekin = 2.60095165935059 | erot = 2.17186849882108 | epot = -18.0553576059557 | etot = -13.282537447784 +793000 ekin = 2.61278727243034 | erot = 2.1630579474879 | epot = -18.0583826680031 | etot = -13.2825374480849 +794000 ekin = 2.63509078851047 | erot = 2.16503786006958 | epot = -18.0826660971656 | etot = -13.2825374485855 +795000 ekin = 2.66245645585368 | erot = 2.1756290014367 | epot = -18.1206229065374 | etot = -13.282537449247 +796000 ekin = 2.68895951870523 | erot = 2.19088748025581 | epot = -18.1623844489478 | etot = -13.2825374499868 +797000 ekin = 2.70892452688332 | erot = 2.2056406086122 | epot = -18.197102586158 | etot = -13.2825374506625 +798000 ekin = 2.71873874100197 | erot = 2.21455364270924 | epot = -18.2158298332998 | etot = -13.2825374495886 +799000 ekin = 2.70000299973817 | erot = 2.2105054534633 | epot = -18.1930459030985 | etot = -13.282537449897 +800000 ekin = 2.65392049094459 | erot = 2.17300546859124 | epot = -18.1094633784201 | etot = -13.2825374188843 +801000 ekin = 2.82505345316557 | erot = 2.13616134654269 | epot = -18.2437522542245 | etot = -13.2825374545162 +802000 ekin = 2.90470228885208 | erot = 2.10953657420558 | epot = -18.2967762804394 | etot = -13.2825374173817 +803000 ekin = 2.96775259915972 | erot = 2.08137573430732 | epot = -18.3316657516683 | etot = -13.2825374182013 +804000 ekin = 3.01419864043949 | erot = 2.05336319944923 | epot = -18.3500992582319 | etot = -13.2825374183431 +805000 ekin = 3.03950260644552 | erot = 2.02738087501351 | epot = -18.3494208998051 | etot = -13.2825374183461 +806000 ekin = 3.04147612131243 | erot = 2.00524180159513 | epot = -18.3292553411016 | etot = -13.2825374181941 +807000 ekin = 3.02009152298814 | erot = 1.98876426014739 | epot = -18.2913932010452 | etot = -13.2825374179097 +808000 ekin = 2.97716861753119 | erot = 1.97979280799342 | epot = -18.2394988430722 | etot = -13.2825374175476 +809000 ekin = 2.91576405138726 | erot = 1.98007542312432 | epot = -18.1783768916846 | etot = -13.282537417173 +810000 ekin = 2.83951999042134 | erot = 1.99102014259852 | epot = -18.1130775498589 | etot = -13.282537416839 +811000 ekin = 2.75216924199515 | erot = 2.01344070753323 | epot = -18.0481473661025 | etot = -13.2825374165741 +812000 ekin = 2.65727213726343 | erot = 2.04739495988655 | epot = -17.987204513533 | etot = -13.282537416383 +813000 ekin = 2.55815479837528 | erot = 2.09215794771562 | epot = -17.9328501623443 | etot = -13.2825374162534 +814000 ekin = 2.4579662372483 | erot = 2.14630993623329 | epot = -17.8868135896497 | etot = -13.2825374161681 +815000 ekin = 2.35976627216073 | erot = 2.20788718914275 | epot = -17.8501908774147 | etot = -13.2825374161112 +816000 ekin = 2.26657574981526 | erot = 2.27454135627298 | epot = -17.8236545221636 | etot = -13.2825374160753 +817000 ekin = 2.18134946483051 | erot = 2.3436713345316 | epot = -17.8075582154243 | etot = -13.2825374160622 +818000 ekin = 2.10686415434699 | erot = 2.41251844145424 | epot = -17.8019200118806 | etot = -13.2825374160794 +819000 ekin = 2.04554497125477 | erot = 2.47824070198672 | epot = -17.8063230893767 | etot = -13.2825374161352 +820000 ekin = 1.99927680186843 | erot = 2.53799486411919 | epot = -17.8198090822204 | etot = -13.2825374162328 +821000 ekin = 1.96925307966866 | erot = 2.58905270243613 | epot = -17.840843198472 | etot = -13.2825374163673 +822000 ekin = 1.95590272109404 | erot = 2.62895986973405 | epot = -17.8674000073523 | etot = -13.2825374165242 +823000 ekin = 1.95890926741904 | erot = 2.65572860619527 | epot = -17.8971752902976 | etot = -13.2825374166833 +824000 ekin = 1.977310461331 | erot = 2.66804286174235 | epot = -17.9278907398948 | etot = -13.2825374168215 +825000 ekin = 2.00964945329754 | erot = 2.66544750505568 | epot = -17.9576343752703 | etot = -13.2825374169171 +826000 ekin = 2.0541442314356 | erot = 2.64849047615147 | epot = -17.9851721245422 | etot = -13.2825374169552 +827000 ekin = 2.10884212221679 | erot = 2.61877894563757 | epot = -18.0101584847866 | etot = -13.2825374169322 +828000 ekin = 2.17172935733676 | erot = 2.57890618406652 | epot = -18.0331729582634 | etot = -13.2825374168601 +829000 ekin = 2.24077304904372 | erot = 2.5322165119978 | epot = -18.0555269778081 | etot = -13.2825374167666 +830000 ekin = 2.31389012815757 | erot = 2.48241157684725 | epot = -18.0788391216955 | etot = -13.2825374166907 +831000 ekin = 2.38886546625953 | erot = 2.43305573632076 | epot = -18.104458619251 | etot = -13.2825374166707 +832000 ekin = 2.46326915871406 | erot = 2.38708705021977 | epot = -18.1328936256668 | etot = -13.282537416733 +833000 ekin = 2.53443656409172 | erot = 2.34645691970375 | epot = -18.1634309006758 | etot = -13.2825374168804 +834000 ekin = 2.59956439097001 | erot = 2.31199374937919 | epot = -18.1940955574388 | etot = -13.2825374170896 +835000 ekin = 2.65594316002407 | erot = 2.28352232981187 | epot = -18.2220029071513 | etot = -13.2825374173153 +836000 ekin = 2.70130042716651 | erot = 2.26019210855364 | epot = -18.2440299532235 | etot = -13.2825374175034 +837000 ekin = 2.73418787966583 | erot = 2.24090837049561 | epot = -18.2576336677656 | etot = -13.2825374176041 +838000 ekin = 2.75431729315362 | erot = 2.22474076448287 | epot = -18.2615954752233 | etot = -13.2825374175868 +839000 ekin = 2.76274241572831 | erot = 2.21121141264461 | epot = -18.2564912458202 | etot = -13.2825374174473 +840000 ekin = 2.76179432909388 | erot = 2.20041723497348 | epot = -18.2447489812793 | etot = -13.282537417212 +841000 ekin = 2.75470877418902 | erot = 2.1929795872171 | epot = -18.2302257783439 | etot = -13.2825374169378 +842000 ekin = 2.74495192414829 | erot = 2.18982916717498 | epot = -18.2173185080269 | etot = -13.2825374167036 +843000 ekin = 2.73536701720752 | erot = 2.19185320338424 | epot = -18.2097576371796 | etot = -13.2825374165879 +844000 ekin = 2.72739699207957 | erot = 2.19948517299773 | epot = -18.2094195817172 | etot = -13.2825374166399 +845000 ekin = 2.72069680081942 | erot = 2.2123834314525 | epot = -18.2156176491199 | etot = -13.282537416848 +846000 ekin = 2.71335245842044 | erot = 2.22935501274494 | epot = -18.2252448883063 | etot = -13.2825374171409 +847000 ekin = 2.70267547682563 | erot = 2.24859000802352 | epot = -18.2338029022618 | etot = -13.2825374174127 +848000 ekin = 2.68627674917249 | erot = 2.26812231570546 | epot = -18.2369364824441 | etot = -13.2825374175662 +849000 ekin = 2.66300406346419 | erot = 2.28632293043157 | epot = -18.2318644114456 | etot = -13.2825374175499 +850000 ekin = 2.63341305155328 | erot = 2.30223030137244 | epot = -18.218180770297 | etot = -13.2825374173713 +851000 ekin = 2.59966042962012 | erot = 2.31561676234611 | epot = -18.1978146090528 | etot = -13.2825374170866 +852000 ekin = 2.5649330756416 | erot = 2.32681511046273 | epot = -18.1742856028756 | etot = -13.2825374167712 +853000 ekin = 2.53268458711828 | erot = 2.33642702442706 | epot = -18.1516490280431 | etot = -13.2825374164977 +854000 ekin = 2.50591352350999 | erot = 2.34503055401556 | epot = -18.1334814938378 | etot = -13.2825374163123 +855000 ekin = 2.48667404327569 | erot = 2.3529787337437 | epot = -18.1221901932468 | etot = -13.2825374162274 +856000 ekin = 2.47592780438371 | erot = 2.3603420277346 | epot = -18.1188072483454 | etot = -13.2825374162271 +857000 ekin = 2.47367803113421 | erot = 2.36697110010333 | epot = -18.1231865475261 | etot = -13.2825374162886 +858000 ekin = 2.47922391314762 | erot = 2.37260088410896 | epot = -18.1343622136269 | etot = -13.2825374163703 +859000 ekin = 2.49150776537562 | erot = 2.37701216170971 | epot = -18.1510573435355 | etot = -13.2825374164502 +860000 ekin = 2.50937686487663 | erot = 2.38013993767848 | epot = -18.1720542190715 | etot = -13.2825374165164 +861000 ekin = 2.53170635734158 | erot = 2.382118173112 | epot = -18.1963619470209 | etot = -13.2825374165673 +862000 ekin = 2.55742566397641 | erot = 2.38328933411273 | epot = -18.2232524146946 | etot = -13.2825374166054 +863000 ekin = 2.58549482989182 | erot = 2.38419488615669 | epot = -18.2522271326816 | etot = -13.2825374166331 +864000 ekin = 2.61488040894193 | erot = 2.38555368952377 | epot = -18.2829715151176 | etot = -13.2825374166519 +865000 ekin = 2.64455846197211 | erot = 2.38821849293994 | epot = -18.3153143715761 | etot = -13.282537416664 +866000 ekin = 2.67354800293375 | erot = 2.39309523430222 | epot = -18.3491806539087 | etot = -13.2825374166727 +867000 ekin = 2.70096216873101 | erot = 2.40101926625376 | epot = -18.3845188516697 | etot = -13.282537416685 +868000 ekin = 2.72584498237102 | erot = 2.41260829133849 | epot = -18.4209906905118 | etot = -13.2825374168023 +869000 ekin = 2.74685098517846 | erot = 2.42808376703703 | epot = -18.4574721690819 | etot = -13.2825374168664 +870000 ekin = 2.7633451632292 | erot = 2.44707202924713 | epot = -18.492954609437 | etot = -13.2825374169607 +871000 ekin = 2.77488977650291 | erot = 2.46856883210016 | epot = -18.52599602569 | etot = -13.2825374170869 +872000 ekin = 2.78115731189941 | erot = 2.49101078905502 | epot = -18.5547055181929 | etot = -13.2825374172384 +873000 ekin = 2.78190152481948 | erot = 2.51241399948397 | epot = -18.5768529417016 | etot = -13.2825374173982 +874000 ekin = 2.77696693727655 | erot = 2.53063897251365 | epot = -18.5901433273283 | etot = -13.2825374175381 +875000 ekin = 2.76636320238677 | erot = 2.54374754553387 | epot = -18.5926481655429 | etot = -13.2825374176222 +876000 ekin = 2.75040698328634 | erot = 2.55039472458546 | epot = -18.5833391254864 | etot = -13.2825374176146 +877000 ekin = 2.72989722871737 | erot = 2.55017286738757 | epot = -18.5626075135949 | etot = -13.28253741749 +878000 ekin = 2.70625700359845 | erot = 2.54382115285145 | epot = -18.5326155736941 | etot = -13.2825374172442 +879000 ekin = 2.68156506710304 | erot = 2.5332421375899 | epot = -18.4973446215902 | etot = -13.2825374168973 +880000 ekin = 2.65843100587721 | erot = 2.52132217105652 | epot = -18.4622905934235 | etot = -13.2825374164897 +881000 ekin = 2.63972432917675 | erot = 2.51160592655705 | epot = -18.4338676718058 | etot = -13.282537416072 +882000 ekin = 2.62822235346356 | erot = 2.50790034757638 | epot = -18.4186601167335 | etot = -13.2825374156936 +883000 ekin = 2.62626662018779 | erot = 2.51387422610971 | epot = -18.4226782616929 | etot = -13.2825374153954 +884000 ekin = 2.63550251587674 | erot = 2.53269091102144 | epot = -18.4507308421049 | etot = -13.2825374152068 +885000 ekin = 2.65673814602945 | erot = 2.56668643769325 | epot = -18.5059619988685 | etot = -13.2825374151458 +886000 ekin = 2.68991716922188 | erot = 2.61709355073984 | epot = -18.5895481351839 | etot = -13.2825374152222 +887000 ekin = 2.73417552912835 | erot = 2.6838152242605 | epot = -18.7005281688277 | etot = -13.2825374154388 +888000 ekin = 2.78795008305904 | erot = 2.76526591420808 | epot = -18.8357534130565 | etot = -13.2825374157894 +889000 ekin = 2.84912017691373 | erot = 2.85831711202064 | epot = -18.9899747051915 | etot = -13.2825374162572 +890000 ekin = 2.91517691409144 | erot = 2.95839462905156 | epot = -19.1561089599533 | etot = -13.2825374168103 +891000 ekin = 2.98341766730812 | erot = 3.05976765321724 | epot = -19.325722737928 | etot = -13.2825374174026 +892000 ekin = 3.05115351194122 | erot = 3.15603968509377 | epot = -19.4897306150129 | etot = -13.2825374179779 +893000 ekin = 3.11590366932995 | erot = 3.24080527058909 | epot = -19.6392463583964 | etot = -13.2825374184774 +894000 ekin = 3.17554452677574 | erot = 3.30838806048503 | epot = -19.7664700061104 | etot = -13.2825374188496 +895000 ekin = 3.22839008199059 | erot = 3.35454380329715 | epot = -19.8654713043472 | etot = -13.2825374190595 +896000 ekin = 3.27319974841242 | erot = 3.37700709675264 | epot = -19.9327442642579 | etot = -13.2825374190928 +897000 ekin = 3.30912548213112 | erot = 3.37578333286277 | epot = -19.967446233953 | etot = -13.2825374189591 +898000 ekin = 3.33561719165196 | erot = 3.3531309986516 | epot = -19.9712856089931 | etot = -13.2825374186895 +899000 ekin = 3.35230310065721 | erot = 3.31323476899373 | epot = -19.9480752879843 | etot = -13.2825374183334 +900000 ekin = 3.35886034343544 | erot = 3.26162723368974 | epot = -19.9030249950731 | etot = -13.2825374179479 +901000 ekin = 3.35489762596209 | erot = 3.20446448625264 | epot = -19.8418995298029 | etot = -13.2825374175882 +902000 ekin = 3.33988398696538 | erot = 3.14778460706124 | epot = -19.7702060113224 | etot = -13.2825374172958 +903000 ekin = 3.31316641783821 | erot = 3.09687096396604 | epot = -19.6925747988938 | etot = -13.2825374170895 +904000 ekin = 3.27411465308455 | erot = 3.05580881507587 | epot = -19.6124608851232 | etot = -13.2825374169628 +905000 ekin = 3.22240761769978 | erot = 3.02727711778411 | epot = -19.5322221523689 | etot = -13.282537416885 +906000 ekin = 3.15843123273498 | erot = 3.01257047454492 | epot = -19.4535391240911 | etot = -13.2825374168112 +907000 ekin = 3.08369712964382 | erot = 3.01180553940022 | epot = -19.3780400857413 | etot = -13.2825374166972 +908000 ekin = 3.00113487274611 | erot = 3.02423547951158 | epot = -19.3079077687759 | etot = -13.2825374165182 +909000 ekin = 2.91509126886064 | erot = 3.0485809791401 | epot = -19.2462096642835 | etot = -13.2825374162828 +910000 ekin = 2.83091809167562 | erot = 3.08328866526031 | epot = -19.1967441729738 | etot = -13.2825374160379 +911000 ekin = 2.7541604271422 | erot = 3.1266566210814 | epot = -19.1633544640806 | etot = -13.282537415857 +912000 ekin = 2.68982240100996 | erot = 3.1767030385921 | epot = -19.1490628553551 | etot = -13.2825374157531 +913000 ekin = 2.64026279373643 | erot = 3.23106967523778 | epot = -19.1538698849232 | etot = -13.282537415949 +914000 ekin = 2.60494541465082 | erot = 3.28757760697213 | epot = -19.1750604377642 | etot = -13.2825374161413 +915000 ekin = 2.58331294239456 | erot = 3.34356245911015 | epot = -19.2094128182448 | etot = -13.2825374167401 +916000 ekin = 2.57222527647779 | erot = 3.39542630316431 | epot = -19.2501889969159 | etot = -13.2825374172738 +917000 ekin = 2.56717379817942 | erot = 3.43991413449175 | epot = -19.2896253504428 | etot = -13.2825374177716 +918000 ekin = 2.56366862210109 | erot = 3.47431911616615 | epot = -19.3205251564115 | etot = -13.2825374181443 +919000 ekin = 2.55808580304574 | erot = 3.49688251813148 | epot = -19.3375057395072 | etot = -13.28253741833 +920000 ekin = 2.54828083364558 | erot = 3.5070678678649 | epot = -19.3378861198184 | etot = -13.2825374183079 +921000 ekin = 2.53385837590705 | erot = 3.50557961685233 | epot = -19.3219754108608 | etot = -13.2825374181014 +922000 ekin = 2.51606053239869 | erot = 3.49409623216883 | epot = -19.2926941823441 | etot = -13.2825374177766 +923000 ekin = 2.49728908788132 | erot = 3.47476611576438 | epot = -19.2545926210732 | etot = -13.2825374174275 +924000 ekin = 2.48035717202194 | erot = 3.44958564398511 | epot = -19.2124802331591 | etot = -13.2825374171521 +925000 ekin = 2.46765713254659 | erot = 3.41982437264767 | epot = -19.1700189222178 | etot = -13.2825374170235 +926000 ekin = 2.46048446158288 | erot = 3.38566546873097 | epot = -19.1286873473806 | etot = -13.2825374170668 +927000 ekin = 2.45872404317125 | erot = 3.34617863031278 | epot = -19.0874400907354 | etot = -13.2825374172514 +928000 ekin = 2.46097855171065 | erot = 3.29964380838023 | epot = -19.0431597775946 | etot = -13.2825374175038 +929000 ekin = 2.46505358069594 | erot = 3.24413140257229 | epot = -18.991722401002 | etot = -13.2825374177338 +930000 ekin = 2.46859437787823 | erot = 3.17816487157566 | epot = -18.9292966673187 | etot = -13.2825374178649 +931000 ekin = 2.46965047267191 | erot = 3.10127887080617 | epot = -18.8534667613313 | etot = -13.2825374178532 +932000 ekin = 2.4670173255647 | erot = 3.01434778959557 | epot = -18.7639025328451 | etot = -13.2825374176848 +933000 ekin = 2.46031519134382 | erot = 2.9197399878057 | epot = -18.6625925965562 | etot = -13.2825374174067 +934000 ekin = 2.44985996562476 | erot = 2.82081794784481 | epot = -18.5532153305218 | etot = -13.2825374170523 +935000 ekin = 2.436420580333 | erot = 2.72162862765433 | epot = -18.4405866246576 | etot = -13.2825374166703 +936000 ekin = 2.42095423708767 | erot = 2.62651830215161 | epot = -18.3300099555418 | etot = -13.2825374163026 +937000 ekin = 2.40438434932027 | erot = 2.53973621279557 | epot = -18.226657978095 | etot = -13.2825374159791 +938000 ekin = 2.38744919935998 | erot = 2.4651292336249 | epot = -18.135115848703 | etot = -13.2825374157181 +939000 ekin = 2.37062067073867 | erot = 2.40593643839711 | epot = -18.0590945246642 | etot = -13.2825374155285 +940000 ekin = 2.35407564445261 | erot = 2.36465978724872 | epot = -18.0012728471164 | etot = -13.2825374154151 +941000 ekin = 2.33770002396805 | erot = 2.3429775907629 | epot = -17.9632150301122 | etot = -13.2825374153812 +942000 ekin = 2.3211100477539 | erot = 2.34167204177044 | epot = -17.9453195049536 | etot = -13.2825374154293 +943000 ekin = 2.30368578977883 | erot = 2.36056240878928 | epot = -17.9467856141281 | etot = -13.28253741556 +944000 ekin = 2.28462216192276 | erot = 2.39846175869457 | epot = -17.965621336385 | etot = -13.2825374157677 +945000 ekin = 2.2630091294477 | erot = 2.45319770839139 | epot = -17.9987442538757 | etot = -13.2825374160366 +946000 ekin = 2.23795189081835 | erot = 2.52174524491464 | epot = -18.0422345520714 | etot = -13.2825374163384 +947000 ekin = 2.20873145000821 | erot = 2.60050188215201 | epot = -18.0917707487932 | etot = -13.282537416633 +948000 ekin = 2.17498954570766 | erot = 2.68569096156255 | epot = -18.1432179241464 | etot = -13.2825374168762 +949000 ekin = 2.13690579381781 | erot = 2.77382147859291 | epot = -18.1932646894412 | etot = -13.2825374170305 +950000 ekin = 2.09532426392926 | erot = 2.86208910103834 | epot = -18.2399507820441 | etot = -13.2825374170765 +951000 ekin = 2.05179334892108 | erot = 2.94860198731117 | epot = -18.2829327532513 | etot = -13.282537417019 +952000 ekin = 2.00850116617196 | erot = 3.03236285196215 | epot = -18.3234014350193 | etot = -13.2825374168852 +953000 ekin = 1.96811370411823 | erot = 3.11301524923778 | epot = -18.3636663700751 | etot = -13.2825374167191 +954000 ekin = 1.93354422096465 | erot = 3.19043207950452 | epot = -18.4065137170385 | etot = -13.2825374165694 +955000 ekin = 1.90769299354898 | erot = 3.26426019429227 | epot = -18.4544906043215 | etot = -13.2825374164802 +956000 ekin = 1.89319483668346 | erot = 3.3335310510213 | epot = -18.5092633041882 | etot = -13.2825374164834 +957000 ekin = 1.89220136687493 | erot = 3.39641763043281 | epot = -18.5711564139026 | etot = -13.2825374165948 +958000 ekin = 1.90621184327196 | erot = 3.45018116338437 | epot = -18.6389304234696 | etot = -13.2825374168133 +959000 ekin = 1.93595602572738 | erot = 3.49131884016615 | epot = -18.7098122830149 | etot = -13.2825374171214 +960000 ekin = 1.98132739808155 | erot = 3.51589596586286 | epot = -18.7797607814332 | etot = -13.2825374174888 +961000 ekin = 2.04135467404736 | erot = 3.52022622800403 | epot = -18.8441183199515 | etot = -13.2825374179001 +962000 ekin = 2.11395441310799 | erot = 3.50134462367084 | epot = -18.8978364550807 | etot = -13.2825374183019 +963000 ekin = 2.19624676899701 | erot = 3.45688460164827 | epot = -18.9356687892675 | etot = -13.2825374186222 +964000 ekin = 2.28502253915305 | erot = 3.38607259923977 | epot = -18.9536325572173 | etot = -13.2825374188245 +965000 ekin = 2.37703902445876 | erot = 3.290048679397 | epot = -18.9496251223776 | etot = -13.2825374185219 +966000 ekin = 2.47063968725093 | erot = 3.1723513983338 | epot = -18.9255285040288 | etot = -13.2825374184441 +967000 ekin = 2.56372995923146 | erot = 3.03797961445187 | epot = -18.8842469918799 | etot = -13.2825374181965 +968000 ekin = 2.65424153344269 | erot = 2.89333166097639 | epot = -18.8301106122161 | etot = -13.282537417797 +969000 ekin = 2.74102206186552 | erot = 2.74597895251273 | epot = -18.7695384316796 | etot = -13.2825374173014 +970000 ekin = 2.82317857356224 | erot = 2.604190086995 | epot = -18.7099060774559 | etot = -13.2825374168987 +971000 ekin = 2.8994689638118 | erot = 2.4760495859706 | epot = -18.6580559662902 | etot = -13.2825374165078 +972000 ekin = 2.9692788351105 | erot = 2.36783972481189 | epot = -18.6196559761964 | etot = -13.282537416274 +973000 ekin = 3.03160430536472 | erot = 2.2837390116559 | epot = -18.5978807332491 | etot = -13.2825374162285 +974000 ekin = 3.08487810189262 | erot = 2.22552920107224 | epot = -18.5929447193212 | etot = -13.2825374163564 +975000 ekin = 3.12708218339791 | erot = 2.19270938701088 | epot = -18.6023289870154 | etot = -13.2825374166067 +976000 ekin = 3.15606698313496 | erot = 2.18294126797245 | epot = -18.6215456680199 | etot = -13.2825374169125 +977000 ekin = 3.16994500148915 | erot = 2.19267118134068 | epot = -18.6451536000414 | etot = -13.2825374172116 +978000 ekin = 3.16742946230438 | erot = 2.21776877388408 | epot = -18.6677356536463 | etot = -13.2825374174579 +979000 ekin = 3.14804045634032 | erot = 2.25406876454721 | epot = -18.6846466385122 | etot = -13.2825374176247 +980000 ekin = 3.11216367300116 | erot = 2.29776911310777 | epot = -18.6924702038109 | etot = -13.282537417702 +981000 ekin = 3.06099214892659 | erot = 2.3456929996696 | epot = -18.6892225662862 | etot = -13.28253741769 +982000 ekin = 2.99639964718071 | erot = 2.39544433336442 | epot = -18.6743813981403 | etot = -13.2825374175951 +983000 ekin = 2.92078844001815 | erot = 2.44547840699747 | epot = -18.6488042644435 | etot = -13.2825374174279 +984000 ekin = 2.83693459158518 | erot = 2.49508912549767 | epot = -18.6145611342876 | etot = -13.2825374172048 +985000 ekin = 2.74783419632812 | erot = 2.5443043349293 | epot = -18.574675948205 | etot = -13.2825374169476 +986000 ekin = 2.65654531631453 | erot = 2.59369131479764 | epot = -18.5327740477957 | etot = -13.2825374166835 +987000 ekin = 2.56602543639744 | erot = 2.64409903932047 | epot = -18.4926618921587 | etot = -13.2825374164408 +988000 ekin = 2.47897321242724 | erot = 2.69638105728562 | epot = -18.4578916859573 | etot = -13.2825374162445 +989000 ekin = 2.39763961356463 | erot = 2.75059396001095 | epot = -18.4307709898088 | etot = -13.2825374162332 +990000 ekin = 2.32368779513216 | erot = 2.8060334288419 | epot = -18.4122586401602 | etot = -13.2825374161862 +991000 ekin = 2.25825301239778 | erot = 2.86226671700632 | epot = -18.403057145624 | etot = -13.2825374162199 +992000 ekin = 2.20187988804497 | erot = 2.91825634883864 | epot = -18.40267365322 | etot = -13.2825374163364 +993000 ekin = 2.15452775813786 | erot = 2.97231721272995 | epot = -18.4093823873994 | etot = -13.2825374165316 +994000 ekin = 2.1156117684003 | erot = 3.02214023540268 | epot = -18.4202894205965 | etot = -13.2825374167935 +995000 ekin = 2.0840816135671 | erot = 3.0648940369717 | epot = -18.4315130676401 | etot = -13.2825374171013 +996000 ekin = 2.05854312781033 | erot = 3.09743221589021 | epot = -18.4385127611221 | etot = -13.2825374174216 +997000 ekin = 2.03742523644506 | erot = 3.11662356541409 | epot = -18.4365862195703 | etot = -13.2825374177112 +998000 ekin = 2.0191844917443 | erot = 3.11978989754515 | epot = -18.4215118072117 | etot = -13.2825374179223 +999000 ekin = 2.00252382756565 | erot = 3.10518925660486 | epot = -18.3902505021827 | etot = -13.2825374180121 +1000000 ekin = 1.98658902728357 | erot = 3.07244218051013 | epot = -18.341568625748 | etot = -13.2825374179543 + 1000000 0.088292846 -1.1874188 0.041070751 -1.0221862 -7.1515284e-05 +Loop time of 31.8631 on 4 procs for 1000000 steps with 16 atoms + +Performance: 27116.007 tau/day, 31384.268 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.7557 | 14.198 | 24.52 | 210.8 | 44.56 +Bond | 0.22678 | 0.45105 | 0.74273 | 29.9 | 1.42 +Neigh | 0.00012 | 0.00012675 | 0.00013 | 0.0 | 0.00 +Comm | 2.6837 | 2.8338 | 3.0258 | 7.8 | 8.89 +Output | 2e-05 | 2.75e-05 | 3e-05 | 0.0 | 0.00 +Modify | 0.43472 | 0.8763 | 1.3871 | 38.7 | 2.75 +Other | | 13.5 | | | 42.38 + +Nlocal: 4 ave 7 max 1 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 10.5 ave 12 max 9 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 38.75 ave 63 max 11 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 155 +Ave neighs/atom = 9.6875 +Ave special neighs/atom = 3.75 +Neighbor list builds = 6 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:31 From cbbe449d07a051cb870efd9600e474d99f151623 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 15 Nov 2019 15:59:06 +0000 Subject: [PATCH 022/151] Updated README --- src/USER-CGDNA/README | 74 +++++++++++++++++++++++++------------------ 1 file changed, 44 insertions(+), 30 deletions(-) diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README index 48d6178d13..a57168e53e 100644 --- a/src/USER-CGDNA/README +++ b/src/USER-CGDNA/README @@ -2,12 +2,12 @@ This package contains a LAMMPS implementation of coarse-grained models of DNA, which can be used to model sequence-specific DNA strands. -Please cite [1] and the relevant oxDNA articles in any publication -that uses this package. +Please cite [1] and the relevant oxDNA, oxDNA2 and oxRNA2 articles +in any publication that uses this package. -See the doc pages and [2,3,4] for the individual bond and pair styles. +See the doc pages and [2,3,4,5,6] for the individual bond and pair styles. The packages contains also a new Langevin-type rigid-body integrator, -which has also its own doc page and is explained in [5]. +which has also its own doc page and is explained in [7]. [1] O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, "Coarse-grained simulation of DNA using LAMMPS", @@ -17,24 +17,31 @@ Eur. Phys. J. E 41, 57 (2018). and thermodynamic properties of a coarse-grained DNA model", J. Chem. Phys. 134, 085101 (2011). -[3] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA -self-assembly, DPhil. University of Oxford (2011). +[3] T.E. Ouldridge, "Coarse-grained modelling of DNA and DNA +self-assembly", DPhil. University of Oxford (2011). -[4] B.E. Snodin, F. Randisi, M. Mosayebi, et al., Introducing -Improved Structural Properties and Salt Dependence into a Coarse-Grained -Model of DNA, J. Chem. Phys. 142, 234901 (2015). +[4] B.E. Snodin, F. Randisi, M. Mosayebi, et al., "Introducing +Improved structural properties and salt dependence into a coarse-grained +model of DNA", J. Chem. Phys. 142, 234901 (2015). -[5] R. Davidchack, T. Ouldridge, M. Tretyakov, "New Langevin and +[5] P. Sulc, F. Romano, T.E. Ouldridge, et al., "A nucleotide-level +coarse-grained model of RNA", J. Chem. Phys. 140, 235102 (2014). + +[6] P. Sulc, F. Romano, T.E. Ouldridge, et al., "Sequence-dependent +thermodynamics of a coarse-grained DNA model", +J. Chem. Phys. 137, 135101 (2012). + +[7] R. Davidchack, T. Ouldridge, M. Tretyakov, "New Langevin and gradient thermostats for rigid body dynamics", J. Chem. Phys. 142, 144114 (2015). Example input and data files can be found in -/examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. Python setup -tools which create single straight or helical DNA strands as -well as DNA duplexes or arrays of duplexes can be found in -/examples/USER/cgdna/util/. A technical report with more information -on the models, the structure of the input and data file, the setup tool -and the performance of the LAMMPS-implementation of oxDNA can be found +/examples/USER/cgdna/examples/oxDNA/, /oxDNA2/ and /oxRNA2/. +Python setup tools which create single straight or helical DNA or RNA +strands as well as DNA or RNA duplexes or arrays of duplexes can be +found in /examples/USER/cgdna/util/. A technical report with more +general information on the model, its implementation and performance +as well as the structure of the data and input file can be found in /doc/src/PDF/USER-CGDNA.pdf. IMPORTANT NOTE: This package can only be used if LAMMPS is compiled @@ -54,34 +61,41 @@ oliver d o t henrich a t strath d o t ac d o t uk ** Bond styles provided by this package: -bond_oxdna_fene.cpp: backbone connectivity, a modified FENE potential +bond_oxdna_fene.cpp: backbone connectivity, + a modified FENE potential (see [2,3]) -bond_oxdna2_fene.cpp: corresponding bond style in oxDNA2 (see [3]) +bond_oxdna2_fene.cpp: corresponding bond style in oxDNA2 (see [4]) + +bond_oxrna2_fene.cpp: corresponding bond style in oxRNA2 (see [5]) ** Pair styles provided by this package: -pair_oxdna_excv.cpp: excluded volume interaction between the nucleotides +pair_oxdna_excv.cpp: excluded volume interaction between the nucleotides -pair_oxdna_stk.cpp: stacking interaction between consecutive nucleotides - on the same strand +pair_oxdna_stk.cpp: stacking interaction between consecutive nucleotides + on the same strand -pair_oxdna_hbond.cpp: hydrogen-bonding interaction between complementary - nucleotides on different strands, e.g. A-T and C-G +pair_oxdna_hbond.cpp: hydrogen-bonding interaction between complementary + nucleotides on different strands, e.g. A-T and C-G -pair_oxdna_xstk.cpp: cross-stacking interaction between nucleotides +pair_oxdna_xstk.cpp: cross-stacking interaction between nucleotides -pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides +pair_oxdna_coaxstk.cpp: coaxial stacking interaction between nucleotides +pair_oxdna2_excv.cpp, pair_oxdna2_coaxstk.cpp: + corresponding pair styles in oxDNA2 (see [4]) -pair_oxdna2_excv.cpp, pair_oxdna2_coaxstk.cpp: - corresponding pair styles in oxDNA2 (see [3]) +pair_oxrna2_excv.cpp, pair_oxrna2_stk.cpp, pair_oxrna2_hbond.cpp, +pair_oxrna2_xstk.cpp: + corresponding pair styles in oxDNA2 (see [5]) + +pair_oxdna2_dh.cpp, pair_oxrna2_dh.cpp: + Debye-Hueckel electrostatic interaction between backbone sites -pair_oxdna2_dh.cpp: Debye-Hueckel electrostatic interaction between backbone - sites ** Fixes provided by this package: fix_nve_dotc_langevin.cpp: fix for Langevin-type rigid body integrator "C" - in above Ref. [3] + in above Ref. [7] fix_nve_dot.cpp: NVE-type rigid body integrator without noise From cedcc6fc50902451bd00ee61b2b4069fee7937f4 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 15 Nov 2019 09:27:02 -0700 Subject: [PATCH 023/151] Commit JT 111519 - modified documentation spin (compute and exchange) - modified compute spin for Ts --- .../Eqs/pair_spin_exchange_interaction.jpg | Bin 5940 -> 5554 bytes .../Eqs/pair_spin_exchange_interaction.tex | 8 ++++++-- doc/src/compute_spin.txt | 16 +++++++--------- doc/src/pair_spin_exchange.txt | 5 +++-- src/SPIN/compute_spin.cpp | 3 ++- 5 files changed, 18 insertions(+), 14 deletions(-) diff --git a/doc/src/Eqs/pair_spin_exchange_interaction.jpg b/doc/src/Eqs/pair_spin_exchange_interaction.jpg index c70d8a6554003e37472d648c1944a13ee9d3f859..269be6c155cb006c07035f8b8f4f357ccb2eaf10 100644 GIT binary patch literal 5554 zcmb6-cRZY1)6W)G&n~OC)l1YwyXxvCSUsX7SOkfl2zez4q9h1n2@)l`D2pJ`S1(aR zNJ#V&lBm&nSMHbl-TVIWe!p*?`905>IWu$4@0>X^bDq=j(`f*%r=_a}fIuLii}(Pi 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zlQmOTyHDPSq@RzaaE2Orp;-2W(7EDDpqRd3btt^a-&0;KJ2y-*+e7S3J{LEyM34>G z;;I{oT+JNqHgU^Zvh!7z^X|uKExbFxXhu&y=G4WOt2 z1o17^8vh7I1Ks#R;p*hO2%WV74JN@hfjAwyRwOXbbo3*CRQeVhnN1k^N2N2Kjsh^T dBLdy7%#T}Jskiwn4uu#PSWA?Yw3r@D{1@QG=?MS; diff --git a/doc/src/Eqs/pair_spin_exchange_interaction.tex b/doc/src/Eqs/pair_spin_exchange_interaction.tex index f20b3e5740..8bb58e0885 100644 --- a/doc/src/Eqs/pair_spin_exchange_interaction.tex +++ b/doc/src/Eqs/pair_spin_exchange_interaction.tex @@ -1,11 +1,15 @@ \documentclass[preview]{standalone} \usepackage{varwidth} \usepackage[utf8x]{inputenc} -\usepackage{amsmath,amssymb,amsthm,bm} +\usepackage{amsmath, amssymb, graphics, setspace} + \begin{document} \begin{varwidth}{50in} \begin{equation} - \bm{H}_{ex} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber + H_{ex} = + -\sum_{i,j}^N J_{ij} (r_{ij}) \,\vec{s}_i \cdot \vec{s}_j + %&{\rm ~if~}& \vec{m}_i^I \times \vec{m}_i^F + , \nonumber \end{equation} \end{varwidth} \end{document} diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt index 0824a70dd0..dddbc856c4 100644 --- a/doc/src/compute_spin.txt +++ b/doc/src/compute_spin.txt @@ -24,17 +24,15 @@ compute out_mag all spin :pre Define a computation that calculates magnetic quantities for a system of atoms having spins. -This compute calculates 6 magnetic quantities. - -The three first quantities are the x,y and z coordinates of the total -magnetization. - -The fourth quantity is the norm of the total magnetization. - -The fifth quantity is the magnetic energy. +This compute calculates the following 6 magnetic quantities: +the three first quantities are the x,y and z coordinates of the total +magnetization, :ulb,l +the fourth quantity is the norm of the total magnetization, :l +The fifth quantity is the magnetic energy (in eV), :l The sixth one is referred to as the spin temperature, according -to the work of "(Nurdin)"_#Nurdin1. +to the work of "(Nurdin)"_#Nurdin1. :l +:ule The simplest way to output the results of the compute spin calculation is to define some of the quantities as variables, and to use the thermo and diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index 76a6d508d2..7bc6b5fef7 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -30,14 +30,15 @@ pairs of magnetic spins: :c,image(Eqs/pair_spin_exchange_interaction.jpg) where si and sj are two neighboring magnetic spins of two particles, -rij = ri - rj is the inter-atomic distance between the two particles, +rij = |ri - rj| is the inter-atomic distance between the two particles, and J(rij) is a function defining the intensity and the sign of the exchange interaction for different neighboring shells. This function is defined as: :c,image(Eqs/pair_spin_exchange_function.jpg) where a, b and d are the three constant coefficients defined in the associated -"pair_coeff" command (see below for more explanations). +"pair_coeff" command, and Rc is the radius cutoff associated to +the pair interaction (see below for more explanations). The coefficients a, b, and d need to be fitted so that the function above matches with the value of the exchange interaction for the N neighbor shells taken into account. diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 6f1e72ef7e..7d7fb56e1c 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -129,7 +129,8 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; - spintemperature /= (kb*tempdenomtot); + // spintemperature /= (kb*tempdenomtot); + spintemperature /= (2.0*kb*tempdenomtot); vector[0] = magtot[0]; vector[1] = magtot[1]; From f96520ffc65c8f624dc37424ffcd18978dc7e7db Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 15 Nov 2019 17:49:17 +0000 Subject: [PATCH 024/151] Added unique base pairing --- examples/USER/cgdna/README | 17 + .../oxDNA2/unique_bp/data.duplex4.4type | 130 +++ .../oxDNA2/unique_bp/data.duplex4.8type | 130 +++ .../oxDNA2/unique_bp/generate_unique.py | 828 ++++++++++++++++++ .../oxDNA2/unique_bp/in.duplex4.4type | 94 ++ .../oxDNA2/unique_bp/in.duplex4.8type | 94 ++ .../unique_bp/log.07Aug19.duplex4.4type.g++1 | 232 +++++ .../unique_bp/log.07Aug19.duplex4.4type.g++4 | 232 +++++ .../unique_bp/log.07Aug19.duplex4.8type.g++1 | 274 ++++++ .../unique_bp/log.07Aug19.duplex4.8type.g++4 | 274 ++++++ 10 files changed, 2305 insertions(+) create mode 100644 examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type create mode 100644 examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type create mode 100644 examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py create mode 100644 examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type create mode 100644 examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type create mode 100644 examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 create mode 100644 examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 create mode 100644 examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 create mode 100644 examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README index a03490b630..7cbf76fd5a 100644 --- a/examples/USER/cgdna/README +++ b/examples/USER/cgdna/README @@ -55,6 +55,23 @@ are sequence-dependent (cf. keyword 'seqdep' in according pair styles). /******************************************************************************/ +/examples/oxDNA2/unique_bp: + +This example uses atom types 1-8 to model a 13 base pair duplex. +The nucleotide types are assigned as follows: +A = 1,5; C = 2,6; G = 3,7; T = 4,8 +When a large number of atom types is used, this feature allows +quasi-unique base pairing between two individual nucleotides. + +The topology is +A C G T A C G T A C G T A +1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 1 - 2 - 7 - 8 - 1 +| | | | | | | | | | | | | +4 - 3 - 2 - 1 - 8 - 7 - 6 - 5 - 4 - 3 - 6 - 5 - 4 +T G C A T G C A T G C A T + +/******************************************************************************/ + /examples/oxRNA2/duplex4 This is the duplex2 run with the oxRNA2 force field instead of the oxDNA or diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type new file mode 100644 index 0000000000..a8412eef07 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.4type @@ -0,0 +1,130 @@ +# LAMMPS data file +26 atoms +26 ellipsoids +24 bonds + +4 atom types +1 bond types + +# System size +-20.000000 20.000000 xlo xhi +-20.000000 20.000000 ylo yhi +-20.000000 20.000000 zlo zhi + +# Atom-ID, type, position, molecule-ID, ellipsoid flag, density +Atoms + +1 1 -6.000000000000001e-01 0.000000000000000e+00 0.000000000000000e+00 1 1 1 +2 2 -4.957432645895970e-01 -3.379920348381733e-01 3.897628551303122e-01 1 1 1 +3 3 -2.192046146198370e-01 -5.585242491865227e-01 7.795257102606244e-01 1 1 1 +4 4 1.335125603737887e-01 -5.849567473090943e-01 1.169288565390937e+00 1 1 1 +5 1 4.398311230978960e-01 -4.081036426625517e-01 1.559051420521249e+00 1 1 1 +6 2 5.932984957350773e-01 -8.942535970570469e-02 1.948814275651561e+00 1 1 1 +7 3 5.405813207414517e-01 2.603302434705350e-01 2.338577130781873e+00 1 1 1 +8 4 3.000000000000002e-01 5.196152422706634e-01 2.728339985912185e+00 1 1 1 +9 1 -4.483805615185452e-02 5.983222783087083e-01 3.118102841042497e+00 1 1 1 +10 2 -3.740938811152403e-01 4.690988894808181e-01 3.507865696172809e+00 1 1 1 +11 3 -5.733436834716847e-01 1.768531046465427e-01 3.897628551303121e+00 1 1 1 +12 4 -5.733436834716849e-01 -1.768531046465427e-01 4.287391406433434e+00 1 1 1 +13 1 -3.740938811152403e-01 -4.690988894808182e-01 4.677154261563746e+00 1 1 1 +14 4 3.740938811152403e-01 4.690988894808182e-01 4.677154261563746e+00 2 1 1 +15 1 5.733436834716849e-01 1.768531046465427e-01 4.287391406433434e+00 2 1 1 +16 2 5.733436834716849e-01 -1.768531046465426e-01 3.897628551303122e+00 2 1 1 +17 3 3.740938811152403e-01 -4.690988894808181e-01 3.507865696172810e+00 2 1 1 +18 4 4.483805615185462e-02 -5.983222783087085e-01 3.118102841042498e+00 2 1 1 +19 1 -3.000000000000003e-01 -5.196152422706636e-01 2.728339985912186e+00 2 1 1 +20 2 -5.405813207414519e-01 -2.603302434705351e-01 2.338577130781874e+00 2 1 1 +21 3 -5.932984957350776e-01 8.942535970570474e-02 1.948814275651561e+00 2 1 1 +22 4 -4.398311230978962e-01 4.081036426625520e-01 1.559051420521249e+00 2 1 1 +23 1 -1.335125603737888e-01 5.849567473090947e-01 1.169288565390937e+00 2 1 1 +24 2 2.192046146198373e-01 5.585242491865231e-01 7.795257102606246e-01 2 1 1 +25 3 4.957432645895974e-01 3.379920348381736e-01 3.897628551303123e-01 2 1 1 +26 4 6.000000000000006e-01 0.000000000000000e+00 1.110223024625157e-16 2 1 1 + +# Atom-ID, translational, rotational velocity +Velocities + +1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +3 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +4 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +5 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +6 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +7 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +8 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +9 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +10 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +11 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +12 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +13 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +14 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +15 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +16 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +17 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +18 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +19 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +20 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +21 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +22 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +23 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +24 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +25 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +26 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 + +# Atom-ID, shape, quaternion +Ellipsoids + +1 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.555728057861408e-01 0.000000000000000e+00 0.000000000000000e+00 2.947551744109042e-01 +3 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 8.262387743159949e-01 0.000000000000000e+00 0.000000000000000e+00 5.633200580636221e-01 +4 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 6.234898018587335e-01 0.000000000000000e+00 0.000000000000000e+00 7.818314824680299e-01 +5 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 3.653410243663950e-01 0.000000000000000e+00 0.000000000000000e+00 9.308737486442042e-01 +6 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 7.473009358642424e-02 0.000000000000000e+00 0.000000000000000e+00 9.972037971811802e-01 +7 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -2.225209339563144e-01 0.000000000000000e+00 0.000000000000000e+00 9.749279121818237e-01 +8 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -5.000000000000001e-01 0.000000000000000e+00 0.000000000000000e+00 8.660254037844387e-01 +9 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 7.330518718298263e-01 -0.000000000000000e+00 0.000000000000000e+00 -6.801727377709196e-01 +10 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.009688679024190e-01 -0.000000000000000e+00 0.000000000000000e+00 -4.338837391175581e-01 +11 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.888308262251286e-01 -0.000000000000000e+00 0.000000000000000e+00 -1.490422661761745e-01 +12 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.888308262251286e-01 0.000000000000000e+00 0.000000000000000e+00 1.490422661761745e-01 +13 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.009688679024190e-01 0.000000000000000e+00 0.000000000000000e+00 4.338837391175582e-01 +14 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 -4.338837391175582e-01 9.009688679024190e-01 0.000000000000000e+00 +15 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 -1.490422661761746e-01 9.888308262251286e-01 0.000000000000000e+00 +16 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 1.490422661761745e-01 9.888308262251286e-01 -0.000000000000000e+00 +17 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 4.338837391175581e-01 9.009688679024190e-01 -0.000000000000000e+00 +18 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 6.801727377709192e-01 7.330518718298267e-01 0.000000000000000e+00 +19 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 8.660254037844386e-01 5.000000000000001e-01 0.000000000000000e+00 +20 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 9.749279121818235e-01 2.225209339563145e-01 0.000000000000000e+00 +21 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 9.972037971811801e-01 -7.473009358642428e-02 0.000000000000000e+00 +22 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 9.308737486442041e-01 -3.653410243663952e-01 0.000000000000000e+00 +23 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 7.818314824680296e-01 -6.234898018587339e-01 0.000000000000000e+00 +24 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 5.633200580636215e-01 -8.262387743159952e-01 0.000000000000000e+00 +25 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 -2.947551744109044e-01 9.555728057861407e-01 0.000000000000000e+00 +26 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e+00 -0.000000000000000e+00 + +# Bond topology +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 8 9 +9 1 9 10 +10 1 10 11 +11 1 11 12 +12 1 12 13 +13 1 14 15 +14 1 15 16 +15 1 16 17 +16 1 17 18 +17 1 18 19 +18 1 19 20 +19 1 20 21 +20 1 21 22 +21 1 22 23 +22 1 23 24 +23 1 24 25 +24 1 25 26 diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type new file mode 100644 index 0000000000..b4d622ac46 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/data.duplex4.8type @@ -0,0 +1,130 @@ +# LAMMPS data file +26 atoms +26 ellipsoids +24 bonds + +8 atom types +1 bond types + +# System size +-20.000000 20.000000 xlo xhi +-20.000000 20.000000 ylo yhi +-20.000000 20.000000 zlo zhi + +# Atom-ID, type, position, molecule-ID, ellipsoid flag, density +Atoms + +1 1 -6.000000000000001e-01 0.000000000000000e+00 0.000000000000000e+00 1 1 1 +2 2 -4.957432645895970e-01 -3.379920348381733e-01 3.897628551303122e-01 1 1 1 +3 3 -2.192046146198370e-01 -5.585242491865227e-01 7.795257102606244e-01 1 1 1 +4 4 1.335125603737887e-01 -5.849567473090943e-01 1.169288565390937e+00 1 1 1 +5 5 4.398311230978960e-01 -4.081036426625517e-01 1.559051420521249e+00 1 1 1 +6 6 5.932984957350773e-01 -8.942535970570469e-02 1.948814275651561e+00 1 1 1 +7 7 5.405813207414517e-01 2.603302434705350e-01 2.338577130781873e+00 1 1 1 +8 8 3.000000000000002e-01 5.196152422706634e-01 2.728339985912185e+00 1 1 1 +9 1 -4.483805615185452e-02 5.983222783087083e-01 3.118102841042497e+00 1 1 1 +10 2 -3.740938811152403e-01 4.690988894808181e-01 3.507865696172809e+00 1 1 1 +11 7 -5.733436834716847e-01 1.768531046465427e-01 3.897628551303121e+00 1 1 1 +12 8 -5.733436834716849e-01 -1.768531046465427e-01 4.287391406433434e+00 1 1 1 +13 1 -3.740938811152403e-01 -4.690988894808182e-01 4.677154261563746e+00 1 1 1 +14 4 3.740938811152403e-01 4.690988894808182e-01 4.677154261563746e+00 2 1 1 +15 5 5.733436834716849e-01 1.768531046465427e-01 4.287391406433434e+00 2 1 1 +16 6 5.733436834716849e-01 -1.768531046465426e-01 3.897628551303122e+00 2 1 1 +17 3 3.740938811152403e-01 -4.690988894808181e-01 3.507865696172810e+00 2 1 1 +18 4 4.483805615185462e-02 -5.983222783087085e-01 3.118102841042498e+00 2 1 1 +19 5 -3.000000000000003e-01 -5.196152422706636e-01 2.728339985912186e+00 2 1 1 +20 6 -5.405813207414519e-01 -2.603302434705351e-01 2.338577130781874e+00 2 1 1 +21 7 -5.932984957350776e-01 8.942535970570474e-02 1.948814275651561e+00 2 1 1 +22 8 -4.398311230978962e-01 4.081036426625520e-01 1.559051420521249e+00 2 1 1 +23 1 -1.335125603737888e-01 5.849567473090947e-01 1.169288565390937e+00 2 1 1 +24 2 2.192046146198373e-01 5.585242491865231e-01 7.795257102606246e-01 2 1 1 +25 3 4.957432645895974e-01 3.379920348381736e-01 3.897628551303123e-01 2 1 1 +26 4 6.000000000000006e-01 0.000000000000000e+00 1.110223024625157e-16 2 1 1 + +# Atom-ID, translational, rotational velocity +Velocities + +1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +3 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +4 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +5 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +6 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +7 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +8 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +9 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +10 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +11 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +12 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +13 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +14 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +15 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +16 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +17 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +18 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +19 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +20 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +21 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +22 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +23 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +24 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +25 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +26 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 + +# Atom-ID, shape, quaternion +Ellipsoids + +1 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.555728057861408e-01 0.000000000000000e+00 0.000000000000000e+00 2.947551744109042e-01 +3 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 8.262387743159949e-01 0.000000000000000e+00 0.000000000000000e+00 5.633200580636221e-01 +4 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 6.234898018587335e-01 0.000000000000000e+00 0.000000000000000e+00 7.818314824680299e-01 +5 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 3.653410243663950e-01 0.000000000000000e+00 0.000000000000000e+00 9.308737486442042e-01 +6 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 7.473009358642424e-02 0.000000000000000e+00 0.000000000000000e+00 9.972037971811802e-01 +7 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -2.225209339563144e-01 0.000000000000000e+00 0.000000000000000e+00 9.749279121818237e-01 +8 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -5.000000000000001e-01 0.000000000000000e+00 0.000000000000000e+00 8.660254037844387e-01 +9 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 7.330518718298263e-01 -0.000000000000000e+00 0.000000000000000e+00 -6.801727377709196e-01 +10 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.009688679024190e-01 -0.000000000000000e+00 0.000000000000000e+00 -4.338837391175581e-01 +11 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.888308262251286e-01 -0.000000000000000e+00 0.000000000000000e+00 -1.490422661761745e-01 +12 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.888308262251286e-01 0.000000000000000e+00 0.000000000000000e+00 1.490422661761745e-01 +13 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 9.009688679024190e-01 0.000000000000000e+00 0.000000000000000e+00 4.338837391175582e-01 +14 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 -4.338837391175582e-01 9.009688679024190e-01 0.000000000000000e+00 +15 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 -1.490422661761746e-01 9.888308262251286e-01 0.000000000000000e+00 +16 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 1.490422661761745e-01 9.888308262251286e-01 -0.000000000000000e+00 +17 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 4.338837391175581e-01 9.009688679024190e-01 -0.000000000000000e+00 +18 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 6.801727377709192e-01 7.330518718298267e-01 0.000000000000000e+00 +19 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 8.660254037844386e-01 5.000000000000001e-01 0.000000000000000e+00 +20 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 9.749279121818235e-01 2.225209339563145e-01 0.000000000000000e+00 +21 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 9.972037971811801e-01 -7.473009358642428e-02 0.000000000000000e+00 +22 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 9.308737486442041e-01 -3.653410243663952e-01 0.000000000000000e+00 +23 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 7.818314824680296e-01 -6.234898018587339e-01 0.000000000000000e+00 +24 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 0.000000000000000e+00 5.633200580636215e-01 -8.262387743159952e-01 0.000000000000000e+00 +25 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 -2.947551744109044e-01 9.555728057861407e-01 0.000000000000000e+00 +26 1.173984503142341e+00 1.173984503142341e+00 1.173984503142341e+00 -0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e+00 -0.000000000000000e+00 + +# Bond topology +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 5 6 +6 1 6 7 +7 1 7 8 +8 1 8 9 +9 1 9 10 +10 1 10 11 +11 1 11 12 +12 1 12 13 +13 1 14 15 +14 1 15 16 +15 1 16 17 +16 1 17 18 +17 1 18 19 +18 1 19 20 +19 1 20 21 +20 1 21 22 +21 1 22 23 +22 1 23 24 +23 1 24 25 +24 1 25 26 diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py b/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py new file mode 100644 index 0000000000..e5141bc47a --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/generate_unique.py @@ -0,0 +1,828 @@ +#!/usr/bin/env python +""" +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) +------------------------------------------------------------------------- */ +""" +""" +Creates unique base-pairings to avoid asymmetrical H-bonds. + +Modified to create the bead wall setup. +N_BEADS is the number of beads along one direction, the final system will have N_BEADS^2 beads in the wall. N_BEADS should be set to be odd number. +""" + + +#Define number of base-pairs per turn for B-form DNA +N = 10.5 +#Define distance between the big bead and the centre of mass of the last base-pair +BEAD_OFFSET = 2.0 +WALL_PARTICLE_SIZE = 2.0 +N_BEADS = 11 + +#Number of unique base type groups (1-4) ACGT counts as one group +N_BASE_TYPES = 20 + + +""" +Import basic modules +""" +import sys, os, timeit + +from timeit import default_timer as timer +start_time = timer() +""" +Try to import numpy; if failed, import a local version mynumpy +which needs to be provided +""" +try: + import numpy as np +except: + print("numpy not found. Exiting.", file=sys.stderr) + sys.exit(1) + +""" +Check that the required arguments (box offset and size in simulation units +and the sequence file were provided +""" +try: + box_offset = float(sys.argv[1]) + box_length = float(sys.argv[2]) + infile = sys.argv[3] + if len(sys.argv) == 4: + topo = 'strand' + lk = 0 + elif len(sys.argv) == 5: + topo = 'strand' + lk = int(sys.argv[4]) + +except: + print("Usage: %s <%s> <%s> <%s> <%s> " % (sys.argv[0], \ + "box offset", "box length", "file with sequences", "[Lk]"), file=sys.stderr) + sys.exit(1) +box = np.array ([box_length, box_length, box_length]) + +""" +Try to open the file and fail gracefully if file cannot be opened +""" +try: + inp = open (infile, 'r') + inp.close() +except: + print("Could not open file '%s' for reading. \ + Aborting." % infile, file=sys.stderr) + sys.exit(2) + +# return parts of a string +def partition(s, d): + if d in s: + sp = s.split(d, 1) + return sp[0], d, sp[1] + else: + return s, "", "" + +""" +Define the model constants +""" +# set model constants +PI = np.pi +POS_BASE = 0.4 +POS_BACK = -0.4 +EXCL_RC1 = 0.711879214356 +EXCL_RC2 = 0.335388426126 +EXCL_RC3 = 0.52329943261 + +""" +Define auxillary variables for the construction of a helix +""" +# center of the double strand +COM_CENTRE_DS = POS_BASE + 0.2 + +# ideal rise between two consecutive nucleotides on the +# same strand which are to be base paired in a duplex +BASE_BASE = 0.3897628551303122 + +# cutoff distance for overlap check +RC2 = 16 + +# squares of the excluded volume distances for overlap check +RC2_BACK = EXCL_RC1**2 +RC2_BASE = EXCL_RC2**2 +RC2_BACK_BASE = EXCL_RC3**2 + +# enumeration to translate from letters to numbers and vice versa +number_to_base = {1 : 'A', 2 : 'C', 3 : 'G', 4 : 'T'} +base_to_number = {'A' : 1, 'a' : 1, 'C' : 2, 'c' : 2, + 'G' : 3, 'g' : 3, 'T' : 4, 't' : 4} + +# auxillary arrays +positions = [] +a1s = [] +a3s = [] +quaternions = [] + +newpositions = [] +newa1s = [] +newa3s = [] + +basetype = [] +strandnum = [] + +bonds = [] + +""" +Convert local body frame to quaternion DOF +""" +def exyz_to_quat (mya1, mya3): + + mya2 = np.cross(mya3, mya1) + myquat = [1,0,0,0] + + q0sq = 0.25 * (mya1[0] + mya2[1] + mya3[2] + 1.0) + q1sq = q0sq - 0.5 * (mya2[1] + mya3[2]) + q2sq = q0sq - 0.5 * (mya1[0] + mya3[2]) + q3sq = q0sq - 0.5 * (mya1[0] + mya2[1]) + + # some component must be greater than 1/4 since they sum to 1 + # compute other components from it + + if q0sq >= 0.25: + myquat[0] = np.sqrt(q0sq) + myquat[1] = (mya2[2] - mya3[1]) / (4.0*myquat[0]) + myquat[2] = (mya3[0] - mya1[2]) / (4.0*myquat[0]) + myquat[3] = (mya1[1] - mya2[0]) / (4.0*myquat[0]) + elif q1sq >= 0.25: + myquat[1] = np.sqrt(q1sq) + myquat[0] = (mya2[2] - mya3[1]) / (4.0*myquat[1]) + myquat[2] = (mya2[0] + mya1[1]) / (4.0*myquat[1]) + myquat[3] = (mya1[2] + mya3[0]) / (4.0*myquat[1]) + elif q2sq >= 0.25: + myquat[2] = np.sqrt(q2sq) + myquat[0] = (mya3[0] - mya1[2]) / (4.0*myquat[2]) + myquat[1] = (mya2[0] + mya1[1]) / (4.0*myquat[2]) + myquat[3] = (mya3[1] + mya2[2]) / (4.0*myquat[2]) + elif q3sq >= 0.25: + myquat[3] = np.sqrt(q3sq) + myquat[0] = (mya1[1] - mya2[0]) / (4.0*myquat[3]) + myquat[1] = (mya3[0] + mya1[2]) / (4.0*myquat[3]) + myquat[2] = (mya3[1] + mya2[2]) / (4.0*myquat[3]) + + norm = 1.0/np.sqrt(myquat[0]*myquat[0] + myquat[1]*myquat[1] + \ + myquat[2]*myquat[2] + myquat[3]*myquat[3]) + myquat[0] *= norm + myquat[1] *= norm + myquat[2] *= norm + myquat[3] *= norm + + return np.array([myquat[0],myquat[1],myquat[2],myquat[3]]) + +""" +Adds a strand to the system by appending it to the array of previous strands +""" +def add_strands (mynewpositions, mynewa1s, mynewa3s): + overlap = False + + # This is a simple check for each of the particles where for previously + # placed particles i we check whether it overlaps with any of the + # newly created particles j + + print("## Checking for overlaps", file=sys.stdout) + + for i in range(len(positions)): + + p = positions[i] + pa1 = a1s[i] + + for j in range (len(mynewpositions)): + + q = mynewpositions[j] + qa1 = mynewa1s[j] + + # skip particles that are anyway too far away + dr = p - q + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) > RC2: + continue + + # base site and backbone site of the two particles + p_pos_back = p + pa1 * POS_BACK + p_pos_base = p + pa1 * POS_BASE + q_pos_back = q + qa1 * POS_BACK + q_pos_base = q + qa1 * POS_BASE + + # check for no overlap between the two backbone sites + dr = p_pos_back - q_pos_back + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK: + overlap = True + + # check for no overlap between the two base sites + dr = p_pos_base - q_pos_base + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BASE: + overlap = True + + # check for no overlap between backbone site of particle p + # with base site of particle q + dr = p_pos_back - q_pos_base + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK_BASE: + overlap = True + + # check for no overlap between base site of particle p and + # backbone site of particle q + dr = p_pos_base - q_pos_back + dr -= box * np.rint (dr / box) + if np.dot(dr, dr) < RC2_BACK_BASE: + overlap = True + + # exit if there is an overlap + if overlap: + return False + + # append to the existing list if no overlap is found + if not overlap: + + for p in mynewpositions: + positions.append(p) + for p in mynewa1s: + a1s.append (p) + for p in mynewa3s: + a3s.append (p) + # calculate quaternion from local body frame and append + for ia in range(len(mynewpositions)): + mynewquaternions = exyz_to_quat(mynewa1s[ia],mynewa3s[ia]) + quaternions.append(mynewquaternions) + + return True + +""" +Calculate angle of rotation site to site +""" +def get_angle(bp): + #n, minimal number of bases per turn + n = 10.5 + found = False + while found == False: + turns = bp/n + diff = abs( turns - round(turns)) + if diff < 0.03: + found = True + turns = round(turns)+lk + angle = (360*turns)/bp + angle = round (angle,2) + #angle =round( 360/n,2) + elif n > 11.5: + angle = 35.9 + found = True + else: + n += 0.02 + return angle + + +def get_angle2(bp): + turns = bp/N + lk + angle = (360*turns)/bp + + return angle + + + +""" +Returns the rotation matrix defined by an axis and angle +""" +def get_rotation_matrix(axis, anglest, nbp=0): + # The argument anglest can be either an angle in radiants + # (accepted types are float, int or np.float64 or np.float64) + # or a tuple [angle, units] where angle is a number and + # units is a string. It tells the routine whether to use degrees, + # radiants (the default) or base pairs turns. + if not isinstance (anglest, (np.float64, np.float32, float, int)): + if len(anglest) > 1: + if anglest[1] in ["degrees", "deg", "o"]: + angle = (np.pi / 180.) * (anglest[0]) + elif anglest[1] in ["bp"]: + if nbp == 0: + angle = int(anglest[0]) * (np.pi / 180.) * (35.9) + else: + ang = get_angle2(nbp) + angle = int(anglest[0]) * (np.pi / 180.) * (ang) + else: + angle = float(anglest[0]) + else: + angle = float(anglest[0]) + else: + angle = float(anglest) # in degrees (?) + + axis = np.array(axis) + axis /= np.sqrt(np.dot(axis, axis)) + + ct = np.cos(angle) + st = np.sin(angle) + olc = 1. - ct + x, y, z = axis + + return np.array([[olc*x*x+ct, olc*x*y-st*z, olc*x*z+st*y], + [olc*x*y+st*z, olc*y*y+ct, olc*y*z-st*x], + [olc*x*z-st*y, olc*y*z+st*x, olc*z*z+ct]]) + +""" +Generates the position and orientation vectors of a +(single or double) strand from a sequence string +""" +def generate_strand(bp, sequence=None, start_pos=np.array([0, 0, 0]), \ + dir=np.array([0, 0, 1]), perp=False, double=True, rot=0.): + # generate empty arrays + mynewpositions, mynewa1s, mynewa3s = [], [], [] + + # cast the provided start_pos array into a numpy array + start_pos = np.array(start_pos, dtype=float) + + # overall direction of the helix + dir = np.array(dir, dtype=float) + #if sequence == None: + # sequence = np.random.randint(1, 5, bp) + + # the elseif here is most likely redundant + #elif len(sequence) != bp: + # n = bp - len(sequence) + # sequence += np.random.randint(1, 5, n) + # print("sequence is too short, adding %d random bases" % n, file=sys.stderr) + + # normalize direction + dir_norm = np.sqrt(np.dot(dir,dir)) + if dir_norm < 1e-10: + print("direction must be a valid vector,\ + defaulting to (0, 0, 1)", file=sys.stderr) + dir = np.array([0, 0, 1]) + else: dir /= dir_norm + + # find a vector orthogonal to dir to act as helix direction, + # if not provided switch off random orientation + if perp is None or perp is False: + v1 = np.random.random_sample(3) + # comment in to suppress randomised base vector + v1 = [1,0,0] + v1 -= dir * (np.dot(dir, v1)) + v1 /= np.sqrt(sum(v1*v1)) + else: + v1 = perp; + + # generate rotational matrix representing the overall rotation of the helix + R0 = get_rotation_matrix(dir, rot) + + # rotation matrix corresponding to one step along the helix + R = get_rotation_matrix(dir, [1, "bp"],bp) + + # set the vector a1 (backbone to base) to v1 + a1 = v1 + + # apply the global rotation to a1 + a1 = np.dot(R0, a1) + + # set the position of the fist backbone site to start_pos + rb = np.array(start_pos) + + # set a3 to the direction of the helix + a3 = dir + + for i in range(bp): + # work out the position of the centre of mass of the nucleotide + rcom = rb - COM_CENTRE_DS * a1 + + # append to newpositions + mynewpositions.append(rcom) + mynewa1s.append(a1) + mynewa3s.append(a3) + + # if we are not at the end of the helix, we work out a1 and rb for the + # next nucleotide along the helix + if i != bp - 1: + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + # if we are working on a double strand, we do a cycle similar + # to the previous one but backwards + if double == True: + a1 = -a1 + a3 = -dir + R = R.transpose() + for i in range(bp): + rcom = rb - COM_CENTRE_DS * a1 + mynewpositions.append (rcom) + mynewa1s.append (a1) + mynewa3s.append (a3) + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + + #Calculate the positions of the bead wall + + last_base1 = mynewpositions[int( len(mynewpositions)/2 - 1) ] + last_base2 = mynewpositions[int( len(mynewpositions)/2) ] + mid_point = (last_base1 + last_base2) / 2 + + NN = N_BEADS**2 + p1 = [mid_point[0] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[1] - (N_BEADS-1)*WALL_PARTICLE_SIZE, mid_point[2] + BEAD_OFFSET ] + for i in range(N_BEADS): + for j in range(N_BEADS): + position = [ p1[0] + 2*i*WALL_PARTICLE_SIZE, p1[1] + 2*j*WALL_PARTICLE_SIZE, p1[2]] + mynewa1s.append([1,0,0]) + mynewa3s.append([1,0,0]) + mynewpositions.append(position) + + assert (len (mynewpositions) > 0) + + return [mynewpositions, mynewa1s, mynewa3s] + + + +""" +Main function for this script. +Reads a text file with the following format: +- Each line contains the sequence for a single strand (A,C,G,T) +- Lines beginning with the keyword 'DOUBLE' produce double-stranded DNA + +Ex: Two ssDNA (single stranded DNA) +ATATATA +GCGCGCG + +Ex: Two strands, one double stranded, the other single stranded. +DOUBLE AGGGCT +CCTGTA + +""" + +def read_strands(filename): + try: + infile = open (filename) + except: + print("Could not open file '%s'. Aborting." % filename, file=sys.stderr) + sys.exit(2) + + # This block works out the number of nucleotides and strands by reading + # the number of non-empty lines in the input file and the number of letters, + # taking the possible DOUBLE keyword into account. + nstrands, nnucl, nbonds = 0, 0, 0 + lines = infile.readlines() + for line in lines: + line = line.upper().strip() + if len(line) == 0: + continue + if line[:6] == 'DOUBLE': + line = line.split()[1] + length = len(line) + print("## Found duplex of %i base pairs" % length, file=sys.stdout) + nnucl += 2*length + nstrands += 2 + nbonds+= 2*length + + else: + line = line.split()[0] + length = len(line) + print("## Found single strand of %i bases" % length, file=sys.stdout) + nnucl += length + nstrands += 1 + if topo == 'ring': + nbonds =+ length + else: + nbonds += length+1 + # rewind the sequence input file + infile.seek(0) + + print("## nstrands, nnucl = ", nstrands, nnucl, file=sys.stdout) + + # generate the data file in LAMMPS format + try: + out = open ("data.oxdna", "w") + except: + print("Could not open data file for writing. Aborting.", file=sys.stderr) + sys.exit(2) + + lines = infile.readlines() + nlines = len(lines) + i = 1 + myns = 0 + noffset = 1 + + for line in lines: + line = line.upper().strip() + + # skip empty lines + if len(line) == 0: + i += 1 + continue + + # block for duplexes: last argument of the generate function + # is set to 'True' + if line[:6] == 'DOUBLE': + line = line.split()[1] + length = len(line) + seq = [(base_to_number[x]) for x in line] + seq = np.array(seq,dtype=int) + n_a, n_c, n_g, n_t = 0, 0, 0, 0 + for s in range(seq.size): + if seq[s] == 1: + n_a += 1 + elif seq[s] == 2: + n_c += 1 + elif seq[s] ==3: + n_g += 1 + elif seq[s] == 4: + n_t += 1 + smallest_n_bases = n_c + if n_a < n_c: + smallest_n_bases = n_a + if smallest_n_bases > n_t: + smallest_n_bases = n_t + if smallest_n_bases > n_g: + smallest_n_bases = n_g + + if smallest_n_bases < N_BASE_TYPES: + print('## Not enough occurances of base types in the sequence for ' + str(N_BASE_TYPES)) + print('## unique base types, switching to ' + str(smallest_n_bases) + ' unique types') + else: + smallest_n_bases = N_BASE_TYPES + + a, c, g, t = -3, -2, -1, 0 + for s in range(seq.size): + if seq[s] == 1: + if a < (smallest_n_bases*4-3): + a += 4 + else: + a = 1 + seq[s] = a + + elif seq[s] == 2: + if c < (smallest_n_bases*4-2): + c += 4 + else: + c = 2 + seq[s] = c + + elif seq[s] == 3: + if g < (smallest_n_bases*4-1): + g += 4 + else: + g = 3 + seq[s] = g + elif seq[s] == 4: + if t < (smallest_n_bases*4): + t += 4 + else: + t = 4 + seq[s] = t + + + + myns += 1 + + for b in range(length): + basetype.append(seq[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + + + noffset += length + + # create the sequence of the second strand as made of + # complementary bases + #seq2 = [5-s for s in seq] + seq2 = seq + for s in range(seq2.size): + if seq2[s]%4 == 1: + seq2[s] += 3 + elif seq2[s]%4 == 2: + seq2[s] += 1 + elif seq2[s]%4 == 3: + seq2[s] -= 1 + elif seq2[s]%4 == 0: + seq2[s] -= 3 + + #seq2.reverse() + + myns += 1 + + for b in range(length): + basetype.append(seq2[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + + + #create wall bead types + bead_type = 4*smallest_n_bases + 1 + for i in range(N_BEADS**2): + + basetype.append(bead_type) + basetype.append(bead_type) + strandnum.append(bead_type) + strandnum.append(bead_type) + #bonds.append([length, noffset + length]) + #bonds.append([length+1, noffset + length]) + + noffset += length + + print("## Created duplex of %i bases" % (2*length), file=sys.stdout) + + # generate random position of the first nucleotide + com = box_offset + np.random.random_sample(3) * box + # comment out to randomise + com = [0,0,0] + + # generate the random direction of the helix + axis = np.random.random_sample(3) + # comment out to randomise + axis = [0,0,1] + axis /= np.sqrt(np.dot(axis, axis)) + + # use the generate function defined above to create + # the position and orientation vector of the strand + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + else: + newpositions, newa1s, newa3s = generate_strand(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + + # generate a new position for the strand until it does not overlap + # with anything already present + start = timer() + while not add_strands(newpositions, newa1s, newa3s): + com = box_offset + np.random.random_sample(3) * box + axis = np.random.random_sample(3) + axis /= np.sqrt(np.dot(axis, axis)) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + else: + newpositions, newa1s, newa3s = generate_strand(len(line), \ + sequence=seq, dir=axis, start_pos=com, double=True) + print("## Trying %i" % i, file=sys.stdout) + end = timer() + print("## Added duplex of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \ + (2*length, i, nlines, end-start, len(positions), nnucl), file=sys.stdout) + + # block for single strands: last argument of the generate function + # is set to 'False' + else: + length = len(line) + seq = [(base_to_number[x]) for x in line] + + myns += 1 + for b in range(length): + basetype.append(seq[b]) + strandnum.append(myns) + + for b in range(length-1): + bondpair = [noffset + b, noffset + b + 1] + bonds.append(bondpair) + if topo == 'ring': + bondpair = [noffset, noffset + length-1] + bonds.append(bondpair) + noffset += length + + + # generate random position of the first nucleotide + com = box_offset + np.random.random_sample(3) * box + # comment out to randomise + com = [-30,0,0] + + # generate the random direction of the helix + axis = np.random.random_sample(3) + # comment out to randomise + axis = [0,0,1] + axis /= np.sqrt(np.dot(axis, axis)) + + print("## Created single strand of %i bases" % length, file=sys.stdout) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + else: + newpositions, newa1s, newa3s = generate_strand(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + start = timer() + while not add_strands(newpositions, newa1s, newa3s): + com = box_offset + np.random.random_sample(3) * box + axis = np.random.random_sample(3) + axis /= np.sqrt(np.dot(axis, axis)) + if topo == 'ring': + newpositions, newa1s, newa3s = generate_ring(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + + else: + newpositions, newa1s, newa3s = generate_strand(length, \ + sequence=seq, dir=axis, start_pos=com, double=False) + print("## Trying %i" % (i), file=sys.stdout) + end = timer() + print("## Added single strand of %i bases (line %i/%i) in %.2fs, now at %i/%i" % \ + (length, i, nlines, end-start,len(positions), nnucl), file=sys.stdout) + + i += 1 + + # sanity check + #if not len(positions) == nnucl: + # print(len(positions), nnucl) + # raise AssertionError + nnucl = nnucl + (N_BEADS**2) + nbonds -= 4 + + out.write('# LAMMPS data file\n') + out.write('%d atoms\n' % nnucl) + out.write('%d ellipsoids\n' % nnucl) + out.write('%d bonds\n' % nbonds) + out.write('\n') + out.write('%d atom types\n' %bead_type ) + out.write('1 bond types\n') + out.write('\n') + out.write('# System size\n') + out.write('%f %f xlo xhi\n' % (box_offset,box_offset+box_length)) + out.write('%f %f ylo yhi\n' % (box_offset,box_offset+box_length)) + out.write('%f %f zlo zhi\n' % (0,box_length)) + + #out.write('\n') + #out.write('Masses\n') + #out.write('\n') + #out.write('1 3.1575\n') + #out.write('2 3.1575\n') + #out.write('3 3.1575\n') + #out.write('4 3.1575\n') + #out.write('5 3.1575\n') + + # for each nucleotide print a line under the headers + # Atoms, Velocities, Ellipsoids and Bonds + out.write('\n') + out.write(\ + '# Atom-ID, type, position, molecule-ID, ellipsoid flag, density\n') + out.write('Atoms\n') + out.write('\n') + + for i in range(nnucl): + out.write('%d %d %22.15le %22.15le %22.15le %d 1 1\n' \ + % (i+1, basetype[i], \ + positions[i][0], positions[i][1], positions[i][2], \ + strandnum[i])) + + out.write('\n') + out.write('# Atom-ID, translational, rotational velocity\n') + out.write('Velocities\n') + out.write('\n') + + for i in range(nnucl): + out.write("%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n" \ + % (i+1,0.0,0.0,0.0,0.0,0.0,0.0)) + + out.write('\n') + out.write('# Atom-ID, shape, quaternion\n') + out.write('Ellipsoids\n') + out.write('\n') + + for i in range(nnucl): + out.write(\ + "%d %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le %22.15le\n" \ + % (i+1,1.1739845031423408,1.1739845031423408,1.1739845031423408, \ + quaternions[i][0],quaternions[i][1], quaternions[i][2],quaternions[i][3])) + + out.write('\n') + out.write('# Bond topology\n') + out.write('Bonds\n') + out.write('\n') + + for i in range(nbonds): + if i < nbonds-2: + out.write("%d %d %d %d\n" % (i+1,1,bonds[i][0],bonds[i][1])) + #else: + + #out.write("%d %d %d %d\n" % (i+1,2,bonds[i][0],bonds[i][1])) + + out.close() + + print("## Wrote data to 'data.oxdna'", file=sys.stdout) + print("## DONE", file=sys.stdout) + +# call the above main() function, which executes the program +read_strands (infile) + +end_time=timer() +runtime = end_time-start_time +hours = runtime/3600 +minutes = (runtime-np.rint(hours)*3600)/60 +seconds = (runtime-np.rint(hours)*3600-np.rint(minutes)*60)%60 +print("## Total runtime %ih:%im:%.2fs" % (hours,minutes,seconds), file=sys.stdout) diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type new file mode 100644 index 0000000000..0570cf042d --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.4type @@ -0,0 +1,94 @@ +variable number equal 1 +variable ofreq equal 10000 +variable efreq equal 10000 + +variable ntype equal 4 + +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type +mass * 3.1575 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + +label loop +variable base loop ${ntype} + variable basemod equal ${base}%4 + if "${basemod} == 1" then & + "variable comp equal ${base}+3" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then & + "variable comp equal ${base}+1" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10 + +timestep 1e-4 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump_modify out sort id +dump_modify out format line "%d %d %d %13.6le %13.6le %13.6le %d %d %d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le " + +#restart 10000 config0_restart config1_restart + +run 100000 + +#write_restart config.${number}.* + + diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type new file mode 100644 index 0000000000..dae853a113 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/in.duplex4.8type @@ -0,0 +1,94 @@ +variable number equal 1 +variable ofreq equal 10000 +variable efreq equal 10000 + +variable ntype equal 8 + +variable T equal 0.1 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type +mass * 3.1575 + +group all type 1 8 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + +label loop +variable base loop ${ntype} + variable basemod equal ${base}%4 + if "${basemod} == 1" then & + "variable comp equal ${base}+3" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then & + "variable comp equal ${base}+1" & + "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10 + +timestep 1e-4 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump_modify out sort id +dump_modify out format line "%d %d %d %13.6le %13.6le %13.6le %d %d %d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le " + +#restart 10000 config0_restart config1_restart + +run 100000 + +#write_restart config.${number}.* + + diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 new file mode 100644 index 0000000000..d0195dd8e8 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++1 @@ -0,0 +1,232 @@ +LAMMPS (7 Aug 2019) +variable number equal 1 +variable ofreq equal 10000 +variable efreq equal 10000 + +variable ntype equal 4 + +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + 26 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 24 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 6.2e-05 secs + read_data CPU = 0.001124 secs +mass * 3.1575 + +group all type 1 4 +26 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + +label loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 0.2 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 25.0 457145 angmom 10 +fix 2 all langevin 0.1 0.1 25.0 457145 angmom 10 + +timestep 1e-4 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 10000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump out all custom 10000 out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump out all custom 10000 out.1.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump_modify out sort id +dump_modify out format line "%d %d %d %13.6le %13.6le %13.6le %d %d %d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le " + +#restart 10000 config0_restart config1_restart + +run 100000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.63899 + ghost atom cutoff = 5.63899 + binsize = 2.81949, bins = 15 15 15 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.89 | 3.89 | 3.89 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 +10000 ekin = 1.01296379553452 | erot = 1.38476360245491 | epot = -41.9785360036035 | etot = -39.5808086056141 +20000 ekin = 1.75607695499755 | erot = 1.86620102096623 | epot = -41.9558496477913 | etot = -38.3335716718275 +30000 ekin = 2.25878673688255 | erot = 2.60035907744906 | epot = -41.2869827431736 | etot = -36.427836928842 +40000 ekin = 2.11105717434601 | erot = 3.16611217122795 | epot = -40.2762731426449 | etot = -34.999103797071 +50000 ekin = 3.05379083545185 | erot = 2.45050275456902 | epot = -40.3032957287999 | etot = -34.799002138779 +60000 ekin = 3.05154113920288 | erot = 2.52539576708931 | epot = -39.6800099891302 | etot = -34.103073082838 +70000 ekin = 3.23212209366503 | erot = 3.28914763888578 | epot = -40.1240667487288 | etot = -33.602797016178 +80000 ekin = 2.82623224207568 | erot = 2.91292948677805 | epot = -39.0983962904507 | etot = -33.3592345615969 +90000 ekin = 3.05995314905566 | erot = 3.5429982411034 | epot = -39.1646070343971 | etot = -32.561655644238 +100000 ekin = 3.46139546969836 | erot = 4.11704803295073 | epot = -38.5124679837256 | etot = -30.9340244810765 + 100000 0.092303879 -1.5243833 0.043134544 -1.3481182 6.862374e-06 +Loop time of 7.99505 on 1 procs for 100000 steps with 26 atoms + +Performance: 108066.893 tau/day, 12507.742 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.2072 | 7.2072 | 7.2072 | 0.0 | 90.15 +Bond | 0.14292 | 0.14292 | 0.14292 | 0.0 | 1.79 +Neigh | 1.9e-05 | 1.9e-05 | 1.9e-05 | 0.0 | 0.00 +Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 0.20 +Output | 0.001372 | 0.001372 | 0.001372 | 0.0 | 0.02 +Modify | 0.61071 | 0.61071 | 0.61071 | 0.0 | 7.64 +Other | | 0.01714 | | | 0.21 + +Nlocal: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 325 ave 325 max 325 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 325 +Ave neighs/atom = 12.5 +Ave special neighs/atom = 5.07692 +Neighbor list builds = 1 +Dangerous builds = 0 + +#write_restart config.${number}.* + + +Total wall time: 0:00:07 diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 new file mode 100644 index 0000000000..a5647ccd77 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.4type.g++4 @@ -0,0 +1,232 @@ +LAMMPS (7 Aug 2019) +variable number equal 1 +variable ofreq equal 10000 +variable efreq equal 10000 + +variable ntype equal 4 + +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 2.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.4type + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + 26 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 24 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000173 secs + read_data CPU = 0.00242 secs +mass * 3.1575 + +group all type 1 4 +26 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + +label loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.4type loop +variable base loop ${ntype} +variable base loop 4 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.4type loop + +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 0.2 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 25.0 457145 angmom 10 +fix 2 all langevin 0.1 0.1 25.0 457145 angmom 10 + +timestep 1e-4 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 10000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump out all custom 10000 out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump out all custom 10000 out.1.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump_modify out sort id +dump_modify out format line "%d %d %d %13.6le %13.6le %13.6le %d %d %d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le " + +#restart 10000 config0_restart config1_restart + +run 100000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.63899 + ghost atom cutoff = 5.63899 + binsize = 2.81949, bins = 15 15 15 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.499 | 9.682 | 9.864 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 +10000 ekin = 1.20524984175817 | erot = 1.2679122962101 | epot = -41.9183873815797 | etot = -39.4452252436114 +20000 ekin = 1.60856540355485 | erot = 2.64140880508964 | epot = -41.0106168994545 | etot = -36.76064269081 +30000 ekin = 2.821101638199 | erot = 3.06373823252434 | epot = -40.9348041675027 | etot = -35.0499642967793 +40000 ekin = 2.36296917392486 | erot = 3.53353555114673 | epot = -39.5591676362755 | etot = -33.6626629112039 +50000 ekin = 2.93383938780818 | erot = 3.39920211088179 | epot = -40.3602175538497 | etot = -34.0271760551597 +60000 ekin = 2.42811021532829 | erot = 2.75130045540831 | epot = -39.3178531324554 | etot = -34.1384424617188 +70000 ekin = 2.7282200818863 | erot = 3.76502037022117 | epot = -40.5673105068195 | etot = -34.074070054712 +80000 ekin = 2.90877851656705 | erot = 2.43617899356904 | epot = -38.4099618426175 | etot = -33.0650043324814 +90000 ekin = 3.89203816080263 | erot = 2.67194811393274 | epot = -39.1880466354802 | etot = -32.6240603607448 +100000 ekin = 3.98445325397832 | erot = 2.77079124049636 | epot = -39.2805505658488 | etot = -32.5253060713741 + 100000 0.10625209 -1.5603519 0.049561514 -1.3575422 -1.7755557e-05 +Loop time of 7.14827 on 4 procs for 100000 steps with 26 atoms + +Performance: 120868.376 tau/day, 13989.395 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.047776 | 3.0726 | 6.3143 | 172.8 | 42.98 +Bond | 0.00736 | 0.056846 | 0.10864 | 20.7 | 0.80 +Neigh | 1.9e-05 | 1.9e-05 | 1.9e-05 | 0.0 | 0.00 +Comm | 0.30925 | 3.451 | 6.3739 | 157.5 | 48.28 +Output | 0.000896 | 0.0010197 | 0.001301 | 0.5 | 0.01 +Modify | 0.015512 | 0.18417 | 0.37845 | 39.4 | 2.58 +Other | | 0.3826 | | | 5.35 + +Nlocal: 6.5 ave 13 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 19.5 ave 26 max 13 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 123.5 ave 247 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 494 +Ave neighs/atom = 19 +Ave special neighs/atom = 5.07692 +Neighbor list builds = 1 +Dangerous builds = 0 + +#write_restart config.${number}.* + + +Total wall time: 0:00:07 diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 new file mode 100644 index 0000000000..c93943a4c7 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++1 @@ -0,0 +1,274 @@ +LAMMPS (7 Aug 2019) +variable number equal 1 +variable ofreq equal 10000 +variable efreq equal 10000 + +variable ntype equal 8 + +variable T equal 0.1 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + 26 ellipsoids + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 24 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 6.5e-05 secs + read_data CPU = 0.001139 secs +mass * 3.1575 + +group all type 1 8 +26 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + +label loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 5%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 5 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 6%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 6 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 6 7 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 7%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 8%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 0.2 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 25.0 457145 angmom 10 +fix 2 all langevin 0.1 0.1 25.0 457145 angmom 10 + +timestep 1e-4 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 10000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump out all custom 10000 out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump out all custom 10000 out.1.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump_modify out sort id +dump_modify out format line "%d %d %d %13.6le %13.6le %13.6le %d %d %d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le " + +#restart 10000 config0_restart config1_restart + +run 100000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.63899 + ghost atom cutoff = 4.63899 + binsize = 2.31949, bins = 18 18 18 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.905 | 3.905 | 3.905 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 +10000 ekin = 1.0129637955345 | erot = 1.38476360245492 | epot = -41.9785360036034 | etot = -39.580808605614 +20000 ekin = 1.75607695499755 | erot = 1.86620102096618 | epot = -41.9558496477911 | etot = -38.3335716718274 +30000 ekin = 2.25878673688259 | erot = 2.60035907744898 | epot = -41.2869827431736 | etot = -36.427836928842 +40000 ekin = 2.11105717434584 | erot = 3.16611217122799 | epot = -40.2762731426449 | etot = -34.9991037970711 +50000 ekin = 3.05379083545187 | erot = 2.45050275456888 | epot = -40.3032957287998 | etot = -34.7990021387791 +60000 ekin = 3.05154113920291 | erot = 2.5253957670889 | epot = -39.6800099891299 | etot = -34.1030730828381 +70000 ekin = 3.23212209366464 | erot = 3.28914763888543 | epot = -40.1240667487278 | etot = -33.6027970161777 +80000 ekin = 2.82623224207591 | erot = 2.91292948677732 | epot = -39.0983962904496 | etot = -33.3592345615963 +90000 ekin = 3.05995314905694 | erot = 3.54299824110274 | epot = -39.164607034397 | etot = -32.5616556442373 +100000 ekin = 3.46139546969892 | erot = 4.11704803295143 | epot = -38.512467983727 | etot = -30.9340244810767 + 100000 0.092303879 -1.5243833 0.043134544 -1.3481182 6.862374e-06 +Loop time of 7.94086 on 1 procs for 100000 steps with 26 atoms + +Performance: 108804.336 tau/day, 12593.094 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.1507 | 7.1507 | 7.1507 | 0.0 | 90.05 +Bond | 0.14487 | 0.14487 | 0.14487 | 0.0 | 1.82 +Neigh | 6.4e-05 | 6.4e-05 | 6.4e-05 | 0.0 | 0.00 +Comm | 0.032259 | 0.032259 | 0.032259 | 0.0 | 0.41 +Output | 0.003484 | 0.003484 | 0.003484 | 0.0 | 0.04 +Modify | 0.59013 | 0.59013 | 0.59013 | 0.0 | 7.43 +Other | | 0.01934 | | | 0.24 + +Nlocal: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 323 ave 323 max 323 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 323 +Ave neighs/atom = 12.4231 +Ave special neighs/atom = 5.07692 +Neighbor list builds = 4 +Dangerous builds = 0 + +#write_restart config.${number}.* + + +Total wall time: 0:00:07 diff --git a/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 new file mode 100644 index 0000000000..5cda079e9c --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/unique_bp/log.07Aug19.duplex4.8type.g++4 @@ -0,0 +1,274 @@ +LAMMPS (7 Aug 2019) +variable number equal 1 +variable ofreq equal 10000 +variable efreq equal 10000 + +variable ntype equal 8 + +variable T equal 0.1 + +units lj + +dimension 3 + +newton on + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 10 delay 0 check yes + +read_data data.duplex4.8type + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 26 atoms + reading velocities ... + 26 velocities + 26 ellipsoids + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 24 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000232 secs + read_data CPU = 0.002447 secs +mass * 3.1575 + +group all type 1 8 +26 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + +label loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 1%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+3 +variable comp equal 1+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 2%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+1 +variable comp equal 2+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 3%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 4%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 5%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+3 +variable comp equal 5+3 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 5 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 5 8 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 6%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +variable comp equal ${base}+1 +variable comp equal 6+1 +pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 6 ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 6 7 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 7%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop +variable base loop ${ntype} +variable base loop 8 + variable basemod equal ${base}%4 + variable basemod equal 8%4 + if "${basemod} == 1" then "variable comp equal ${base}+3" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" + if "${basemod} == 2" then "variable comp equal ${base}+1" "pair_coeff ${base} ${comp} oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45" +next base +jump in.duplex4.8type loop + +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 0.2 0.815 +pair_coeff * * oxdna2/dh 0.1 0.2 0.815 + +# Langevin dynamics +fix 1 all nve/asphere +fix 2 all langevin ${T} ${T} 25.0 457145 angmom 10 +fix 2 all langevin 0.1 ${T} 25.0 457145 angmom 10 +fix 2 all langevin 0.1 0.1 25.0 457145 angmom 10 + +timestep 1e-4 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 10000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +dump out all custom ${ofreq} out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump out all custom 10000 out.${number}.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump out all custom 10000 out.1.txt id mol type x y z ix iy iz c_quat[1] c_quat[2] c_quat[3] c_quat[4] vx vy vz +dump_modify out sort id +dump_modify out format line "%d %d %d %13.6le %13.6le %13.6le %d %d %d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le " + +#restart 10000 config0_restart config1_restart + +run 100000 +Neighbor list info ... + update every 10 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.63899 + ghost atom cutoff = 4.63899 + binsize = 2.31949, bins = 18 18 18 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.381 | 9.563 | 9.746 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.6384018 0.037304147 -1.6010976 6.7769766e-05 +10000 ekin = 1.20524984175816 | erot = 1.26791229621008 | epot = -41.9183873815797 | etot = -39.4452252436115 +20000 ekin = 1.6085654035548 | erot = 2.6414088050897 | epot = -41.0106168994546 | etot = -36.7606426908101 +30000 ekin = 2.82110163819891 | erot = 3.06373823252419 | epot = -40.9348041675026 | etot = -35.0499642967795 +40000 ekin = 2.35553603700794 | erot = 3.60405945883761 | epot = -39.5418687902286 | etot = -33.5822732943831 +50000 ekin = 3.06061403125833 | erot = 3.35548669087246 | epot = -40.3236585928169 | etot = -33.9075578706861 +60000 ekin = 2.7347216991605 | erot = 4.23926242244084 | epot = -39.5379959923263 | etot = -32.564011870725 +70000 ekin = 3.46562604991873 | erot = 2.8521307045909 | epot = -38.7237000550356 | etot = -32.4059433005259 +80000 ekin = 3.17815543267806 | erot = 3.11078099027451 | epot = -39.7525036398366 | etot = -33.463567216884 +90000 ekin = 3.51635117668857 | erot = 2.58384069017333 | epot = -39.4762533092413 | etot = -33.3760614423795 +100000 ekin = 3.64218174280962 | erot = 2.88607181210736 | epot = -37.6002449519119 | etot = -31.0719913969949 + 100000 0.097124846 -1.5164679 0.070304678 -1.3060794 -2.9111933e-05 +Loop time of 5.64462 on 4 procs for 100000 steps with 26 atoms + +Performance: 153066.031 tau/day, 17715.976 timesteps/s +99.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.069668 | 2.1601 | 4.2189 | 138.7 | 38.27 +Bond | 0.008542 | 0.052544 | 0.095929 | 18.7 | 0.93 +Neigh | 4.8e-05 | 5.6e-05 | 6.4e-05 | 0.0 | 0.00 +Comm | 0.90402 | 3.1443 | 5.4155 | 124.9 | 55.70 +Output | 0.001003 | 0.0011317 | 0.001468 | 0.6 | 0.02 +Modify | 0.021098 | 0.20024 | 0.38154 | 39.2 | 3.55 +Other | | 0.0863 | | | 1.53 + +Nlocal: 6.5 ave 13 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 17.5 ave 22 max 13 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 80.25 ave 167 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 321 +Ave neighs/atom = 12.3462 +Ave special neighs/atom = 5.07692 +Neighbor list builds = 3 +Dangerous builds = 0 + +#write_restart config.${number}.* + + +Total wall time: 0:00:05 From 0346a3d6d189642a569741d06630835a4feb3c58 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 15 Nov 2019 10:53:39 -0700 Subject: [PATCH 025/151] Commit JT 111519 - add README file to the benchmark examples repo - removed comments from src/SPIN files --- examples/SPIN/README | 16 +- examples/SPIN/benchmark/README | 47 + .../benchmarck_damped_exchange/res_lammps.dat | 3001 -- .../benchmarck_damped_exchange/res_llg.dat | 30000 ---------------- .../bench-spin-precession.in | 5 +- .../llg_precession.py | 5 +- .../plot_precession.py | 16 +- .../bench-exchange-spin.template | 41 - .../langevin-exchange.py | 34 - .../plot_exchange.py | 34 - .../run-bench-exchange.sh | 28 - .../bench-prec-spin.template | 4 +- .../run-bench-prec.sh | 6 +- src/SPIN/compute_spin.cpp | 2 - src/SPIN/fix_precession_spin.cpp | 20 +- src/SPIN/pair_spin_exchange.cpp | 6 - 16 files changed, 86 insertions(+), 33179 deletions(-) create mode 100644 examples/SPIN/benchmark/README delete mode 100644 examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat delete mode 100644 examples/SPIN/benchmark/benchmarck_damped_exchange/res_llg.dat delete mode 100644 examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template delete mode 100755 examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py delete mode 100755 examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py delete mode 100755 examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh diff --git a/examples/SPIN/README b/examples/SPIN/README index 5ad252e7f2..affb1237f8 100644 --- a/examples/SPIN/README +++ b/examples/SPIN/README @@ -1,20 +1,24 @@ This directory contains examples and applications of the SPIN package ===================================================================== +- the benchmark directory provides comparison between LAMMPS + results and a series of simple test problems (coded as python + scripts). + - the iron, cobalt_hcp, cobalt_fcc and nickel directories provide -examples of spin-lattice calculations. + examples of spin-lattice calculations. - the bfo repository provides an example of spin dynamics calculation -performed on a fixed lattice, and applied to the multiferroic -material bismuth-oxide. + performed on a fixed lattice, and applied to the multiferroic + material bismuth-oxide. - the read_restart directory provides examples allowing to write or -read data files, and restart magneto-mechanical simulations. + read data files, and restart magneto-mechanical simulations. - vizualization of the dump files can be achieved using Ovito or -VMD. See the vmd repository for help vizualizing results with VMD. + VMD. See the vmd repository for help vizualizing results with VMD. ** Note, the aim of this repository is mainly to provide users with examples. Better values and tuning of the magnetic and mechanical -interactions can be achieved for more accurate materials +interactions can (have to...) be achieved for more accurate materials simulations. ** diff --git a/examples/SPIN/benchmark/README b/examples/SPIN/benchmark/README new file mode 100644 index 0000000000..5557e3d42b --- /dev/null +++ b/examples/SPIN/benchmark/README @@ -0,0 +1,47 @@ +** The objective of the benchmark examples in this directory + is the following twofold: +- verify the implementation of the LAMMPS' SPIN package by + comparing its results to well-known analytic results, or + to simple test problems, +- provide users with simple comparisons, allowing them to + better understand what is implemented in the code. + +The LAMMPS input file (bench-*) can be modified, as well as the +associated python script, in order to try different comparisons. + +All scripts can be run by executing the shell script from its +directory. Example: +./run-bench-exchange.sh from the benchmarck_damped_exchange/ +directory. + +** Below a brief description of the different benchmark + problems: + +- benchmarck_damped_precession: + simulates the damped precession of a single spin in a magnetic + field. + Run as: ./run-bench-prec.sh + Output: x, y and z components of the magnetization, and + magnetic energy. + +- benchmarck_damped_exchange: + simulates two spins interacting through the exchange + interaction. The parameters in the LAMMPS input script + (bench-spin-precession.in) are calibrated to match the + exchange definition in the python script (llg_exchange.py). + Run as: ./run-bench-exchange.sh + Output: average magnetization resulting from the damped + precession of the two interacting spins. Also plots the + evolution of the magnetic energy. + +- benchmarck_langevin_precession: + simulates a single spin in a magnetic field and in contact + with a thermal bath, and compares the statistical averages of + the output to the analytical result of the Langevin function. + Run as: ./run-bench-prec.sh + Output: statistical average of the z-component of the + magnetization (along the applied field) and of the magnetic + energy versus temperature. Comparison to the Langevin function + results (computed by the python script). + Note: This example is a reworked version of a test problem + provided by Martin Kroger (ETHZ). diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat b/examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat deleted file mode 100644 index aa331f50ea..0000000000 --- a/examples/SPIN/benchmark/benchmarck_damped_exchange/res_lammps.dat +++ /dev/null @@ -1,3001 +0,0 @@ - 0 0 0.5 0.5 0 0 0 0 - 10 0.001 0.50037967 0.50037966 6.8386474e-08 -0.00015191886 -0.00015191886 -0.00015191886 - 20 0.002 0.50075905 0.50075902 1.3603286e-07 -0.00030383701 -0.00030383701 -0.00030383701 - 30 0.003 0.50113814 0.50113809 2.0215189e-07 -0.00045575377 -0.00045575377 -0.00045575377 - 40 0.004 0.50151695 0.50151686 2.6596985e-07 -0.00060766842 -0.00060766842 -0.00060766842 - 50 0.005 0.50189547 0.50189534 3.2673578e-07 -0.00075958028 -0.00075958028 -0.00075958028 - 60 0.006 0.5022737 0.50227351 3.8373034e-07 -0.00091148862 -0.00091148862 -0.00091148862 - 70 0.007 0.50265165 0.50265139 4.3627448e-07 -0.0010633928 -0.0010633928 -0.0010633928 - 80 0.008 0.50302929 0.50302897 4.8373764e-07 -0.001215292 -0.001215292 -0.001215292 - 90 0.009 0.50340665 0.50340624 5.2554551e-07 -0.0013671856 -0.0013671856 -0.0013671856 - 100 0.01 0.50378371 0.50378322 5.6118711e-07 -0.001519073 -0.001519073 -0.001519073 - 110 0.011 0.50416047 0.50415989 5.9022131e-07 -0.0016709533 -0.0016709533 -0.0016709533 - 120 0.012 0.50453694 0.50453626 6.1228239e-07 -0.0018228259 -0.0018228259 -0.0018228259 - 130 0.013 0.5049131 0.50491233 6.2708498e-07 -0.0019746901 -0.0019746901 -0.0019746901 - 140 0.014 0.50528896 0.50528809 6.3442788e-07 -0.0021265452 -0.0021265452 -0.0021265452 - 150 0.015 0.50566452 0.50566355 6.3419702e-07 -0.0022783904 -0.0022783904 -0.0022783904 - 160 0.016 0.50603978 0.50603871 6.2636743e-07 -0.0024302252 -0.0024302252 -0.0024302252 - 170 0.017 0.50641473 0.50641356 6.1100409e-07 -0.0025820488 -0.0025820488 -0.0025820488 - 180 0.018 0.50678937 0.50678811 5.8826175e-07 -0.0027338604 -0.0027338604 -0.0027338604 - 190 0.019 0.5071637 0.50716235 5.5838372e-07 -0.0028856595 -0.0028856595 -0.0028856595 - 200 0.02 0.50753772 0.50753628 5.2169947e-07 -0.0030374452 -0.0030374452 -0.0030374452 - 210 0.021 0.50791142 0.50790991 4.7862136e-07 -0.0031892169 -0.0031892169 -0.0031892169 - 220 0.022 0.50828482 0.50828322 4.2964016e-07 -0.0033409739 -0.0033409739 -0.0033409739 - 230 0.023 0.50865789 0.50865624 3.7531975e-07 -0.0034927156 -0.0034927156 -0.0034927156 - 240 0.024 0.50903065 0.50902894 3.1629077e-07 -0.0036444411 -0.0036444411 -0.0036444411 - 250 0.025 0.50940309 0.50940133 2.5324353e-07 -0.0037961498 -0.0037961498 -0.0037961498 - 260 0.026 0.50977521 0.50977342 1.8692008e-07 -0.003947841 -0.003947841 -0.003947841 - 270 0.027 0.51014701 0.51014519 1.1810555e-07 -0.0040995141 -0.0040995141 -0.0040995141 - 280 0.028 0.51051849 0.51051665 4.7619044e-08 -0.0042511682 -0.0042511682 -0.0042511682 - 290 0.029 0.51088964 0.5108878 -2.3696119e-08 -0.0044028027 -0.0044028027 -0.0044028027 - 300 0.03 0.51126047 0.51125863 -9.4982408e-08 -0.004554417 -0.004554417 -0.004554417 - 310 0.031 0.51163097 0.51162915 -1.653784e-07 -0.0047060103 -0.0047060103 -0.0047060103 - 320 0.032 0.51200115 0.51199936 -2.3402922e-07 -0.0048575819 -0.0048575819 -0.0048575819 - 330 0.033 0.512371 0.51236925 -3.0009692e-07 -0.0050091312 -0.0050091312 -0.0050091312 - 340 0.034 0.51274052 0.51273882 -3.6277088e-07 -0.0051606574 -0.0051606574 -0.0051606574 - 350 0.035 0.51310971 0.51310807 -4.2127775e-07 -0.0053121598 -0.0053121598 -0.0053121598 - 360 0.036 0.51347857 0.513477 -4.7489123e-07 -0.0054636378 -0.0054636378 -0.0054636378 - 370 0.037 0.51384711 0.51384561 -5.2294115e-07 -0.0056150906 -0.0056150906 -0.0056150906 - 380 0.038 0.51421531 0.51421389 -5.6482212e-07 -0.0057665177 -0.0057665177 -0.0057665177 - 390 0.039 0.51458318 0.51458185 -6.0000127e-07 -0.0059179181 -0.0059179181 -0.0059179181 - 400 0.04 0.51495072 0.51494949 -6.2802531e-07 -0.0060692914 -0.0060692914 -0.0060692914 - 410 0.041 0.51531793 0.51531679 -6.4852657e-07 -0.0062206367 -0.0062206367 -0.0062206367 - 420 0.042 0.51568481 0.51568377 -6.6122807e-07 -0.0063719535 -0.0063719535 -0.0063719535 - 430 0.043 0.51605135 0.51605041 -6.659475e-07 -0.0065232409 -0.0065232409 -0.0065232409 - 440 0.044 0.51641756 0.51641673 -6.6260004e-07 -0.0066744984 -0.0066744984 -0.0066744984 - 450 0.045 0.51678344 0.51678271 -6.5120005e-07 -0.0068257252 -0.0068257252 -0.0068257252 - 460 0.046 0.51714898 0.51714835 -6.3186146e-07 -0.0069769206 -0.0069769206 -0.0069769206 - 470 0.047 0.51751419 0.51751365 -6.0479702e-07 -0.007128084 -0.007128084 -0.007128084 - 480 0.048 0.51787906 0.51787862 -5.7031623e-07 -0.0072792147 -0.0072792147 -0.0072792147 - 490 0.049 0.51824361 0.51824324 -5.2882208e-07 -0.0074303119 -0.0074303119 -0.0074303119 - 500 0.05 0.51860781 0.51860753 -4.8080667e-07 -0.0075813751 -0.0075813751 -0.0075813751 - 510 0.051 0.51897168 0.51897147 -4.2684553e-07 -0.0077324034 -0.0077324034 -0.0077324034 - 520 0.052 0.51933522 0.51933506 -3.6759103e-07 -0.0078833963 -0.0078833963 -0.0078833963 - 530 0.053 0.51969841 0.51969831 -3.0376461e-07 -0.008034353 -0.008034353 -0.008034353 - 540 0.054 0.52006127 0.52006121 -2.3614824e-07 -0.0081852728 -0.0081852728 -0.0081852728 - 550 0.055 0.5204238 0.52042377 -1.6557495e-07 -0.0083361551 -0.0083361551 -0.0083361551 - 560 0.056 0.52078598 0.52078597 -9.2918676e-08 -0.0084869992 -0.0084869992 -0.0084869992 - 570 0.057 0.52114783 0.52114782 -1.9083552e-08 -0.0086378045 -0.0086378045 -0.0086378045 - 580 0.058 0.52150933 0.52150932 5.5007325e-08 -0.0087885701 -0.0087885701 -0.0087885701 - 590 0.059 0.5218705 0.52187047 1.2842339e-07 -0.0089392955 -0.0089392955 -0.0089392955 - 600 0.06 0.52223132 0.52223127 2.0023832e-07 -0.00908998 -0.00908998 -0.00908998 - 610 0.061 0.5225918 0.52259171 2.6954176e-07 -0.0092406228 -0.0092406228 -0.0092406228 - 620 0.062 0.52295193 0.52295179 3.3545095e-07 -0.0093912234 -0.0093912234 -0.0093912234 - 630 0.063 0.52331172 0.52331152 3.9712206e-07 -0.009541781 -0.009541781 -0.009541781 - 640 0.064 0.52367116 0.52367089 4.5376114e-07 -0.0096922949 -0.0096922949 -0.0096922949 - 650 0.065 0.52403026 0.52402991 5.046345e-07 -0.0098427645 -0.0098427645 -0.0098427645 - 660 0.066 0.52438901 0.52438857 5.4907839e-07 -0.0099931892 -0.0099931892 -0.0099931892 - 670 0.067 0.5247474 0.52474687 5.8650789e-07 -0.010143568 -0.010143568 -0.010143568 - 680 0.068 0.52510544 0.52510482 6.1642481e-07 -0.010293901 -0.010293901 -0.010293901 - 690 0.069 0.52546313 0.52546241 6.3842457e-07 -0.010444186 -0.010444186 -0.010444186 - 700 0.07 0.52582047 0.52581964 6.5220194e-07 -0.010594424 -0.010594424 -0.010594424 - 710 0.071 0.52617745 0.52617651 6.5755549e-07 -0.010744614 -0.010744614 -0.010744614 - 720 0.072 0.52653407 0.52653302 6.5439079e-07 -0.010894754 -0.010894754 -0.010894754 - 730 0.073 0.52689033 0.52688917 6.4272228e-07 -0.011044845 -0.011044845 -0.011044845 - 740 0.074 0.52724622 0.52724497 6.2267365e-07 -0.011194886 -0.011194886 -0.011194886 - 750 0.075 0.52760176 0.5276004 5.944769e-07 -0.011344875 -0.011344875 -0.011344875 - 760 0.076 0.52795693 0.52795548 5.5847e-07 -0.011494813 -0.011494813 -0.011494813 - 770 0.077 0.52831174 0.5283102 5.1509307e-07 -0.011644699 -0.011644699 -0.011644699 - 780 0.078 0.52866618 0.52866456 4.6488335e-07 -0.011794531 -0.011794531 -0.011794531 - 790 0.079 0.52902025 0.52901855 4.0846871e-07 -0.01194431 -0.01194431 -0.01194431 - 800 0.08 0.52937395 0.52937219 3.465601e-07 -0.012094034 -0.012094034 -0.012094034 - 810 0.081 0.52972728 0.52972547 2.7994273e-07 -0.012243703 -0.012243703 -0.012243703 - 820 0.082 0.53008023 0.53007838 2.0946635e-07 -0.012393317 -0.012393317 -0.012393317 - 830 0.083 0.53043282 0.53043093 1.3603449e-07 -0.012542874 -0.012542874 -0.012542874 - 840 0.084 0.53078503 0.53078313 6.0593014e-08 -0.012692375 -0.012692375 -0.012692375 - 850 0.085 0.53113686 0.53113495 -1.5881986e-08 -0.012841818 -0.012841818 -0.012841818 - 860 0.086 0.53148832 0.53148642 -9.2396775e-08 -0.012991202 -0.012991202 -0.012991202 - 870 0.087 0.5318394 0.53183752 -1.6795288e-07 -0.013140528 -0.013140528 -0.013140528 - 880 0.088 0.5321901 0.53218825 -2.4156016e-07 -0.013289793 -0.013289793 -0.013289793 - 890 0.089 0.53254043 0.53253862 -3.1224982e-07 -0.013438999 -0.013438999 -0.013438999 - 900 0.09 0.53289037 0.53288862 -3.7908725e-07 -0.013588144 -0.013588144 -0.013588144 - 910 0.091 0.53323994 0.53323825 -4.4118454e-07 -0.013737227 -0.013737227 -0.013737227 - 920 0.092 0.53358913 0.53358751 -4.977124e-07 -0.013886248 -0.013886248 -0.013886248 - 930 0.093 0.53393793 0.5339364 -5.4791141e-07 -0.014035206 -0.014035206 -0.014035206 - 940 0.094 0.53428636 0.53428492 -5.9110247e-07 -0.0141841 -0.0141841 -0.0141841 - 950 0.095 0.53463441 0.53463306 -6.2669617e-07 -0.014332931 -0.014332931 -0.014332931 - 960 0.096 0.53498207 0.53498083 -6.5420112e-07 -0.014481696 -0.014481696 -0.014481696 - 970 0.097 0.53532936 0.53532822 -6.7323096e-07 -0.014630397 -0.014630397 -0.014630397 - 980 0.098 0.53567626 0.53567523 -6.8351008e-07 -0.014779031 -0.014779031 -0.014779031 - 990 0.099 0.53602279 0.53602186 -6.8487786e-07 -0.014927598 -0.014927598 -0.014927598 - 1000 0.1 0.53636893 0.53636812 -6.7729144e-07 -0.015076098 -0.015076098 -0.015076098 - 1010 0.101 0.53671469 0.53671399 -6.6082695e-07 -0.01522453 -0.01522453 -0.01522453 - 1020 0.102 0.53706008 0.53705947 -6.3567905e-07 -0.015372893 -0.015372893 -0.015372893 - 1030 0.103 0.53740508 0.53740457 -6.0215905e-07 -0.015521187 -0.015521187 -0.015521187 - 1040 0.104 0.5377497 0.53774928 -5.6069133e-07 -0.015669411 -0.015669411 -0.015669411 - 1050 0.105 0.53809394 0.53809361 -5.1180824e-07 -0.015817565 -0.015817565 -0.015817565 - 1060 0.106 0.53843779 0.53843754 -4.5614357e-07 -0.015965647 -0.015965647 -0.015965647 - 1070 0.107 0.53878127 0.53878109 -3.9442456e-07 -0.016113658 -0.016113658 -0.016113658 - 1080 0.108 0.53912436 0.53912424 -3.2746259e-07 -0.016261596 -0.016261596 -0.016261596 - 1090 0.109 0.53946708 0.539467 -2.5614276e-07 -0.016409461 -0.016409461 -0.016409461 - 1100 0.11 0.53980941 0.53980936 -1.8141231e-07 -0.016557252 -0.016557252 -0.016557252 - 1110 0.111 0.54015135 0.54015133 -1.0426816e-07 -0.016704969 -0.016704969 -0.016704969 - 1120 0.112 0.54049292 0.54049291 -2.5743734e-08 -0.016852611 -0.016852611 -0.016852611 - 1130 0.113 0.5408341 0.54083408 5.3104867e-08 -0.017000178 -0.017000178 -0.017000178 - 1140 0.114 0.5411749 0.54117486 1.3121303e-07 -0.017147668 -0.017147668 -0.017147668 - 1150 0.115 0.54151531 0.54151524 2.07522e-07 -0.017295081 -0.017295081 -0.017295081 - 1160 0.116 0.54185533 0.54185522 2.8099335e-07 -0.017442417 -0.017442417 -0.017442417 - 1170 0.117 0.54219497 0.54219481 3.5062312e-07 -0.017589675 -0.017589675 -0.017589675 - 1180 0.118 0.54253421 0.54253399 4.1545572e-07 -0.017736854 -0.017736854 -0.017736854 - 1190 0.119 0.54287307 0.54287277 4.7459715e-07 -0.017883954 -0.017883954 -0.017883954 - 1200 0.12 0.54321154 0.54321116 5.2722756e-07 -0.018030974 -0.018030974 -0.018030974 - 1210 0.121 0.54354962 0.54354914 5.7261279e-07 -0.018177914 -0.018177914 -0.018177914 - 1220 0.122 0.5438873 0.54388672 6.1011484e-07 -0.018324772 -0.018324772 -0.018324772 - 1230 0.123 0.54422459 0.54422391 6.3920113e-07 -0.018471549 -0.018471549 -0.018471549 - 1240 0.124 0.54456149 0.54456069 6.5945229e-07 -0.018618243 -0.018618243 -0.018618243 - 1250 0.125 0.54489798 0.54489707 6.7056853e-07 -0.018764854 -0.018764854 -0.018764854 - 1260 0.126 0.54523408 0.54523306 6.723743e-07 -0.018911382 -0.018911382 -0.018911382 - 1270 0.127 0.54556978 0.54556864 6.6482138e-07 -0.019057825 -0.019057825 -0.019057825 - 1280 0.128 0.54590507 0.54590383 6.4799014e-07 -0.019204184 -0.019204184 -0.019204184 - 1290 0.129 0.54623997 0.54623861 6.2208909e-07 -0.019350458 -0.019350458 -0.019350458 - 1300 0.13 0.54657445 0.546573 5.8745262e-07 -0.019496645 -0.019496645 -0.019496645 - 1310 0.131 0.54690854 0.54690699 5.4453703e-07 -0.019642746 -0.019642746 -0.019642746 - 1320 0.132 0.54724221 0.54724057 4.9391474e-07 -0.019788759 -0.019788759 -0.019788759 - 1330 0.133 0.54757548 0.54757376 4.36267e-07 -0.019934685 -0.019934685 -0.019934685 - 1340 0.134 0.54790834 0.54790655 3.7237494e-07 -0.020080523 -0.020080523 -0.020080523 - 1350 0.135 0.54824079 0.54823894 3.0310917e-07 -0.020226271 -0.020226271 -0.020226271 - 1360 0.136 0.54857283 0.54857093 2.2941816e-07 -0.02037193 -0.02037193 -0.02037193 - 1370 0.137 0.54890445 0.54890252 1.5231537e-07 -0.020517499 -0.020517499 -0.020517499 - 1380 0.138 0.54923567 0.54923371 7.2865429e-08 -0.020662978 -0.020662978 -0.020662978 - 1390 0.139 0.54956646 0.5495645 -7.830451e-09 -0.020808364 -0.020808364 -0.020808364 - 1400 0.14 0.54989685 0.54989489 -8.8649727e-08 -0.020953659 -0.020953659 -0.020953659 - 1410 0.141 0.55022681 0.55022488 -1.6846411e-07 -0.021098862 -0.021098862 -0.021098862 - 1420 0.142 0.55055637 0.55055446 -2.4615537e-07 -0.021243971 -0.021243971 -0.021243971 - 1430 0.143 0.5508855 0.55088364 -3.2063102e-07 -0.021388987 -0.021388987 -0.021388987 - 1440 0.144 0.55121422 0.55121242 -3.9083985e-07 -0.021533909 -0.021533909 -0.021533909 - 1450 0.145 0.55154253 0.55154079 -4.5578686e-07 -0.021678736 -0.021678736 -0.021678736 - 1460 0.146 0.55187041 0.55186876 -5.1454752e-07 -0.021823467 -0.021823467 -0.021823467 - 1470 0.147 0.55219788 0.55219632 -5.6628117e-07 -0.021968102 -0.021968102 -0.021968102 - 1480 0.148 0.55252494 0.55252347 -6.1024325e-07 -0.022112641 -0.022112641 -0.022112641 - 1490 0.149 0.55285157 0.55285021 -6.4579628e-07 -0.022257083 -0.022257083 -0.022257083 - 1500 0.15 0.5531778 0.55317654 -6.7241935e-07 -0.022401428 -0.022401428 -0.022401428 - 1510 0.151 0.5535036 0.55350246 -6.8971607e-07 -0.022545674 -0.022545674 -0.022545674 - 1520 0.152 0.55382899 0.55382796 -6.9742076e-07 -0.022689821 -0.022689821 -0.022689821 - 1530 0.153 0.55415396 0.55415305 -6.9540277e-07 -0.022833869 -0.022833869 -0.022833869 - 1540 0.154 0.55447852 0.55447772 -6.8366905e-07 -0.022977817 -0.022977817 -0.022977817 - 1550 0.155 0.55480267 0.55480198 -6.623646e-07 -0.023121664 -0.023121664 -0.023121664 - 1560 0.156 0.5551264 0.55512581 -6.3177108e-07 -0.023265411 -0.023265411 -0.023265411 - 1570 0.157 0.55544971 0.55544923 -5.9230341e-07 -0.023409056 -0.023409056 -0.023409056 - 1580 0.158 0.55577261 0.55577222 -5.4450444e-07 -0.023552599 -0.023552599 -0.023552599 - 1590 0.159 0.5560951 0.55609479 -4.8903776e-07 -0.023696039 -0.023696039 -0.023696039 - 1600 0.16 0.55641717 0.55641694 -4.2667879e-07 -0.023839376 -0.023839376 -0.023839376 - 1610 0.161 0.55673883 0.55673866 -3.5830415e-07 -0.023982609 -0.023982609 -0.023982609 - 1620 0.162 0.55706007 0.55705996 -2.8487954e-07 -0.024125737 -0.024125737 -0.024125737 - 1630 0.163 0.5573809 0.55738083 -2.0744627e-07 -0.024268761 -0.024268761 -0.024268761 - 1640 0.164 0.55770132 0.55770127 -1.2710666e-07 -0.02441168 -0.02441168 -0.02441168 - 1650 0.165 0.55802132 0.55802129 -4.5008398e-08 -0.024554492 -0.024554492 -0.024554492 - 1660 0.166 0.55834091 0.55834087 3.7671735e-08 -0.024697198 -0.024697198 -0.024697198 - 1670 0.167 0.55866008 0.55866003 1.1974475e-07 -0.024839797 -0.024839797 -0.024839797 - 1680 0.168 0.55897883 0.55897876 2.0002656e-07 -0.024982288 -0.024982288 -0.024982288 - 1690 0.169 0.55929717 0.55929705 2.7735509e-07 -0.025124671 -0.025124671 -0.025124671 - 1700 0.17 0.55961509 0.55961492 3.5060722e-07 -0.025266946 -0.025266946 -0.025266946 - 1710 0.171 0.5599326 0.55993235 4.187152e-07 -0.025409111 -0.025409111 -0.025409111 - 1720 0.172 0.56024968 0.56024936 4.8068242e-07 -0.025551167 -0.025551167 -0.025551167 - 1730 0.173 0.56056635 0.56056593 5.3559812e-07 -0.025693112 -0.025693112 -0.025693112 - 1740 0.174 0.56088259 0.56088208 5.8265107e-07 -0.025834947 -0.025834947 -0.025834947 - 1750 0.175 0.56119841 0.5611978 6.2114175e-07 -0.02597667 -0.02597667 -0.02597667 - 1760 0.176 0.56151381 0.56151308 6.5049306e-07 -0.026118282 -0.026118282 -0.026118282 - 1770 0.177 0.56182878 0.56182794 6.7025922e-07 -0.026259781 -0.026259781 -0.026259781 - 1780 0.178 0.56214333 0.56214237 6.8013288e-07 -0.026401167 -0.026401167 -0.026401167 - 1790 0.179 0.56245744 0.56245637 6.7995015e-07 -0.02654244 -0.02654244 -0.02654244 - 1800 0.18 0.56277113 0.56276994 6.6969368e-07 -0.026683599 -0.026683599 -0.026683599 - 1810 0.181 0.56308439 0.56308308 6.4949344e-07 -0.026824644 -0.026824644 -0.026824644 - 1820 0.182 0.56339722 0.5633958 6.1962549e-07 -0.026965574 -0.026965574 -0.026965574 - 1830 0.183 0.56370962 0.56370809 5.8050855e-07 -0.027106388 -0.027106388 -0.027106388 - 1840 0.184 0.56402158 0.56401996 5.326984e-07 -0.027247086 -0.027247086 -0.027247086 - 1850 0.185 0.56433311 0.5643314 4.7688029e-07 -0.027387668 -0.027387668 -0.027387668 - 1860 0.186 0.5646442 0.56464241 4.1385938e-07 -0.027528133 -0.027528133 -0.027528133 - 1870 0.187 0.56495486 0.564953 3.445494e-07 -0.027668481 -0.027668481 -0.027668481 - 1880 0.188 0.56526508 0.56526316 2.6995953e-07 -0.027808711 -0.027808711 -0.027808711 - 1890 0.189 0.56557486 0.5655729 1.9117995e-07 -0.027948822 -0.027948822 -0.027948822 - 1900 0.19 0.5658842 0.56588221 1.0936603e-07 -0.028088814 -0.028088814 -0.028088814 - 1910 0.191 0.5661931 0.5661911 2.5721446e-08 -0.028228687 -0.028228687 -0.028228687 - 1920 0.192 0.56650156 0.56649956 -5.8519431e-08 -0.02836844 -0.02836844 -0.02836844 - 1930 0.193 0.56680958 0.56680759 -1.4210974e-07 -0.028508072 -0.028508072 -0.028508072 - 1940 0.194 0.56711716 0.5671152 -2.2380861e-07 -0.028647584 -0.028647584 -0.028647584 - 1950 0.195 0.5674243 0.56742238 -3.0239963e-07 -0.028786974 -0.028786974 -0.028786974 - 1960 0.196 0.56773099 0.56772914 -3.7670909e-07 -0.028926242 -0.028926242 -0.028926242 - 1970 0.197 0.56803725 0.56803546 -4.456236e-07 -0.029065388 -0.029065388 -0.029065388 - 1980 0.198 0.56834306 0.56834136 -5.0810696e-07 -0.029204411 -0.029204411 -0.029204411 - 1990 0.199 0.56864844 0.56864682 -5.6321599e-07 -0.029343311 -0.029343311 -0.029343311 - 2000 0.2 0.56895337 0.56895185 -6.1011491e-07 -0.029482087 -0.029482087 -0.029482087 - 2010 0.201 0.56925786 0.56925645 -6.4808837e-07 -0.029620739 -0.029620739 -0.029620739 - 2020 0.202 0.56956192 0.56956062 -6.7655256e-07 -0.029759266 -0.029759266 -0.029759266 - 2030 0.203 0.56986553 0.56986435 -6.9506456e-07 -0.029897668 -0.029897668 -0.029897668 - 2040 0.204 0.57016871 0.57016765 -7.0332945e-07 -0.030035944 -0.030035944 -0.030035944 - 2050 0.205 0.57047145 0.5704705 -7.0120542e-07 -0.030174094 -0.030174094 -0.030174094 - 2060 0.206 0.57077375 0.57077292 -6.8870641e-07 -0.030312118 -0.030312118 -0.030312118 - 2070 0.207 0.57107561 0.5710749 -6.6600254e-07 -0.030450014 -0.030450014 -0.030450014 - 2080 0.208 0.57137704 0.57137644 -6.3341814e-07 -0.030587783 -0.030587783 -0.030587783 - 2090 0.209 0.57167803 0.57167754 -5.9142746e-07 -0.030725424 -0.030725424 -0.030725424 - 2100 0.21 0.57197859 0.57197819 -5.4064804e-07 -0.030862936 -0.030862936 -0.030862936 - 2110 0.211 0.57227872 0.5722784 -4.8183194e-07 -0.03100032 -0.03100032 -0.03100032 - 2120 0.212 0.5725784 0.57257817 -4.1585486e-07 -0.031137574 -0.031137574 -0.031137574 - 2130 0.213 0.57287766 0.57287749 -3.4370333e-07 -0.031274698 -0.031274698 -0.031274698 - 2140 0.214 0.57317648 0.57317636 -2.6646013e-07 -0.031411692 -0.031411692 -0.031411692 - 2150 0.215 0.57347487 0.57347478 -1.8528826e-07 -0.031548556 -0.031548556 -0.031548556 - 2160 0.216 0.57377282 0.57377276 -1.0141351e-07 -0.031685288 -0.031685288 -0.031685288 - 2170 0.217 0.57407034 0.57407029 -1.6106051e-08 -0.031821889 -0.031821889 -0.031821889 - 2180 0.218 0.57436743 0.57436736 6.9338743e-08 -0.031958358 -0.031958358 -0.031958358 - 2190 0.219 0.57466408 0.57466399 1.5361998e-07 -0.032094694 -0.032094694 -0.032094694 - 2200 0.22 0.57496029 0.57496017 2.3545107e-07 -0.032230897 -0.032230897 -0.032230897 - 2210 0.221 0.57525608 0.57525591 3.1357945e-07 -0.032366967 -0.032366967 -0.032366967 - 2220 0.222 0.57555142 0.57555119 3.8680589e-07 -0.032502904 -0.032502904 -0.032502904 - 2230 0.223 0.57584633 0.57584602 4.54003e-07 -0.032638706 -0.032638706 -0.032638706 - 2240 0.224 0.5761408 0.57614041 5.1413283e-07 -0.032774373 -0.032774373 -0.032774373 - 2250 0.225 0.57643483 0.57643434 5.6626308e-07 -0.032909906 -0.032909906 -0.032909906 - 2260 0.226 0.57672843 0.57672783 6.0958183e-07 -0.033045303 -0.033045303 -0.033045303 - 2270 0.227 0.57702158 0.57702087 6.4341044e-07 -0.033180564 -0.033180564 -0.033180564 - 2280 0.228 0.5773143 0.57731347 6.6721445e-07 -0.033315689 -0.033315689 -0.033315689 - 2290 0.229 0.57760657 0.57760562 6.8061239e-07 -0.033450677 -0.033450677 -0.033450677 - 2300 0.23 0.57789839 0.57789732 6.8338214e-07 -0.033585528 -0.033585528 -0.033585528 - 2310 0.231 0.57818977 0.57818858 6.7546495e-07 -0.033720241 -0.033720241 -0.033720241 - 2320 0.232 0.57848071 0.5784794 6.5696693e-07 -0.033854817 -0.033854817 -0.033854817 - 2330 0.233 0.5787712 0.57876977 6.2815797e-07 -0.033989254 -0.033989254 -0.033989254 - 2340 0.234 0.57906124 0.5790597 5.8946815e-07 -0.034123552 -0.034123552 -0.034123552 - 2350 0.235 0.57935083 0.57934919 5.4148162e-07 -0.034257711 -0.034257711 -0.034257711 - 2360 0.236 0.57963997 0.57963824 4.8492805e-07 -0.034391731 -0.034391731 -0.034391731 - 2370 0.237 0.57992866 0.57992685 4.2067186e-07 -0.03452561 -0.03452561 -0.03452561 - 2380 0.238 0.5802169 0.58021501 3.496992e-07 -0.03465935 -0.03465935 -0.03465935 - 2390 0.239 0.58050468 0.58050274 2.73103e-07 -0.034792948 -0.034792948 -0.034792948 - 2400 0.24 0.58079201 0.58079003 1.9206639e-07 -0.034926405 -0.034926405 -0.034926405 - 2410 0.241 0.58107889 0.58107688 1.078445e-07 -0.035059721 -0.035059721 -0.035059721 - 2420 0.242 0.58136532 0.58136329 2.1745102e-08 -0.035192895 -0.035192895 -0.035192895 - 2430 0.243 0.58165129 0.58164926 -6.4891571e-08 -0.035325926 -0.035325926 -0.035325926 - 2440 0.244 0.5819368 0.58193479 -1.5071374e-07 -0.035458815 -0.035458815 -0.035458815 - 2450 0.245 0.58222186 0.58221988 -2.3437916e-07 -0.035591561 -0.035591561 -0.035591561 - 2460 0.246 0.58250646 0.58250453 -3.145762e-07 -0.035724163 -0.035724163 -0.035724163 - 2470 0.247 0.58279061 0.58278874 -3.900445e-07 -0.035856621 -0.035856621 -0.035856621 - 2480 0.248 0.58307431 0.58307251 -4.5959495e-07 -0.035988935 -0.035988935 -0.035988935 - 2490 0.249 0.58335755 0.58335584 -5.2212856e-07 -0.036121105 -0.036121105 -0.036121105 - 2500 0.25 0.58364034 0.58363872 -5.7665408e-07 -0.036253129 -0.036253129 -0.036253129 - 2510 0.251 0.58392268 0.58392116 -6.2230397e-07 -0.036385008 -0.036385008 -0.036385008 - 2520 0.252 0.58420456 0.58420316 -6.583484e-07 -0.036516742 -0.036516742 -0.036516742 - 2530 0.253 0.584486 0.58448471 -6.842073e-07 -0.036648329 -0.036648329 -0.036648329 - 2540 0.254 0.58476698 0.58476581 -6.9945994e-07 -0.03677977 -0.03677977 -0.03677977 - 2550 0.255 0.58504751 0.58504647 -7.0385209e-07 -0.036911064 -0.036911064 -0.036911064 - 2560 0.256 0.5853276 0.58532668 -6.9730063e-07 -0.037042211 -0.037042211 -0.037042211 - 2570 0.257 0.58560724 0.58560643 -6.7989533e-07 -0.03717321 -0.03717321 -0.03717321 - 2580 0.258 0.58588642 0.58588574 -6.5189807e-07 -0.037304062 -0.037304062 -0.037304062 - 2590 0.259 0.58616517 0.58616459 -6.1373914e-07 -0.037434765 -0.037434765 -0.037434765 - 2600 0.26 0.58644347 0.586443 -5.66011e-07 -0.03756532 -0.03756532 -0.03756532 - 2610 0.261 0.58672132 0.58672094 -5.0945935e-07 -0.037695726 -0.037695726 -0.037695726 - 2620 0.262 0.58699873 0.58699843 -4.4497175e-07 -0.037825982 -0.037825982 -0.037825982 - 2630 0.263 0.5872757 0.58727547 -3.7356393e-07 -0.037956089 -0.037956089 -0.037956089 - 2640 0.264 0.58755222 0.58755205 -2.9636401e-07 -0.038086046 -0.038086046 -0.038086046 - 2650 0.265 0.5878283 0.58782817 -2.1459483e-07 -0.038215852 -0.038215852 -0.038215852 - 2660 0.266 0.58810394 0.58810384 -1.2955473e-07 -0.038345508 -0.038345508 -0.038345508 - 2670 0.267 0.58837913 0.58837905 -4.2597042e-08 -0.038475013 -0.038475013 -0.038475013 - 2680 0.268 0.58865388 0.5886538 4.489141e-08 -0.038604367 -0.038604367 -0.038604367 - 2690 0.269 0.5889282 0.58892809 1.315124e-07 -0.038733569 -0.038733569 -0.038733569 - 2700 0.27 0.58920206 0.58920193 2.1587867e-07 -0.038862619 -0.038862619 -0.038862619 - 2710 0.271 0.58947549 0.5894753 2.9663624e-07 -0.038991516 -0.038991516 -0.038991516 - 2720 0.272 0.58974847 0.58974823 3.724862e-07 -0.039120262 -0.039120262 -0.039120262 - 2730 0.273 0.59002101 0.59002069 4.422058e-07 -0.039248854 -0.039248854 -0.039248854 - 2740 0.274 0.59029311 0.5902927 5.0466829e-07 -0.039377293 -0.039377293 -0.039377293 - 2750 0.275 0.59056476 0.59056425 5.5886139e-07 -0.039505578 -0.039505578 -0.039505578 - 2760 0.276 0.59083596 0.59083534 6.0390391e-07 -0.039633709 -0.039633709 -0.039633709 - 2770 0.277 0.59110672 0.59110599 6.3906037e-07 -0.039761687 -0.039761687 -0.039761687 - 2780 0.278 0.59137702 0.59137617 6.6375325e-07 -0.039889509 -0.039889509 -0.039889509 - 2790 0.279 0.59164688 0.59164591 6.7757286e-07 -0.040017177 -0.040017177 -0.040017177 - 2800 0.28 0.59191629 0.5919152 6.8028436e-07 -0.04014469 -0.04014469 -0.04014469 - 2810 0.281 0.59218525 0.59218403 6.7183215e-07 -0.040272047 -0.040272047 -0.040272047 - 2820 0.282 0.59245376 0.59245242 6.5234123e-07 -0.040399248 -0.040399248 -0.040399248 - 2830 0.283 0.59272182 0.59272035 6.221157e-07 -0.040526294 -0.040526294 -0.040526294 - 2840 0.284 0.59298942 0.59298784 5.8163434e-07 -0.040653183 -0.040653183 -0.040653183 - 2850 0.285 0.59325656 0.59325489 5.3154333e-07 -0.040779915 -0.040779915 -0.040779915 - 2860 0.286 0.59352325 0.59352148 4.7264622e-07 -0.040906491 -0.040906491 -0.040906491 - 2870 0.287 0.59378949 0.59378764 4.0589128e-07 -0.041032909 -0.041032909 -0.041032909 - 2880 0.288 0.59405526 0.59405334 3.3235647e-07 -0.04115917 -0.04115917 -0.04115917 - 2890 0.289 0.59432058 0.59431861 2.5323221e-07 -0.041285273 -0.041285273 -0.041285273 - 2900 0.29 0.59458544 0.59458343 1.6980231e-07 -0.041411218 -0.041411218 -0.041411218 - 2910 0.291 0.59484984 0.59484781 8.3423201e-08 -0.041537004 -0.041537004 -0.041537004 - 2920 0.292 0.59511379 0.59511174 -4.4979772e-09 -0.041662632 -0.041662632 -0.041662632 - 2930 0.293 0.59537727 0.59537523 -9.25263e-08 -0.041788101 -0.041788101 -0.041788101 - 2940 0.294 0.5956403 0.59563828 -1.7922246e-07 -0.041913411 -0.041913411 -0.041913411 - 2950 0.295 0.59590287 0.59590089 -2.6316634e-07 -0.042038561 -0.042038561 -0.042038561 - 2960 0.296 0.59616498 0.59616305 -3.4298038e-07 -0.042163552 -0.042163552 -0.042163552 - 2970 0.297 0.59642663 0.59642477 -4.1735227e-07 -0.042288382 -0.042288382 -0.042288382 - 2980 0.298 0.59668783 0.59668604 -4.8505673e-07 -0.042413052 -0.042413052 -0.042413052 - 2990 0.299 0.59694857 0.59694687 -5.4497585e-07 -0.042537562 -0.042537562 -0.042537562 - 3000 0.3 0.59720885 0.59720726 -5.9611782e-07 -0.04266191 -0.04266191 -0.04266191 - 3010 0.301 0.59746868 0.5974672 -6.3763354e-07 -0.042786098 -0.042786098 -0.042786098 - 3020 0.302 0.59772805 0.59772669 -6.6883106e-07 -0.042910124 -0.042910124 -0.042910124 - 3030 0.303 0.59798698 0.59798573 -6.8918737e-07 -0.043033989 -0.043033989 -0.043033989 - 3040 0.304 0.59824545 0.59824433 -6.9835748e-07 -0.043157692 -0.043157692 -0.043157692 - 3050 0.305 0.59850347 0.59850247 -6.9618058e-07 -0.043281233 -0.043281233 -0.043281233 - 3060 0.306 0.59876104 0.59876017 -6.826832e-07 -0.043404611 -0.043404611 -0.043404611 - 3070 0.307 0.59901816 0.59901741 -6.5807923e-07 -0.043527827 -0.043527827 -0.043527827 - 3080 0.308 0.59927483 0.5992742 -6.2276684e-07 -0.04365088 -0.04365088 -0.04365088 - 3090 0.309 0.59953106 0.59953053 -5.7732236e-07 -0.04377377 -0.04377377 -0.04377377 - 3100 0.31 0.59978685 0.59978641 -5.2249119e-07 -0.043896496 -0.043896496 -0.043896496 - 3110 0.311 0.60004219 0.60004184 -4.5917576e-07 -0.044019059 -0.044019059 -0.044019059 - 3120 0.312 0.60029708 0.60029681 -3.8842101e-07 -0.044141458 -0.044141458 -0.044141458 - 3130 0.313 0.60055153 0.60055132 -3.113973e-07 -0.044263693 -0.044263693 -0.044263693 - 3140 0.314 0.60080554 0.60080538 -2.2938121e-07 -0.044385764 -0.044385764 -0.044385764 - 3150 0.315 0.60105911 0.60105898 -1.4373457e-07 -0.04450767 -0.04450767 -0.04450767 - 3160 0.316 0.60131224 0.60131212 -5.5881936e-08 -0.044629411 -0.044629411 -0.044629411 - 3170 0.317 0.60156492 0.60156481 3.2713085e-08 -0.044750988 -0.044750988 -0.044750988 - 3180 0.318 0.60181717 0.60181703 1.2057216e-07 -0.044872399 -0.044872399 -0.044872399 - 3190 0.319 0.60206897 0.6020688 2.0622692e-07 -0.044993645 -0.044993645 -0.044993645 - 3200 0.32 0.60232033 0.60232012 2.882436e-07 -0.045114725 -0.045114725 -0.045114725 - 3210 0.321 0.60257125 0.60257097 3.6524711e-07 -0.045235639 -0.045235639 -0.045235639 - 3220 0.322 0.60282173 0.60282137 4.3594424e-07 -0.045356388 -0.045356388 -0.045356388 - 3230 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b/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in index 37d1e3765a..ed8a5caeaf 100644 --- a/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in @@ -15,7 +15,6 @@ create_atoms 1 box mass 1 1.0 set type 1 spin 2.0 1.0 0.0 0.0 -# defines a pair/style for neighbor list, but do not use it pair_style spin/exchange 4.0 pair_coeff * * exchange 1.0 0.0 0.0 1.0 @@ -24,7 +23,7 @@ group bead type 1 variable H equal 10.0 variable Kan equal 0.0 variable Temperature equal 0.0 -variable RUN equal 100000 +variable Nsteps equal 500000 fix 1 all nve/spin lattice no fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 @@ -45,4 +44,4 @@ thermo 100 timestep 0.0001 -run ${RUN} +run ${Nsteps} diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py b/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py index edaa4f22cc..e8a46f389a 100755 --- a/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py @@ -17,7 +17,7 @@ Bext = np.array([0.0, 0.0, 1.0]) Sn = 2.0 # spin norm (in # of muB) S = np.array([1.0, 0.0, 0.0]) -N=100000 # number of timesteps +N=500000 # number of timesteps dt=0.1 # timestep (fs) # Rodrigues rotation formula @@ -46,6 +46,7 @@ for t in range (0,N): theta=dt*np.linalg.norm(wf) axis=wf/np.linalg.norm(wf) S = np.dot(rotation_matrix(axis, theta), S) + en = -hbar*gyro*Sn*Bnrm*np.dot(S,Bext) # print res. in ps for comparison with LAMMPS - print(t*dt/1000.0,S[0],S[1],S[2]) + print(t*dt/1000.0,S[0],S[1],S[2],en) diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py b/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py index c15d6c0ff5..9c07f1cefa 100755 --- a/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py +++ b/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py @@ -15,25 +15,31 @@ if len(argv) != 3: lammps_file = sys.argv[1] llg_file = sys.argv[2] -t_lmp,Sx_lmp,Sy_lmp,Sz_lmp = np.loadtxt(lammps_file, skiprows=0, usecols=(1,2,3,4),unpack=True) -t_llg,Sx_llg,Sy_llg,Sz_llg = np.loadtxt(llg_file, skiprows=0, usecols=(0,1,2,3),unpack=True) +t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,en_lmp = np.loadtxt(lammps_file, + skiprows=0, usecols=(1,2,3,4,5),unpack=True) +t_llg,Sx_llg,Sy_llg,Sz_llg,en_llg = np.loadtxt(llg_file, skiprows=0, usecols=(0,1,2,3,4),unpack=True) plt.figure() -plt.subplot(311) +plt.subplot(411) plt.ylabel('Sx') plt.plot(t_lmp, Sx_lmp, 'b-', label='LAMMPS') plt.plot(t_llg, Sx_llg, 'r--', label='LLG') -plt.subplot(312) +plt.subplot(412) plt.ylabel('Sy') plt.plot(t_lmp, Sy_lmp, 'b-', label='LAMMPS') plt.plot(t_llg, Sy_llg, 'r--', label='LLG') -plt.subplot(313) +plt.subplot(413) plt.ylabel('Sz') plt.plot(t_lmp, Sz_lmp, 'b-', label='LAMMPS') plt.plot(t_llg, Sz_llg, 'r--', label='LLG') +plt.subplot(414) +plt.ylabel('En (eV)') +plt.plot(t_lmp, en_lmp, 'b-', label='LAMMPS') +plt.plot(t_llg, en_llg, 'r--', label='LLG') + plt.xlabel('time (in ps)') plt.legend() plt.show() diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template b/examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template deleted file mode 100644 index c4286e3597..0000000000 --- a/examples/SPIN/benchmark/benchmarck_langevin_exchange/bench-exchange-spin.template +++ /dev/null @@ -1,41 +0,0 @@ -#LAMMPS in.run - -units metal -atom_style spin -atom_modify map array -boundary p p p - -lattice sc 3.0 -region box block 0.0 2.0 0.0 2.0 0.0 2.0 -create_box 1 box -create_atoms 1 box - -mass 1 1.0 -set type 1 spin 1.0 0.0 0.0 1.0 - -# defines a pair/style for neighbor list, but do not use it -pair_style spin/exchange 3.1 -pair_coeff * * exchange 3.1 11.254 0.0 1.0 - -variable H equal 0.0 -variable Kan equal 0.0 -variable Temperature equal temperature -variable RUN equal 100000 - -fix 1 all nve/spin lattice no -fix 2 all precession/spin zeeman ${H} 0.0 0.0 1.0 anisotropy ${Kan} 0.0 0.0 1.0 -fix 3 all langevin/spin ${Temperature} 0.01 12345 - -thermo 500000 -thermo_style custom step time temp vol -timestep 0.1 - -compute compute_spin all spin -variable mag_energy equal c_compute_spin[5] -variable AVEs equal c_compute_spin[4] - -fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan v_AVEs v_mag_energy file _av_spin - -run ${RUN} - -shell cat _av_spin diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py b/examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py deleted file mode 100755 index d543f86cba..0000000000 --- a/examples/SPIN/benchmark/benchmarck_langevin_exchange/langevin-exchange.py +++ /dev/null @@ -1,34 +0,0 @@ -#!/usr/bin/env python3 - -import numpy as np, pylab, tkinter -import matplotlib.pyplot as plt -import mpmath as mp - -mub=5.78901e-5 # Bohr magneton (eV/T) -kb=8.617333262145e-5 # Boltzman constant (eV/K) -J0=0.05 # per-neighbor exchange interaction (eV) -z=6 # number of NN (bcc) -g=2.0 # Lande factor (adim) -Hz=10.0 # mag. field (T) - -#Definition of the Langevin function -def func(sm,t): - return mp.coth(z*J0*sm/(kb*t))-1.0/(z*J0*sm/(kb*t)) - -npoints=200 -tolerance=1e-5 -ti=0.01 -tf=2000.0 -sz=1.0 -szg=0.5 -for i in range (0,npoints): - temp=ti+i*(tf-ti)/npoints - count=0 - sz=1.0 - szg=0.5 - while (abs(sz-szg)) >= tolerance: - sz=szg - szg=func(sz,temp) - count+=1 - emag=-z*J0*sz*sz - print('%d %lf %lf %lf %lf' % (temp,szg,sz,emag,count)) diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py b/examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py deleted file mode 100755 index 8fa6f55589..0000000000 --- a/examples/SPIN/benchmark/benchmarck_langevin_exchange/plot_exchange.py +++ /dev/null @@ -1,34 +0,0 @@ -#!/usr/bin/env python3 - -import numpy as np, pylab, tkinter -import matplotlib.pyplot as plt -from scipy.optimize import curve_fit -from decimal import * -import sys, string, os - - -argv = sys.argv -if len(argv) != 3: - print("Syntax: ./plot_precession.py res_lammps.dat res_langevin.dat") - sys.exit() - -lammps_file = sys.argv[1] -langevin_file = sys.argv[2] - -T_lmp,S_lmp,E_lmp = np.loadtxt(lammps_file, skiprows=0, usecols=(0,2,3),unpack=True) -T_lan,S_lan,E_lan = np.loadtxt(langevin_file, skiprows=0, usecols=(0,2,3),unpack=True) - -plt.figure() -plt.subplot(211) -plt.ylabel('') -plt.plot(T_lmp, S_lmp, 'b-', label='LAMMPS') -plt.plot(T_lan, S_lan, 'r--', label='Langevin') - -plt.subplot(212) -plt.ylabel('E (in eV)') -plt.plot(T_lmp, E_lmp, 'b-', label='LAMMPS') -plt.plot(T_lan, E_lan, 'r--', label='Langevin') - -plt.xlabel('T (in K)') -plt.legend() -plt.show() diff --git a/examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh b/examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh deleted file mode 100755 index d631fdbc79..0000000000 --- a/examples/SPIN/benchmark/benchmarck_langevin_exchange/run-bench-exchange.sh +++ /dev/null @@ -1,28 +0,0 @@ -#!/bin/bash - -# set initial and final temperature (K) -tempi=0.0 -tempf=2000.0 - -rm res_*.dat - -# run Lammps calculation -N=20 -for (( i=0; i<$N; i++ )) -do - temp="$(echo "$tempi+$i*($tempf-$tempi)/$N" | bc -l)" - sed s/temperature/${temp}/g bench-exchange-spin.template > \ - bench-exchange-spin.in - ../../../../src/lmp_serial \ - -in bench-exchange-spin.in - Hz="$(tail -n 1 _av_spin | awk -F " " '{print $3}')" - sm="$(tail -n 1 _av_spin | awk -F " " '{print $5}')" - en="$(tail -n 1 _av_spin | awk -F " " '{print $6}')" - echo $temp $Hz $sm $en >> res_lammps.dat -done - -# run Langevin function calculation -python3 -m langevin-exchange.py > res_langevin.dat - -# plot comparison -python3 -m plot_exchange.py res_lammps.dat res_langevin.dat diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template b/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template index 6e79fe9d25..52f6a105ea 100644 --- a/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template +++ b/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template @@ -33,14 +33,14 @@ fix 3 all langevin/spin ${Temperature} 0.01 12345 compute compute_spin all spin compute outsp all property/atom spx spy spz sp -compute AVEsz all reduce ave c_outsp[3] +compute magsz all reduce ave c_outsp[3] thermo 50000 thermo_style custom step time temp vol pe c_compute_spin[5] etotal variable magnetic_energy equal c_compute_spin[5] -fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan c_AVEsz v_magnetic_energy file _av_spin +fix avespin all ave/time 1 ${RUN} ${RUN} v_Temperature v_H v_Kan c_magsz v_magnetic_energy file average_spin timestep 0.1 run ${RUN} diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh b/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh index ecbe7d2eff..98fceeca95 100755 --- a/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh +++ b/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh @@ -14,9 +14,9 @@ do bench-prec-spin.in ./../../../../src/lmp_serial \ -in bench-prec-spin.in - Hz="$(tail -n 1 _av_spin | awk -F " " '{print $3}')" - sz="$(tail -n 1 _av_spin | awk -F " " '{print $5}')" - en="$(tail -n 1 _av_spin | awk -F " " '{print $6}')" + Hz="$(tail -n 1 average_spin | awk -F " " '{print $3}')" + sz="$(tail -n 1 average_spin | awk -F " " '{print $5}')" + en="$(tail -n 1 average_spin | awk -F " " '{print $6}')" echo $temp $Hz $sz $en >> res_lammps.dat done diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 7d7fb56e1c..7ee2b5bcfc 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -104,7 +104,6 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - // magenergy -= 2.0*(sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; @@ -129,7 +128,6 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; - // spintemperature /= (kb*tempdenomtot); spintemperature /= (2.0*kb*tempdenomtot); vector[0] = magtot[0]; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 263118f5fb..93f8ef9d32 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -257,7 +257,6 @@ void FixPrecessionSpin::post_force(int /* vflag */) if (zeeman_flag) { // compute Zeeman interaction compute_zeeman(i,fmi); - // epreci -= 2.0*hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); epreci -= hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); } @@ -296,9 +295,6 @@ void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double f void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) { double **sp = atom->sp; - // fmi[0] += 0.5*sp[i][3]*hx; - // fmi[1] += 0.5*sp[i][3]*hy; - // fmi[2] += 0.5*sp[i][3]*hz; fmi[0] += sp[i][3]*hx; fmi[1] += sp[i][3]*hy; fmi[2] += sp[i][3]*hz; @@ -309,9 +305,9 @@ void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) void FixPrecessionSpin::compute_anisotropy(double spi[3], double fmi[3]) { double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; - fmi[0] += 0.5*scalar*Kax; - fmi[1] += 0.5*scalar*Kay; - fmi[2] += 0.5*scalar*Kaz; + fmi[0] += scalar*Kax; + fmi[1] += scalar*Kay; + fmi[2] += scalar*Kaz; } /* ---------------------------------------------------------------------- */ @@ -320,7 +316,7 @@ double FixPrecessionSpin::compute_anisotropy_energy(double spi[3]) { double energy = 0.0; double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; - energy = 2.0*Ka*scalar*scalar; + energy = Ka*scalar*scalar; return energy; } @@ -358,9 +354,9 @@ void FixPrecessionSpin::compute_cubic(double spi[3], double fmi[3]) sixy = k2ch*(nc1y*six1 + nc2y*six2 + nc3y*six3); sixz = k2ch*(nc1z*six1 + nc2z*six2 + nc3z*six3); - fmi[0] += 0.5*(fourx + sixx); - fmi[1] += 0.5*(foury + sixy); - fmi[2] += 0.5*(fourz + sixz); + fmi[0] += (fourx + sixx); + fmi[1] += (foury + sixy); + fmi[2] += (fourz + sixz); } /* ---------------------------------------------------------------------- @@ -379,7 +375,7 @@ double FixPrecessionSpin::compute_cubic_energy(double spi[3]) energy = k1c*(skx*skx*sky*sky + sky*sky*skz*skz + skx*skx*skz*skz); energy += k2c*skx*skx*sky*sky*skz*skz; - return 2.0*energy; + return energy; } /* ---------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index d547de6995..2aa8b99f32 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -242,7 +242,6 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - // evdwl *= 0.5*hbar; evdwl *= hbar; } else evdwl = 0.0; @@ -352,11 +351,6 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); - // printf("Exchange : %g %g \n",Jex,Jex*hbar); - - // fmi[0] += 2.0*Jex*spj[0]; - // fmi[1] += 2.0*Jex*spj[1]; - // fmi[2] += 2.0*Jex*spj[2]; fmi[0] += Jex*spj[0]; fmi[1] += Jex*spj[1]; fmi[2] += Jex*spj[2]; From 31ac2f3bd13ccc510c21e72b9620be8ebc976679 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 15 Nov 2019 11:42:04 -0700 Subject: [PATCH 026/151] Commit2 JT 151119 - adding doc exceptions to false-positives --- doc/utils/sphinx-config/false_positives.txt | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5b3020c7d1..8bc437bd48 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -212,6 +212,7 @@ Berne Bertotti Bessarab Beutler +Bext bgq Bh Biersack @@ -1041,6 +1042,7 @@ Gunsteren Gunzenmuller Guo gw +gyromagnetic gz gzipped Haak @@ -1060,6 +1062,7 @@ Haswell Haugk Hayoun Hayre +hbar hbcut hbn hbnewflag @@ -1401,6 +1404,7 @@ Lammps LAMMPS lammpsplot Lamoureux +Lande Landron langevin Langevin @@ -1772,6 +1776,7 @@ mtk Mtotal muB Muccioli +mui Mukherjee Mulders multi From f4491011d0d12733d6763b0dfa2c5ee4edb26695 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 15 Nov 2019 18:54:37 +0000 Subject: [PATCH 027/151] Modified README --- examples/USER/cgdna/README | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README index 7cbf76fd5a..49b7cd1f84 100644 --- a/examples/USER/cgdna/README +++ b/examples/USER/cgdna/README @@ -1,6 +1,6 @@ This directory contains example data and input files as well as utility scripts for the oxDNA/oxDNA2/oxRNA2 -coarse-grained model for DNA and RNA. +coarse-grained model of DNA and RNA. /******************************************************************************/ @@ -40,15 +40,14 @@ are sequence-averaged (cf. keyword 'seqav' in according pair styles). /examples/oxDNA2/duplex3: -This is the duplex1 run with sequence-dependent stacking and -hydrogen-bonding strengths enabled and both nucleotide mass and -moment of inertia set to the value of the standalone implementation -of oxDNA (M = I = 1). To achieve this, the masses can be set directly -in the input and data file, whereas the moment of inertia is set via -the diameter of the ellipsoid in the data file and has a value of 3.16227766. +This example uses the duplex1 with sequence-dependent stacking and +hydrogen-bonding interactions and both nucleotide mass and +moment of inertia set to the value used in the standalone implementation +of oxDNA (M = I = 1). The masses can be set directly in the input and +data file, whereas the moment of inertia is set via the diameter of the +ellipsoid in the data file and has a value of 3.16227766. The change of mass and moment of inertia allows direct comparision of -e.g. trajectory data, energies or time-dependent observables on a per-timestep -basis until numerical noise causes deviations at later simulation times. +trajectory data or time-dependent observables on a per-timestep basis. As mentioned above, the stacking and hydrogen-bonding interactions are sequence-dependent (cf. keyword 'seqdep' in according pair styles). @@ -60,8 +59,6 @@ are sequence-dependent (cf. keyword 'seqdep' in according pair styles). This example uses atom types 1-8 to model a 13 base pair duplex. The nucleotide types are assigned as follows: A = 1,5; C = 2,6; G = 3,7; T = 4,8 -When a large number of atom types is used, this feature allows -quasi-unique base pairing between two individual nucleotides. The topology is A C G T A C G T A C G T A @@ -70,13 +67,16 @@ A C G T A C G T A C G T A 4 - 3 - 2 - 1 - 8 - 7 - 6 - 5 - 4 - 3 - 6 - 5 - 4 T G C A T G C A T G C A T +With a large (32 or 64) number of atom types quasi-unique base pairing +between two individual nucleotides can be established. + /******************************************************************************/ /examples/oxRNA2/duplex4 -This is the duplex2 run with the oxRNA2 force field instead of the oxDNA or -oxDNA2 force field and sequence-dependent stacking and hydrogen-bonding -strengths enabled. +This example uses the duplex2 with the oxRNA2 force field instead of oxDNA or +oxDNA2 force field. Sequence-dependent stacking and hydrogen-bonding +strengths enabled (cf. keyword 'seqdep' in according pair styles). /******************************************************************************/ From 5ddac24161943cc04ac1a6a1ffb68d3a541d56b8 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 15 Nov 2019 19:27:48 +0000 Subject: [PATCH 028/151] Modified README --- src/USER-CGDNA/{README => README.md} | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) rename src/USER-CGDNA/{README => README.md} (95%) diff --git a/src/USER-CGDNA/README b/src/USER-CGDNA/README.md similarity index 95% rename from src/USER-CGDNA/README rename to src/USER-CGDNA/README.md index a57168e53e..138638525e 100644 --- a/src/USER-CGDNA/README +++ b/src/USER-CGDNA/README.md @@ -2,7 +2,11 @@ This package contains a LAMMPS implementation of coarse-grained models of DNA, which can be used to model sequence-specific DNA strands. -Please cite [1] and the relevant oxDNA, oxDNA2 and oxRNA2 articles +Please cite + +[![DOI](https://zenodo.org/badge/132764768.svg)](https://zenodo.org/badge/latestdoi/132764768) + +as well as [1] and the relevant oxDNA, oxDNA2 and oxRNA2 articles in any publication that uses this package. See the doc pages and [2,3,4,5,6] for the individual bond and pair styles. From 2c2b7cf20bd85a315e175534354cbb507573541f Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 15 Nov 2019 21:19:33 +0000 Subject: [PATCH 029/151] Corrected linking error --- doc/src/pair_oxrna2.rst | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/doc/src/pair_oxrna2.rst b/doc/src/pair_oxrna2.rst index 469851eb5a..c9d8314682 100644 --- a/doc/src/pair_oxrna2.rst +++ b/doc/src/pair_oxrna2.rst @@ -75,7 +75,7 @@ excluded volume interaction *oxrna2/excv*\ , the stacking *oxrna2/stk*\ , cross- and coaxial stacking interaction *oxrna2/coaxstk*\ , electrostatic Debye-Hueckel interaction *oxrna2/dh* as well as the hydrogen-bonding interaction *oxrna2/hbond* between complementary pairs of nucleotides on opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths -are supported :ref:`(Sulc) `. Quasi-unique base-pairing between nucleotides can be achieved by using +are supported :ref:`(Sulc2) `. Quasi-unique base-pairing between nucleotides can be achieved by using more complementary pairs of atom types like 5-8 and 6-7, 9-12 and 10-11, 13-16 and 14-15, etc. This prevents the hybridization of in principle complementary bases within Ntypes/4 bases up and down along the backbone. @@ -84,8 +84,8 @@ The exact functional form of the pair styles is rather complex. The individual potentials consist of products of modulation factors, which themselves are constructed from a number of more basic potentials (Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` -and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 force field. +We refer to :ref:`(Sulc1) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` +and :ref:`(Ouldridge) ` for a detailed description of the oxRNA2 force field. .. note:: @@ -103,7 +103,7 @@ Example input and data files for DNA duplexes can be found in examples/USER/cgdn A simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` in any publication that uses +Please cite :ref:`(Henrich) ` in any publication that uses this implementation. The article contains general information on the model, its implementation and performance as well as the structure of the data and input file. The preprint version of the article can be found @@ -147,6 +147,14 @@ Related commands **(Sulc2)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). +.. _Ouldridge-DPhil3: + +**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). + +.. _Ouldridge3: + +**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). + .. _lws: http://lammps.sandia.gov .. _ld: Manual.html From 2d6e84edd74bcf23ce569d04a37561eb1c0f6204 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 15 Nov 2019 21:45:33 +0000 Subject: [PATCH 030/151] Fixed anchor errors --- doc/src/bond_oxdna.rst | 75 ++++++++++++------------------- doc/src/fix_nve_dot.rst | 16 +++---- doc/src/fix_nve_dotc_langevin.rst | 21 ++++----- doc/src/pair_oxdna.rst | 45 ++++++++++--------- doc/src/pair_oxdna2.rst | 53 ++++++++++++---------- 5 files changed, 96 insertions(+), 114 deletions(-) diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index 36370ddf30..51692f933b 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -6,9 +6,6 @@ bond\_style oxdna/fene command bond\_style oxdna2/fene command =============================== -bond\_style oxrna2/fene command -=============================== - Syntax """""" @@ -19,8 +16,6 @@ Syntax bond_style oxdna2/fene - bond_style oxrna2/fene - Examples """""""" @@ -33,21 +28,18 @@ Examples bond_style oxdna2/fene bond_coeff \* 2.0 0.25 0.7564 - bond_style oxrna2/fene - bond_coeff \* 2.0 0.25 0.76107 - Description """"""""""" -The *oxdna/fene* , *oxdna2/fene* and *oxrna2/fene* bond styles use the potential +The *oxdna/fene* and *oxdna2/fene* bond styles use the potential .. image:: Eqs/bond_oxdna_fene.jpg :align: center to define a modified finite extensible nonlinear elastic (FENE) -potential :ref:`(Ouldridge) ` to model the connectivity of the -phosphate backbone in the oxDNA/oxRNA force field for coarse-grained -modelling of DNA/RNA. +potential :ref:`(Ouldridge) ` to model the connectivity of the +phosphate backbone in the oxDNA force field for coarse-grained +modelling of DNA. The following coefficients must be defined for the bond type via the :doc:`bond\_coeff ` command as given in the above example, or @@ -63,36 +55,27 @@ commands: The oxDNA bond style has to be used together with the corresponding oxDNA pair styles for excluded volume interaction - *oxdna/excv* , stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and + *oxdna/excv*\ , stacking *oxdna/stk*\ , cross-stacking *oxdna/xstk* and coaxial stacking interaction *oxdna/coaxstk* as well as hydrogen-bonding interaction *oxdna/hbond* (see also documentation of :doc:`pair\_style oxdna/excv `). For the oxDNA2 - :ref:`(Snodin) ` bond style the analogous pair styles - *oxdna2/excv* , *oxdna2/stk* , *oxdna2/xstk* , *oxdna2/coaxstk* , - *oxdna2/hbond* and an additional Debye-Hueckel pair style - *oxdna2/dh* have to be defined. The same applies to the oxRNA2 - :ref:`(Sulc1) ` styles. + :ref:`(Snodin) ` bond style the analogous pair styles and an + additional Debye-Hueckel pair style *oxdna2/dh* have to be defined. The coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Example input and data files for DNA and RNA duplexes can be found in -examples/USER/cgdna/examples/oxDNA/ , /oxDNA2/ and /oxRNA2/. A simple python -setup tool which creates single straight or helical DNA strands, DNA/RNA -duplexes or arrays of DNA/RNA duplexes can be found in +Example input and data files for DNA duplexes can be found in +examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. A simple python +setup tool which creates single straight or helical DNA strands, DNA +duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. The article contains general information -on the model, its implementation and performance as well as the structure of -the data and input file. The preprint version of the article can be found +Please cite :ref:`(Henrich) ` and the relevant oxDNA articles in +any publication that uses this implementation. The article contains +more information on the model, the structure of the input file, the +setup tool and the performance of the LAMMPS-implementation of oxDNA. +The preprint version of the article can be found `here `_. -Please cite also the relevant oxDNA/oxRNA publications. These are -:ref:`(Ouldridge) ` and -:ref:`(Ouldridge-DPhil) ` for oxDNA, -:ref:`(Snodin) ` for oxDNA2, -:ref:`(Sulc1) ` for oxRNA2 -and for sequence-specific hydrogen-bonding and stacking interactions -:ref:`(Sulc2) `. ---------- @@ -109,37 +92,35 @@ USER-CGDNA package and the MOLECULE and ASPHERE package. See the Related commands """""""""""""""" -:doc:`pair\_style oxdna/excv `, :doc:`pair\_style oxdna2/excv `, :doc:`pair\_style oxrna2/excv `, -:doc:`bond\_coeff `, :doc:`fix nve/dotc/langevin ` +:doc:`pair\_style oxdna/excv `, :doc:`pair\_style oxdna2/excv `, :doc:`fix nve/dotc/langevin `, +:doc:`bond\_coeff ` **Default:** none ---------- -.. _Henrich0: -**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). +.. _Henrich2: -.. _Ouldridge-DPhil0: -**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). -.. _Ouldridge0: +**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, +T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). -**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). +.. _oxdna\_fene: -.. _Snodin0: -**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). -.. _Sulc01: +**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, +J. Chem. Phys. 134, 085101 (2011). -**(Sulc1)** P. Sulc, F. Romano, T. E. Ouldridge, et al., J. Chem. Phys. 140, 235102 (2014). +.. _oxdna2: -.. _Sulc02: -**(Sulc2)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + +**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., +J. Chem. Phys. 142, 234901 (2015). .. _lws: http://lammps.sandia.gov diff --git a/doc/src/fix_nve_dot.rst b/doc/src/fix_nve_dot.rst index 33d9f61b49..5fc6a46ab5 100644 --- a/doc/src/fix_nve_dot.rst +++ b/doc/src/fix_nve_dot.rst @@ -26,11 +26,11 @@ Examples Description """"""""""" -Apply a rigid-body integrator as described in :ref:`(Davidchack) ` +Apply a rigid-body integrator as described in :ref:`(Davidchack) ` to a group of atoms, but without Langevin dynamics. This command performs Molecular dynamics (MD) via a velocity-Verlet algorithm and an evolution operator that rotates -the quaternion degrees of freedom, similar to the scheme outlined in :ref:`(Miller) `. +the quaternion degrees of freedom, similar to the scheme outlined in :ref:`(Miller) `. This command is the equivalent of the :doc:`fix nve/dotc/langevin ` without damping and noise and can be used to determine the stability range @@ -40,7 +40,7 @@ The command is equivalent to the :doc:`fix nve `. The particles are always considered to have a finite size. An example input file can be found in /examples/USER/cgdna/examples/duplex1/. -Further details of the implementation and stability of the integrator are contained in :ref:`(Henrich) `. +Further details of the implementation and stability of the integrator are contained in :ref:`(Henrich) `. The preprint version of the article can be found `here `_. @@ -66,19 +66,15 @@ Related commands ---------- -.. _Davidchack1: - - - -.. _Miller1: +.. _Davidchack4: **(Davidchack)** R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). - -.. _Henrich3: +.. _Miller4: **(Miller)** T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). +.. _Henrich4: **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). diff --git a/doc/src/fix_nve_dotc_langevin.rst b/doc/src/fix_nve_dotc_langevin.rst index 408aaf919e..3143db968f 100644 --- a/doc/src/fix_nve_dotc_langevin.rst +++ b/doc/src/fix_nve_dotc_langevin.rst @@ -38,14 +38,14 @@ Description """"""""""" Apply a rigid-body Langevin-type integrator of the kind "Langevin C" -as described in :ref:`(Davidchack) ` +as described in :ref:`(Davidchack) ` to a group of atoms, which models an interaction with an implicit background solvent. This command performs Brownian dynamics (BD) via a technique that splits the integration into a deterministic Hamiltonian part and the Ornstein-Uhlenbeck process for noise and damping. The quaternion degrees of freedom are updated though an evolution operator which performs a rotation in quaternion space, preserves -the quaternion norm and is akin to :ref:`(Miller) `. +the quaternion norm and is akin to :ref:`(Miller) `. In terms of syntax this command has been closely modelled on the :doc:`fix langevin ` and its *angmom* option. But it combines @@ -86,7 +86,7 @@ dt damp), where Kb is the Boltzmann constant, T is the desired temperature, m is the mass of the particle, dt is the timestep size, and damp is the damping factor. Random numbers are used to randomize the direction and magnitude of this force as described in -:ref:`(Dunweg) `, where a uniform random number is used (instead of +:ref:`(Dunweg) `, where a uniform random number is used (instead of a Gaussian random number) for speed. @@ -128,7 +128,7 @@ The scale factor after the *angmom* keyword gives the ratio of the rotational to the translational friction coefficient. An example input file can be found in /examples/USER/cgdna/examples/duplex2/. -Further details of the implementation and stability of the integrators are contained in :ref:`(Henrich) `. +Further details of the implementation and stability of the integrators are contained in :ref:`(Henrich) `. The preprint version of the article can be found `here `_. @@ -154,24 +154,19 @@ Related commands ---------- -.. _Davidchack2: - - - -.. _Miller2: +.. _Davidchack5: **(Davidchack)** R.L Davidchack, T.E. Ouldridge, M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). - -.. _Dunweg3: +.. _Miller5: **(Miller)** T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). - -.. _Henrich4: +.. _Dunweg5: **(Dunweg)** B. Dunweg, W. Paul, Int. J. Mod. Phys. C, 2, 817-27 (1991). +.. _Henrich5: **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index 727f19c327..b40cf1f6cc 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -36,8 +36,8 @@ Syntax *oxdna/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.3448 (temperature-independent coefficient in stacking strength) - kappa = 2.6568 (coefficient of linear temperature dependence in stacking strength) + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength *oxdna/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) @@ -94,15 +94,11 @@ Example input and data files for DNA duplexes can be found in examples/USER/cgdn A simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. The article contains general information -on the model, its implementation and performance as well as the structure of -the data and input file. The preprint version of the article can be found -`here `_. -Please cite also the relevant oxDNA publications -:ref:`(Ouldridge) `, -:ref:`(Ouldridge-DPhil) ` -and :ref:`(Sulc) `. +Please cite :ref:`(Henrich) ` and the relevant oxDNA articles in any publication that uses this implementation. +The article contains more information on the model, the structure of the input file, the setup tool +and the performance of the LAMMPS-implementation of oxDNA. +The preprint version of the article can be found `here `_. + ---------- @@ -118,32 +114,39 @@ USER-CGDNA package and the MOLECULE and ASPHERE package. See the Related commands """""""""""""""" -:doc:`bond\_style oxdna/fene `, :doc:`pair\_coeff `, -:doc:`bond\_style oxdna2/fene `, :doc:`pair\_style oxdna2/excv `, -:doc:`bond\_style oxrna2/fene `, :doc:`pair\_style oxrna2/excv `, -:doc:`fix nve/dotc/langevin ` - +:doc:`bond\_style oxdna/fene `, :doc:`fix nve/dotc/langevin `, :doc:`pair\_coeff `, +:doc:`bond\_style oxdna2/fene `, :doc:`pair\_style oxdna2/excv ` + **Default:** none ---------- + .. _Henrich1: + + **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). +.. _Sulc1: + + + +**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + .. _Ouldridge-DPhil1: -**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). + + +**(Ouldrigde-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). .. _Ouldridge1: + + **(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). -.. _Sulc1: - -**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). - .. _lws: http://lammps.sandia.gov .. _ld: Manual.html diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 77052da666..4f64197f44 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -39,15 +39,15 @@ Syntax *oxdna2/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - xi = 1.3523 (temperature-independent coefficient in stacking strength) - kappa = 2.6717 (coefficient of linear temperature dependence in stacking strength) + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength *oxdna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) *oxdna2/dh* args = T rhos qeff T = temperature (oxDNA units, 0.1 = 300 K) rhos = salt concentration (mole per litre) - qeff = 0.815 (effective charge in elementary charges) + qeff = effective charge (elementary charges) Examples """""""" @@ -63,7 +63,7 @@ Examples pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff \* \* oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff \* \* oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 - pair_coeff \* \* oxdna2/dh 0.1 0.5 0.815 + pair_coeff \* \* oxdna2/dh 0.1 1.0 0.815 Description """"""""""" @@ -83,7 +83,7 @@ The exact functional form of the pair styles is rather complex. The individual potentials consist of products of modulation factors, which themselves are constructed from a number of more basic potentials (Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` +We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 force field. .. note:: @@ -94,7 +94,7 @@ and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 fo in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), the first coefficient after *oxdna2/hbond* (seq=seqdep in the above example) and the three coefficients - after *oxdna2/dh* (T=0.1, rhos=0.5, qeff=0.815 in the above example). When using a Langevin thermostat + after *oxdna2/dh* (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` the temperature coefficients have to be matched to the one used in the fix. @@ -102,13 +102,11 @@ Example input and data files for DNA duplexes can be found in examples/USER/cgdn A simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` in any publication that uses -this implementation. The article contains general information -on the model, its implementation and performance as well as the structure of -the data and input file. The preprint version of the article can be found -`here `_. -Please cite also the relevant oxDNA2 publications -:ref:`(Snodin) ` and :ref:`(Sulc) `. +Please cite :ref:`(Henrich) ` and the relevant oxDNA articles in any publication that uses this implementation. +The article contains more information on the model, the structure of the input file, the setup tool +and the performance of the LAMMPS-implementation of oxDNA. +The preprint version of the article can be found `here `_. + ---------- @@ -124,34 +122,43 @@ USER-CGDNA package and the MOLECULE and ASPHERE package. See the Related commands """""""""""""""" -:doc:`bond\_style oxdna2/fene `, :doc:`pair\_coeff `, -:doc:`bond\_style oxdna/fene `, :doc:`pair\_style oxdna/excv `, -:doc:`bond\_style oxrna2/fene `, :doc:`pair\_style oxrna2/excv `, -:doc:`fix nve/dotc/langevin ` +:doc:`bond\_style oxdna2/fene `, :doc:`fix nve/dotc/langevin `, :doc:`pair\_coeff `, +:doc:`bond\_style oxdna/fene `, :doc:`pair\_style oxdna/excv ` **Default:** none ---------- -.. _Henrich2: + +.. _Henrich: + + **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). -.. _Snodin2: - -**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). - .. _Sulc2: + + **(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). +.. _Snodin: + + + +**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). + .. _Ouldridge-DPhil2: -**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). + + +**(Ouldrigde-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). .. _Ouldridge2: + + **(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). From 4fa86e6ee833ba7c9964b2ddc5f40aeec191c673 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 15 Nov 2019 21:59:21 +0000 Subject: [PATCH 031/151] Revert "Fixed anchor errors" This reverts commit 2d6e84edd74bcf23ce569d04a37561eb1c0f6204. --- doc/src/bond_oxdna.rst | 75 +++++++++++++++++++------------ doc/src/fix_nve_dot.rst | 16 ++++--- doc/src/fix_nve_dotc_langevin.rst | 21 +++++---- doc/src/pair_oxdna.rst | 45 +++++++++---------- doc/src/pair_oxdna2.rst | 55 ++++++++++------------- 5 files changed, 115 insertions(+), 97 deletions(-) diff --git a/doc/src/bond_oxdna.rst b/doc/src/bond_oxdna.rst index 51692f933b..36370ddf30 100644 --- a/doc/src/bond_oxdna.rst +++ b/doc/src/bond_oxdna.rst @@ -6,6 +6,9 @@ bond\_style oxdna/fene command bond\_style oxdna2/fene command =============================== +bond\_style oxrna2/fene command +=============================== + Syntax """""" @@ -16,6 +19,8 @@ Syntax bond_style oxdna2/fene + bond_style oxrna2/fene + Examples """""""" @@ -28,18 +33,21 @@ Examples bond_style oxdna2/fene bond_coeff \* 2.0 0.25 0.7564 + bond_style oxrna2/fene + bond_coeff \* 2.0 0.25 0.76107 + Description """"""""""" -The *oxdna/fene* and *oxdna2/fene* bond styles use the potential +The *oxdna/fene* , *oxdna2/fene* and *oxrna2/fene* bond styles use the potential .. image:: Eqs/bond_oxdna_fene.jpg :align: center to define a modified finite extensible nonlinear elastic (FENE) -potential :ref:`(Ouldridge) ` to model the connectivity of the -phosphate backbone in the oxDNA force field for coarse-grained -modelling of DNA. +potential :ref:`(Ouldridge) ` to model the connectivity of the +phosphate backbone in the oxDNA/oxRNA force field for coarse-grained +modelling of DNA/RNA. The following coefficients must be defined for the bond type via the :doc:`bond\_coeff ` command as given in the above example, or @@ -55,27 +63,36 @@ commands: The oxDNA bond style has to be used together with the corresponding oxDNA pair styles for excluded volume interaction - *oxdna/excv*\ , stacking *oxdna/stk*\ , cross-stacking *oxdna/xstk* and + *oxdna/excv* , stacking *oxdna/stk* , cross-stacking *oxdna/xstk* and coaxial stacking interaction *oxdna/coaxstk* as well as hydrogen-bonding interaction *oxdna/hbond* (see also documentation of :doc:`pair\_style oxdna/excv `). For the oxDNA2 - :ref:`(Snodin) ` bond style the analogous pair styles and an - additional Debye-Hueckel pair style *oxdna2/dh* have to be defined. + :ref:`(Snodin) ` bond style the analogous pair styles + *oxdna2/excv* , *oxdna2/stk* , *oxdna2/xstk* , *oxdna2/coaxstk* , + *oxdna2/hbond* and an additional Debye-Hueckel pair style + *oxdna2/dh* have to be defined. The same applies to the oxRNA2 + :ref:`(Sulc1) ` styles. The coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Example input and data files for DNA duplexes can be found in -examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. A simple python -setup tool which creates single straight or helical DNA strands, DNA -duplexes or arrays of DNA duplexes can be found in +Example input and data files for DNA and RNA duplexes can be found in +examples/USER/cgdna/examples/oxDNA/ , /oxDNA2/ and /oxRNA2/. A simple python +setup tool which creates single straight or helical DNA strands, DNA/RNA +duplexes or arrays of DNA/RNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` and the relevant oxDNA articles in -any publication that uses this implementation. The article contains -more information on the model, the structure of the input file, the -setup tool and the performance of the LAMMPS-implementation of oxDNA. -The preprint version of the article can be found +Please cite :ref:`(Henrich) ` in any publication that uses +this implementation. The article contains general information +on the model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be found `here `_. +Please cite also the relevant oxDNA/oxRNA publications. These are +:ref:`(Ouldridge) ` and +:ref:`(Ouldridge-DPhil) ` for oxDNA, +:ref:`(Snodin) ` for oxDNA2, +:ref:`(Sulc1) ` for oxRNA2 +and for sequence-specific hydrogen-bonding and stacking interactions +:ref:`(Sulc2) `. ---------- @@ -92,35 +109,37 @@ USER-CGDNA package and the MOLECULE and ASPHERE package. See the Related commands """""""""""""""" -:doc:`pair\_style oxdna/excv `, :doc:`pair\_style oxdna2/excv `, :doc:`fix nve/dotc/langevin `, -:doc:`bond\_coeff ` +:doc:`pair\_style oxdna/excv `, :doc:`pair\_style oxdna2/excv `, :doc:`pair\_style oxrna2/excv `, +:doc:`bond\_coeff `, :doc:`fix nve/dotc/langevin ` **Default:** none ---------- +.. _Henrich0: -.. _Henrich2: +**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). +.. _Ouldridge-DPhil0: +**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). -**(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, -T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). +.. _Ouldridge0: -.. _oxdna\_fene: +**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). +.. _Snodin0: +**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). -**(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, -J. Chem. Phys. 134, 085101 (2011). +.. _Sulc01: -.. _oxdna2: +**(Sulc1)** P. Sulc, F. Romano, T. E. Ouldridge, et al., J. Chem. Phys. 140, 235102 (2014). +.. _Sulc02: - -**(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., -J. Chem. Phys. 142, 234901 (2015). +**(Sulc2)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). .. _lws: http://lammps.sandia.gov diff --git a/doc/src/fix_nve_dot.rst b/doc/src/fix_nve_dot.rst index 5fc6a46ab5..33d9f61b49 100644 --- a/doc/src/fix_nve_dot.rst +++ b/doc/src/fix_nve_dot.rst @@ -26,11 +26,11 @@ Examples Description """"""""""" -Apply a rigid-body integrator as described in :ref:`(Davidchack) ` +Apply a rigid-body integrator as described in :ref:`(Davidchack) ` to a group of atoms, but without Langevin dynamics. This command performs Molecular dynamics (MD) via a velocity-Verlet algorithm and an evolution operator that rotates -the quaternion degrees of freedom, similar to the scheme outlined in :ref:`(Miller) `. +the quaternion degrees of freedom, similar to the scheme outlined in :ref:`(Miller) `. This command is the equivalent of the :doc:`fix nve/dotc/langevin ` without damping and noise and can be used to determine the stability range @@ -40,7 +40,7 @@ The command is equivalent to the :doc:`fix nve `. The particles are always considered to have a finite size. An example input file can be found in /examples/USER/cgdna/examples/duplex1/. -Further details of the implementation and stability of the integrator are contained in :ref:`(Henrich) `. +Further details of the implementation and stability of the integrator are contained in :ref:`(Henrich) `. The preprint version of the article can be found `here `_. @@ -66,15 +66,19 @@ Related commands ---------- -.. _Davidchack4: +.. _Davidchack1: + + + +.. _Miller1: **(Davidchack)** R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). -.. _Miller4: + +.. _Henrich3: **(Miller)** T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). -.. _Henrich4: **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). diff --git a/doc/src/fix_nve_dotc_langevin.rst b/doc/src/fix_nve_dotc_langevin.rst index 3143db968f..408aaf919e 100644 --- a/doc/src/fix_nve_dotc_langevin.rst +++ b/doc/src/fix_nve_dotc_langevin.rst @@ -38,14 +38,14 @@ Description """"""""""" Apply a rigid-body Langevin-type integrator of the kind "Langevin C" -as described in :ref:`(Davidchack) ` +as described in :ref:`(Davidchack) ` to a group of atoms, which models an interaction with an implicit background solvent. This command performs Brownian dynamics (BD) via a technique that splits the integration into a deterministic Hamiltonian part and the Ornstein-Uhlenbeck process for noise and damping. The quaternion degrees of freedom are updated though an evolution operator which performs a rotation in quaternion space, preserves -the quaternion norm and is akin to :ref:`(Miller) `. +the quaternion norm and is akin to :ref:`(Miller) `. In terms of syntax this command has been closely modelled on the :doc:`fix langevin ` and its *angmom* option. But it combines @@ -86,7 +86,7 @@ dt damp), where Kb is the Boltzmann constant, T is the desired temperature, m is the mass of the particle, dt is the timestep size, and damp is the damping factor. Random numbers are used to randomize the direction and magnitude of this force as described in -:ref:`(Dunweg) `, where a uniform random number is used (instead of +:ref:`(Dunweg) `, where a uniform random number is used (instead of a Gaussian random number) for speed. @@ -128,7 +128,7 @@ The scale factor after the *angmom* keyword gives the ratio of the rotational to the translational friction coefficient. An example input file can be found in /examples/USER/cgdna/examples/duplex2/. -Further details of the implementation and stability of the integrators are contained in :ref:`(Henrich) `. +Further details of the implementation and stability of the integrators are contained in :ref:`(Henrich) `. The preprint version of the article can be found `here `_. @@ -154,19 +154,24 @@ Related commands ---------- -.. _Davidchack5: +.. _Davidchack2: + + + +.. _Miller2: **(Davidchack)** R.L Davidchack, T.E. Ouldridge, M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). -.. _Miller5: + +.. _Dunweg3: **(Miller)** T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). -.. _Dunweg5: + +.. _Henrich4: **(Dunweg)** B. Dunweg, W. Paul, Int. J. Mod. Phys. C, 2, 817-27 (1991). -.. _Henrich5: **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). diff --git a/doc/src/pair_oxdna.rst b/doc/src/pair_oxdna.rst index b40cf1f6cc..727f19c327 100644 --- a/doc/src/pair_oxdna.rst +++ b/doc/src/pair_oxdna.rst @@ -36,8 +36,8 @@ Syntax *oxdna/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - xi = temperature-independent coefficient in stacking strength - kappa = coefficient of linear temperature dependence in stacking strength + xi = 1.3448 (temperature-independent coefficient in stacking strength) + kappa = 2.6568 (coefficient of linear temperature dependence in stacking strength) *oxdna/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) @@ -94,11 +94,15 @@ Example input and data files for DNA duplexes can be found in examples/USER/cgdn A simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` and the relevant oxDNA articles in any publication that uses this implementation. -The article contains more information on the model, the structure of the input file, the setup tool -and the performance of the LAMMPS-implementation of oxDNA. -The preprint version of the article can be found `here `_. - +Please cite :ref:`(Henrich) ` in any publication that uses +this implementation. The article contains general information +on the model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be found +`here `_. +Please cite also the relevant oxDNA publications +:ref:`(Ouldridge) `, +:ref:`(Ouldridge-DPhil) ` +and :ref:`(Sulc) `. ---------- @@ -114,39 +118,32 @@ USER-CGDNA package and the MOLECULE and ASPHERE package. See the Related commands """""""""""""""" -:doc:`bond\_style oxdna/fene `, :doc:`fix nve/dotc/langevin `, :doc:`pair\_coeff `, -:doc:`bond\_style oxdna2/fene `, :doc:`pair\_style oxdna2/excv ` - +:doc:`bond\_style oxdna/fene `, :doc:`pair\_coeff `, +:doc:`bond\_style oxdna2/fene `, :doc:`pair\_style oxdna2/excv `, +:doc:`bond\_style oxrna2/fene `, :doc:`pair\_style oxrna2/excv `, +:doc:`fix nve/dotc/langevin ` + **Default:** none ---------- - .. _Henrich1: - - **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). -.. _Sulc1: - - - -**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). - .. _Ouldridge-DPhil1: - - -**(Ouldrigde-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). +**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). .. _Ouldridge1: - - **(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). +.. _Sulc1: + +**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + .. _lws: http://lammps.sandia.gov .. _ld: Manual.html diff --git a/doc/src/pair_oxdna2.rst b/doc/src/pair_oxdna2.rst index 4f64197f44..77052da666 100644 --- a/doc/src/pair_oxdna2.rst +++ b/doc/src/pair_oxdna2.rst @@ -39,15 +39,15 @@ Syntax *oxdna2/stk* args = seq T xi kappa 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - xi = temperature-independent coefficient in stacking strength - kappa = coefficient of linear temperature dependence in stacking strength + xi = 1.3523 (temperature-independent coefficient in stacking strength) + kappa = 2.6717 (coefficient of linear temperature dependence in stacking strength) *oxdna2/hbond* args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) *oxdna2/dh* args = T rhos qeff T = temperature (oxDNA units, 0.1 = 300 K) rhos = salt concentration (mole per litre) - qeff = effective charge (elementary charges) + qeff = 0.815 (effective charge in elementary charges) Examples """""""" @@ -63,7 +63,7 @@ Examples pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff \* \* oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff \* \* oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 - pair_coeff \* \* oxdna2/dh 0.1 1.0 0.815 + pair_coeff \* \* oxdna2/dh 0.1 0.5 0.815 Description """"""""""" @@ -83,7 +83,7 @@ The exact functional form of the pair styles is rather complex. The individual potentials consist of products of modulation factors, which themselves are constructed from a number of more basic potentials (Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. -We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` +We refer to :ref:`(Snodin) ` and the original oxDNA publications :ref:`(Ouldridge-DPhil) ` and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 force field. .. note:: @@ -94,7 +94,7 @@ and :ref:`(Ouldridge) ` for a detailed description of the oxDNA2 fo in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. Exceptions are the first four coefficients after *oxdna2/stk* (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), the first coefficient after *oxdna2/hbond* (seq=seqdep in the above example) and the three coefficients - after *oxdna2/dh* (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat + after *oxdna2/dh* (T=0.1, rhos=0.5, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through :doc:`fix langevin ` or :doc:`fix nve/dotc/langevin ` the temperature coefficients have to be matched to the one used in the fix. @@ -102,11 +102,13 @@ Example input and data files for DNA duplexes can be found in examples/USER/cgdn A simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. -Please cite :ref:`(Henrich) ` and the relevant oxDNA articles in any publication that uses this implementation. -The article contains more information on the model, the structure of the input file, the setup tool -and the performance of the LAMMPS-implementation of oxDNA. -The preprint version of the article can be found `here `_. - +Please cite :ref:`(Henrich) ` in any publication that uses +this implementation. The article contains general information +on the model, its implementation and performance as well as the structure of +the data and input file. The preprint version of the article can be found +`here `_. +Please cite also the relevant oxDNA2 publications +:ref:`(Snodin) ` and :ref:`(Sulc) `. ---------- @@ -122,43 +124,34 @@ USER-CGDNA package and the MOLECULE and ASPHERE package. See the Related commands """""""""""""""" -:doc:`bond\_style oxdna2/fene `, :doc:`fix nve/dotc/langevin `, :doc:`pair\_coeff `, -:doc:`bond\_style oxdna/fene `, :doc:`pair\_style oxdna/excv ` +:doc:`bond\_style oxdna2/fene `, :doc:`pair\_coeff `, +:doc:`bond\_style oxdna/fene `, :doc:`pair\_style oxdna/excv `, +:doc:`bond\_style oxrna2/fene `, :doc:`pair\_style oxrna2/excv `, +:doc:`fix nve/dotc/langevin ` **Default:** none ---------- - -.. _Henrich: - - +.. _Henrich2: **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). -.. _Sulc2: - - - -**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). - -.. _Snodin: - - +.. _Snodin2: **(Snodin)** B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). +.. _Sulc2: + +**(Sulc)** P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + .. _Ouldridge-DPhil2: - - -**(Ouldrigde-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). +**(Ouldridge-DPhil)** T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). .. _Ouldridge2: - - **(Ouldridge)** T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). From 06c7464a20b6ceaefb01da2b77372b7618072643 Mon Sep 17 00:00:00 2001 From: Oliver Henrich Date: Fri, 15 Nov 2019 22:05:12 +0000 Subject: [PATCH 032/151] Fixed anchor error --- doc/src/fix_nve_dot.rst | 16 ++++++---------- doc/src/fix_nve_dotc_langevin.rst | 21 ++++++++------------- 2 files changed, 14 insertions(+), 23 deletions(-) diff --git a/doc/src/fix_nve_dot.rst b/doc/src/fix_nve_dot.rst index 33d9f61b49..5fc6a46ab5 100644 --- a/doc/src/fix_nve_dot.rst +++ b/doc/src/fix_nve_dot.rst @@ -26,11 +26,11 @@ Examples Description """"""""""" -Apply a rigid-body integrator as described in :ref:`(Davidchack) ` +Apply a rigid-body integrator as described in :ref:`(Davidchack) ` to a group of atoms, but without Langevin dynamics. This command performs Molecular dynamics (MD) via a velocity-Verlet algorithm and an evolution operator that rotates -the quaternion degrees of freedom, similar to the scheme outlined in :ref:`(Miller) `. +the quaternion degrees of freedom, similar to the scheme outlined in :ref:`(Miller) `. This command is the equivalent of the :doc:`fix nve/dotc/langevin ` without damping and noise and can be used to determine the stability range @@ -40,7 +40,7 @@ The command is equivalent to the :doc:`fix nve `. The particles are always considered to have a finite size. An example input file can be found in /examples/USER/cgdna/examples/duplex1/. -Further details of the implementation and stability of the integrator are contained in :ref:`(Henrich) `. +Further details of the implementation and stability of the integrator are contained in :ref:`(Henrich) `. The preprint version of the article can be found `here `_. @@ -66,19 +66,15 @@ Related commands ---------- -.. _Davidchack1: - - - -.. _Miller1: +.. _Davidchack4: **(Davidchack)** R.L Davidchack, T.E. Ouldridge, and M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). - -.. _Henrich3: +.. _Miller4: **(Miller)** T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). +.. _Henrich4: **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). diff --git a/doc/src/fix_nve_dotc_langevin.rst b/doc/src/fix_nve_dotc_langevin.rst index 408aaf919e..3143db968f 100644 --- a/doc/src/fix_nve_dotc_langevin.rst +++ b/doc/src/fix_nve_dotc_langevin.rst @@ -38,14 +38,14 @@ Description """"""""""" Apply a rigid-body Langevin-type integrator of the kind "Langevin C" -as described in :ref:`(Davidchack) ` +as described in :ref:`(Davidchack) ` to a group of atoms, which models an interaction with an implicit background solvent. This command performs Brownian dynamics (BD) via a technique that splits the integration into a deterministic Hamiltonian part and the Ornstein-Uhlenbeck process for noise and damping. The quaternion degrees of freedom are updated though an evolution operator which performs a rotation in quaternion space, preserves -the quaternion norm and is akin to :ref:`(Miller) `. +the quaternion norm and is akin to :ref:`(Miller) `. In terms of syntax this command has been closely modelled on the :doc:`fix langevin ` and its *angmom* option. But it combines @@ -86,7 +86,7 @@ dt damp), where Kb is the Boltzmann constant, T is the desired temperature, m is the mass of the particle, dt is the timestep size, and damp is the damping factor. Random numbers are used to randomize the direction and magnitude of this force as described in -:ref:`(Dunweg) `, where a uniform random number is used (instead of +:ref:`(Dunweg) `, where a uniform random number is used (instead of a Gaussian random number) for speed. @@ -128,7 +128,7 @@ The scale factor after the *angmom* keyword gives the ratio of the rotational to the translational friction coefficient. An example input file can be found in /examples/USER/cgdna/examples/duplex2/. -Further details of the implementation and stability of the integrators are contained in :ref:`(Henrich) `. +Further details of the implementation and stability of the integrators are contained in :ref:`(Henrich) `. The preprint version of the article can be found `here `_. @@ -154,24 +154,19 @@ Related commands ---------- -.. _Davidchack2: - - - -.. _Miller2: +.. _Davidchack5: **(Davidchack)** R.L Davidchack, T.E. Ouldridge, M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). - -.. _Dunweg3: +.. _Miller5: **(Miller)** T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). - -.. _Henrich4: +.. _Dunweg5: **(Dunweg)** B. Dunweg, W. Paul, Int. J. Mod. Phys. C, 2, 817-27 (1991). +.. _Henrich5: **(Henrich)** O. Henrich, Y. A. Gutierrez-Fosado, T. Curk, T. E. Ouldridge, Eur. Phys. J. E 41, 57 (2018). From 58bbbc3d8b3e68c0fab028e9dace05d218af491b Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Fri, 15 Nov 2019 18:00:25 -0700 Subject: [PATCH 033/151] Started on ComputeSnap --- src/SNAP/compute_snap.cpp | 377 ++++++++++++++++++++++++++++++++++++++ src/SNAP/compute_snap.h | 77 ++++++++ 2 files changed, 454 insertions(+) create mode 100644 src/SNAP/compute_snap.cpp create mode 100644 src/SNAP/compute_snap.h diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp new file mode 100644 index 0000000000..31b50e1902 --- /dev/null +++ b/src/SNAP/compute_snap.cpp @@ -0,0 +1,377 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "compute_snap.h" +#include +#include +#include "sna.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "force.h" +#include "pair.h" +#include "comm.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), cutsq(NULL), list(NULL), snap(NULL), + radelem(NULL), wjelem(NULL) +{ + double rfac0, rmin0; + int twojmax, switchflag, bzeroflag; + radelem = NULL; + wjelem = NULL; + + int ntypes = atom->ntypes; + int nargmin = 6+2*ntypes; + + if (narg < nargmin) error->all(FLERR,"Illegal compute snap command"); + + // default values + + rmin0 = 0.0; + switchflag = 1; + bzeroflag = 1; + quadraticflag = 0; + + // process required arguments + + memory->create(radelem,ntypes+1,"snap:radelem"); // offset by 1 to match up with types + memory->create(wjelem,ntypes+1,"snap:wjelem"); + rcutfac = atof(arg[3]); + rfac0 = atof(arg[4]); + twojmax = atoi(arg[5]); + for(int i = 0; i < ntypes; i++) + radelem[i+1] = atof(arg[6+i]); + for(int i = 0; i < ntypes; i++) + wjelem[i+1] = atof(arg[6+ntypes+i]); + + // construct cutsq + + double cut; + cutmax = 0.0; + memory->create(cutsq,ntypes+1,ntypes+1,"snap:cutsq"); + for(int i = 1; i <= ntypes; i++) { + cut = 2.0*radelem[i]*rcutfac; + if (cut > cutmax) cutmax = cut; + cutsq[i][i] = cut*cut; + for(int j = i+1; j <= ntypes; j++) { + cut = (radelem[i]+radelem[j])*rcutfac; + cutsq[i][j] = cutsq[j][i] = cut*cut; + } + } + + // process optional args + + int iarg = nargmin; + + while (iarg < narg) { + if (strcmp(arg[iarg],"rmin0") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal compute snap command"); + rmin0 = atof(arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"bzeroflag") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal compute snap command"); + bzeroflag = atoi(arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"switchflag") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal compute snap command"); + switchflag = atoi(arg[iarg+1]); + iarg += 2; + } else if (strcmp(arg[iarg],"quadraticflag") == 0) { + if (iarg+2 > narg) + error->all(FLERR,"Illegal compute snap command"); + quadraticflag = atoi(arg[iarg+1]); + iarg += 2; + } else error->all(FLERR,"Illegal compute snap command"); + } + + snaptr = new SNA(lmp,rfac0,twojmax, + rmin0,switchflag,bzeroflag); + + ncoeff = snaptr->ncoeff; + nperdim = ncoeff; + if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2; + yoffset = nperdim; + zoffset = 2*nperdim; + size_peratom_cols = 3*nperdim*atom->ntypes; + comm_reverse = size_peratom_cols; + + nmax = 0; + snap = NULL; +} + +/* ---------------------------------------------------------------------- */ + +ComputeSnap::~ComputeSnap() +{ + memory->destroy(snap); + memory->destroy(radelem); + memory->destroy(wjelem); + memory->destroy(cutsq); + delete snaptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSnap::init() +{ + if (force->pair == NULL) + error->all(FLERR,"Compute snap requires a pair style be defined"); + + if (cutmax > force->pair->cutforce) + error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff"); + + // need an occasional full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->occasional = 1; + + int count = 0; + for (int i = 0; i < modify->ncompute; i++) + if (strcmp(modify->compute[i]->style,"snap") == 0) count++; + if (count > 1 && comm->me == 0) + error->warning(FLERR,"More than one compute snap"); + snaptr->init(); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSnap::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSnap::compute() +{ + int ntotal = atom->nlocal + atom->nghost; + + invoked_peratom = update->ntimestep; + + // grow snap array if necessary + + if (atom->nmax > nmax) { + memory->destroy(snap); + nmax = atom->nmax; + memory->create(snap,nmax,size_peratom_cols, + "snap:snap"); + array = snap; + } + + // clear local array + + for (int i = 0; i < ntotal; i++) + for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { + snap[i][icoeff] = 0.0; + } + + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + const int inum = list->inum; + const int* const ilist = list->ilist; + const int* const numneigh = list->numneigh; + int** const firstneigh = list->firstneigh; + int * const type = atom->type; + + // compute sna derivatives for each atom in group + // use full neighbor list to count atoms less than cutoff + + double** const x = atom->x; + const int* const mask = atom->mask; + + for (int ii = 0; ii < inum; ii++) { + const int i = ilist[ii]; + if (mask[i] & groupbit) { + + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + const int itype = type[i]; + const double radi = radelem[itype]; + const int* const jlist = firstneigh[i]; + const int jnum = numneigh[i]; + + // const int typeoffset = threencoeff*(atom->type[i]-1); + // const int quadraticoffset = threencoeff*atom->ntypes + + // threencoeffq*(atom->type[i]-1); + const int typeoffset = 3*nperdim*(atom->type[i]-1); + + // insure rij, inside, and typej are of size jnum + + snaptr->grow_rij(jnum); + + // rij[][3] = displacements between atom I and those neighbors + // inside = indices of neighbors of I within cutoff + // typej = types of neighbors of I within cutoff + // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi + + int ninside = 0; + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + j &= NEIGHMASK; + + const double delx = x[j][0] - xtmp; + const double dely = x[j][1] - ytmp; + const double delz = x[j][2] - ztmp; + const double rsq = delx*delx + dely*dely + delz*delz; + int jtype = type[j]; + if (rsq < cutsq[itype][jtype]&&rsq>1e-20) { + snaptr->rij[ninside][0] = delx; + snaptr->rij[ninside][1] = dely; + snaptr->rij[ninside][2] = delz; + snaptr->inside[ninside] = j; + snaptr->wj[ninside] = wjelem[jtype]; + snaptr->rcutij[ninside] = (radi+radelem[jtype])*rcutfac; + ninside++; + } + } + + snaptr->compute_ui(ninside); + snaptr->compute_zi(); + if (quadraticflag) { + snaptr->compute_bi(); + } + + for (int jj = 0; jj < ninside; jj++) { + const int j = snaptr->inside[jj]; + snaptr->compute_duidrj(snaptr->rij[jj], + snaptr->wj[jj], + snaptr->rcutij[jj],jj); + snaptr->compute_dbidrj(); + + // Accumulate -dBi/dRi, -dBi/dRj + + double *snapi = snap[i]+typeoffset; + double *snapj = snap[j]+typeoffset; + + for (int icoeff = 0; icoeff < ncoeff; icoeff++) { + snapi[icoeff] += snaptr->dblist[icoeff][0]; + snapi[icoeff+yoffset] += snaptr->dblist[icoeff][1]; + snapi[icoeff+zoffset] += snaptr->dblist[icoeff][2]; + snapj[icoeff] -= snaptr->dblist[icoeff][0]; + snapj[icoeff+yoffset] -= snaptr->dblist[icoeff][1]; + snapj[icoeff+zoffset] -= snaptr->dblist[icoeff][2]; + } + + if (quadraticflag) { + const int quadraticoffset = ncoeff; + snapi += quadraticoffset; + snapj += quadraticoffset; + int ncount = 0; + for (int icoeff = 0; icoeff < ncoeff; icoeff++) { + double bi = snaptr->blist[icoeff]; + double bix = snaptr->dblist[icoeff][0]; + double biy = snaptr->dblist[icoeff][1]; + double biz = snaptr->dblist[icoeff][2]; + + // diagonal elements of quadratic matrix + + double dbxtmp = bi*bix; + double dbytmp = bi*biy; + double dbztmp = bi*biz; + + snapi[ncount] += dbxtmp; + snapi[ncount+yoffset] += dbytmp; + snapi[ncount+zoffset] += dbztmp; + snapj[ncount] -= dbxtmp; + snapj[ncount+yoffset] -= dbytmp; + snapj[ncount+zoffset] -= dbztmp; + ncount++; + + // upper-triangular elements of quadratic matrix + + for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) { + double dbxtmp = bi*snaptr->dblist[jcoeff][0] + + bix*snaptr->blist[jcoeff]; + double dbytmp = bi*snaptr->dblist[jcoeff][1] + + biy*snaptr->blist[jcoeff]; + double dbztmp = bi*snaptr->dblist[jcoeff][2] + + biz*snaptr->blist[jcoeff]; + + snapi[ncount] += dbxtmp; + snapi[ncount+yoffset] += dbytmp; + snapi[ncount+zoffset] += dbztmp; + snapj[ncount] -= dbxtmp; + snapj[ncount+yoffset] -= dbytmp; + snapj[ncount+zoffset] -= dbztmp; + ncount++; + } + } + } + } + } + } + + // communicate snap contributions between neighbor procs + + comm->reverse_comm_compute(this); + +} + +/* ---------------------------------------------------------------------- */ + +int ComputeSnap::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last,icoeff; + + m = 0; + last = first + n; + for (i = first; i < last; i++) + for (icoeff = 0; icoeff < size_peratom_cols; icoeff++) + buf[m++] = snap[i][icoeff]; + return m; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSnap::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m,icoeff; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + for (icoeff = 0; icoeff < size_peratom_cols; icoeff++) + snap[j][icoeff] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- + memory usage +------------------------------------------------------------------------- */ + +double ComputeSnap::memory_usage() +{ + + double bytes = nmax*size_peratom_cols * sizeof(double); // snap + bytes += snaptr->memory_usage(); // SNA object + + return bytes; +} diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h new file mode 100644 index 0000000000..9fa998981a --- /dev/null +++ b/src/SNAP/compute_snap.h @@ -0,0 +1,77 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(snap,ComputeSnap) + +#else + +#ifndef LMP_COMPUTE_SNAP_H +#define LMP_COMPUTE_SNAP_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeSnap : public Compute { + public: + ComputeSnap(class LAMMPS *, int, char **); + ~ComputeSnap(); + void init(); + void init_list(int, class NeighList *); + void compute(); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + double memory_usage(); + + private: + int nmax; + int ncoeff, nperdim, yoffset, zoffset; + double **cutsq; + class NeighList *list; + double **snap; + double rcutfac; + double *radelem; + double *wjelem; + class SNA* snaptr; + double cutmax; + int quadraticflag; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Compute snap requires a pair style be defined + +Self-explanatory. + +E: Compute snap cutoff is longer than pairwise cutoff + +UNDOCUMENTED + +W: More than one compute snad/atom + +Self-explanatory. + +*/ From ffc443c957644acc463a8c0d332af22bd653f778 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Fri, 15 Nov 2019 18:34:44 -0700 Subject: [PATCH 034/151] Started on ComputeSnap --- src/SNAP/compute_snap.cpp | 15 +++++++++++++-- 1 file changed, 13 insertions(+), 2 deletions(-) diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 31b50e1902..c636ee8841 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -10,7 +10,17 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* IDEAS +-Need to define a local array for snad on local and ghost atoms, in addition +a local vector of (1+6)*size_array_cols scalars. +-Reverse communicate local array +-MPI Allreduce on vector +-Copy vector and array into output array +-size_array_cols = ncoeff +-size_array_rows = total number of atoms +-Boom! + */ #include "compute_snap.h" #include #include @@ -113,7 +123,8 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2; yoffset = nperdim; zoffset = 2*nperdim; - size_peratom_cols = 3*nperdim*atom->ntypes; + size_array_rows = total number of atoms + size_array_cols = 3*nperdim*atom->ntypes; comm_reverse = size_peratom_cols; nmax = 0; @@ -178,7 +189,7 @@ void ComputeSnap::compute() if (atom->nmax > nmax) { memory->destroy(snap); nmax = atom->nmax; - memory->create(snap,nmax,size_peratom_cols, + memory->create(snap,size_array_rows,size_array_cols, "snap:snap"); array = snap; } From 3861b3cbbb32f143f85e1668bb3fac774c4f7bd6 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Sat, 16 Nov 2019 18:20:08 -0700 Subject: [PATCH 035/151] ComputeSnap is working with, matching results FitSNAP3 A matrix --- src/SNAP/compute_snap.cpp | 302 ++++++++++++++++++++++++++++++-------- src/SNAP/compute_snap.h | 9 +- 2 files changed, 250 insertions(+), 61 deletions(-) diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index c636ee8841..5c472861ec 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -12,14 +12,16 @@ ------------------------------------------------------------------------- */ /* IDEAS --Need to define a local array for snad on local and ghost atoms, in addition -a local vector of (1+6)*size_array_cols scalars. --Reverse communicate local array --MPI Allreduce on vector --Copy vector and array into output array --size_array_cols = ncoeff --size_array_rows = total number of atoms --Boom! +-DONE: Need to define a local peratom array for snad and snad on local and ghost atoms +-DONE: Reverse communicate local peratom array +-DONE: Copy peratom array into output array +-DONE: size_array_cols = nperdim (ncoeff [+quadratic]) +-DONE: size_array_rows = 1 + total number of atoms + 6 +-DONE: size_peratom = (3+6)*nperdim*ntypes +INCOMPLETE: Mappy from local to global +INCOMPLETE: modify->find_compute() +INCOMPLETE: eliminate local peratom array for viral, replace with fdotr + */ #include "compute_snap.h" #include @@ -39,10 +41,16 @@ a local vector of (1+6)*size_array_cols scalars. using namespace LAMMPS_NS; +enum{SCALAR,VECTOR,ARRAY}; + ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), cutsq(NULL), list(NULL), snap(NULL), - radelem(NULL), wjelem(NULL) + radelem(NULL), wjelem(NULL), snap_peratom(NULL) { + + array_flag = 1; + extarray = 0; + double rfac0, rmin0; int twojmax, switchflag, bzeroflag; radelem = NULL; @@ -123,12 +131,15 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2; yoffset = nperdim; zoffset = 2*nperdim; - size_array_rows = total number of atoms - size_array_cols = 3*nperdim*atom->ntypes; - comm_reverse = size_peratom_cols; + virialoffset = 3*nperdim; + natoms = atom->natoms; + size_array_rows = 1+3*natoms+6; + size_array_cols = nperdim*atom->ntypes+1; // extra col for reference potential + ndims_peratom = 9; + size_peratom = ndims_peratom*nperdim*atom->ntypes; // local atom force and virial data + comm_reverse = size_peratom; nmax = 0; - snap = NULL; } /* ---------------------------------------------------------------------- */ @@ -136,6 +147,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : ComputeSnap::~ComputeSnap() { memory->destroy(snap); + memory->destroy(snap_peratom); memory->destroy(radelem); memory->destroy(wjelem); memory->destroy(cutsq); @@ -167,8 +179,36 @@ void ComputeSnap::init() if (count > 1 && comm->me == 0) error->warning(FLERR,"More than one compute snap"); snaptr->init(); + + // allocate memory for global array + + // printf("allocate memory for global array rows = %d cols = %d\n", + // size_array_rows,size_array_cols); + memory->create(snap,size_array_rows,size_array_cols, + "snap:snap"); + array = snap; + + // INCOMPLETE: modify->find_compute() + // was called 223960 times by snappy Ta example + // that is over 600 times per config? + // how is this possible??? + + // find compute for reference energy + + char *id_pe = (char *) "thermo_pe"; + int ipe = modify->find_compute(id_pe); + c_pe = modify->compute[ipe]; + + // add compute for reference virial tensor + + char *id_virial = (char *) "snap_press"; + int ivirial = modify->find_compute(id_virial); + if (ivirial == -1) + error->all(FLERR,"compute snap requires that compute snap_press exists!"); + c_virial = modify->compute[ivirial]; } + /* ---------------------------------------------------------------------- */ void ComputeSnap::init_list(int /*id*/, NeighList *ptr) @@ -178,27 +218,34 @@ void ComputeSnap::init_list(int /*id*/, NeighList *ptr) /* ---------------------------------------------------------------------- */ -void ComputeSnap::compute() +void ComputeSnap::compute_array() { int ntotal = atom->nlocal + atom->nghost; - invoked_peratom = update->ntimestep; + invoked_array = update->ntimestep; - // grow snap array if necessary + // printf("Invoking compute snap on timestep %d\n",invoked_array); + + // grow snap_peratom array if necessary if (atom->nmax > nmax) { - memory->destroy(snap); + memory->destroy(snap_peratom); nmax = atom->nmax; - memory->create(snap,size_array_rows,size_array_cols, - "snap:snap"); - array = snap; + memory->create(snap_peratom,nmax,size_peratom, + "snap:snap_peratom"); } - // clear local array + // clear global array + // only need to zero out first row + + for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + snap[0][icoeff] = 0.0; + + // clear peratom array for (int i = 0; i < ntotal; i++) - for (int icoeff = 0; icoeff < size_peratom_cols; icoeff++) { - snap[i][icoeff] = 0.0; + for (int icoeff = 0; icoeff < size_peratom; icoeff++) { + snap_peratom[i][icoeff] = 0.0; } // invoke full neighbor list (will copy or build if necessary) @@ -228,11 +275,7 @@ void ComputeSnap::compute() const double radi = radelem[itype]; const int* const jlist = firstneigh[i]; const int jnum = numneigh[i]; - - // const int typeoffset = threencoeff*(atom->type[i]-1); - // const int quadraticoffset = threencoeff*atom->ntypes + - // threencoeffq*(atom->type[i]-1); - const int typeoffset = 3*nperdim*(atom->type[i]-1); + const int typeoffset = ndims_peratom*nperdim*(atom->type[i]-1); // insure rij, inside, and typej are of size jnum @@ -266,9 +309,9 @@ void ComputeSnap::compute() snaptr->compute_ui(ninside); snaptr->compute_zi(); - if (quadraticflag) { - snaptr->compute_bi(); - } + // if (quadraticflag) { + snaptr->compute_bi(); + // } for (int jj = 0; jj < ninside; jj++) { const int j = snaptr->inside[jj]; @@ -279,22 +322,39 @@ void ComputeSnap::compute() // Accumulate -dBi/dRi, -dBi/dRj - double *snapi = snap[i]+typeoffset; - double *snapj = snap[j]+typeoffset; + double *snadi = snap_peratom[i]+typeoffset; + double *snadj = snap_peratom[j]+typeoffset; + double *snavi = snadi+virialoffset; + double *snavj = snadj+virialoffset; for (int icoeff = 0; icoeff < ncoeff; icoeff++) { - snapi[icoeff] += snaptr->dblist[icoeff][0]; - snapi[icoeff+yoffset] += snaptr->dblist[icoeff][1]; - snapi[icoeff+zoffset] += snaptr->dblist[icoeff][2]; - snapj[icoeff] -= snaptr->dblist[icoeff][0]; - snapj[icoeff+yoffset] -= snaptr->dblist[icoeff][1]; - snapj[icoeff+zoffset] -= snaptr->dblist[icoeff][2]; + snadi[icoeff] += snaptr->dblist[icoeff][0]; + snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1]; + snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2]; + snadj[icoeff] -= snaptr->dblist[icoeff][0]; + snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1]; + snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2]; + + snavi[icoeff] += snaptr->dblist[icoeff][0]*xtmp; + snavi[icoeff+nperdim] += snaptr->dblist[icoeff][1]*ytmp; + snavi[icoeff+2*nperdim] += snaptr->dblist[icoeff][2]*ztmp; + snavi[icoeff+3*nperdim] += snaptr->dblist[icoeff][1]*ztmp; + snavi[icoeff+4*nperdim] += snaptr->dblist[icoeff][0]*ztmp; + snavi[icoeff+5*nperdim] += snaptr->dblist[icoeff][0]*ytmp; + snavj[icoeff] -= snaptr->dblist[icoeff][0]*x[j][0]; + snavj[icoeff+nperdim] -= snaptr->dblist[icoeff][1]*x[j][1]; + snavj[icoeff+2*nperdim] -= snaptr->dblist[icoeff][2]*x[j][2]; + snavj[icoeff+3*nperdim] -= snaptr->dblist[icoeff][1]*x[j][2]; + snavj[icoeff+4*nperdim] -= snaptr->dblist[icoeff][0]*x[j][2]; + snavj[icoeff+5*nperdim] -= snaptr->dblist[icoeff][0]*x[j][1]; } if (quadraticflag) { const int quadraticoffset = ncoeff; - snapi += quadraticoffset; - snapj += quadraticoffset; + snadi += quadraticoffset; + snadj += quadraticoffset; + snavi += quadraticoffset; + snavj += quadraticoffset; int ncount = 0; for (int icoeff = 0; icoeff < ncoeff; icoeff++) { double bi = snaptr->blist[icoeff]; @@ -308,12 +368,26 @@ void ComputeSnap::compute() double dbytmp = bi*biy; double dbztmp = bi*biz; - snapi[ncount] += dbxtmp; - snapi[ncount+yoffset] += dbytmp; - snapi[ncount+zoffset] += dbztmp; - snapj[ncount] -= dbxtmp; - snapj[ncount+yoffset] -= dbytmp; - snapj[ncount+zoffset] -= dbztmp; + snadi[ncount] += dbxtmp; + snadi[ncount+yoffset] += dbytmp; + snadi[ncount+zoffset] += dbztmp; + snadj[ncount] -= dbxtmp; + snadj[ncount+yoffset] -= dbytmp; + snadj[ncount+zoffset] -= dbztmp; + + snavi[ncount] += dbxtmp*xtmp; + snavi[ncount+nperdim] += dbytmp*ytmp; + snavi[ncount+2*nperdim] += dbztmp*ztmp; + snavi[ncount+3*nperdim] += dbytmp*ztmp; + snavi[ncount+4*nperdim] += dbxtmp*ztmp; + snavi[ncount+5*nperdim] += dbxtmp*ytmp; + snavj[ncount] -= dbxtmp*x[j][0]; + snavj[ncount+nperdim] -= dbytmp*x[j][1]; + snavj[ncount+2*nperdim] -= dbztmp*x[j][2]; + snavj[ncount+3*nperdim] -= dbytmp*x[j][2]; + snavj[ncount+4*nperdim] -= dbxtmp*x[j][2]; + snavj[ncount+5*nperdim] -= dbxtmp*x[j][1]; + ncount++; // upper-triangular elements of quadratic matrix @@ -326,24 +400,132 @@ void ComputeSnap::compute() double dbztmp = bi*snaptr->dblist[jcoeff][2] + biz*snaptr->blist[jcoeff]; - snapi[ncount] += dbxtmp; - snapi[ncount+yoffset] += dbytmp; - snapi[ncount+zoffset] += dbztmp; - snapj[ncount] -= dbxtmp; - snapj[ncount+yoffset] -= dbytmp; - snapj[ncount+zoffset] -= dbztmp; + snadi[ncount] += dbxtmp; + snadi[ncount+yoffset] += dbytmp; + snadi[ncount+zoffset] += dbztmp; + snadj[ncount] -= dbxtmp; + snadj[ncount+yoffset] -= dbytmp; + snadj[ncount+zoffset] -= dbztmp; + + snavi[ncount] += dbxtmp*xtmp; + snavi[ncount+nperdim] += dbytmp*ytmp; + snavi[ncount+2*nperdim] += dbztmp*ztmp; + snavi[ncount+3*nperdim] += dbytmp*ztmp; + snavi[ncount+4*nperdim] += dbxtmp*ztmp; + snavi[ncount+5*nperdim] += dbxtmp*ytmp; + snavj[ncount] -= dbxtmp*x[j][0]; + snavj[ncount+nperdim] -= dbytmp*x[j][1]; + snavj[ncount+2*nperdim] -= dbztmp*x[j][2]; + snavj[ncount+3*nperdim] -= dbytmp*x[j][2]; + snavj[ncount+4*nperdim] -= dbxtmp*x[j][2]; + snavj[ncount+5*nperdim] -= dbxtmp*x[j][1]; + ncount++; } } } } + + // Accumulate Bi + + // linear contributions + + for (int icoeff = 0; icoeff < ncoeff; icoeff++) + snap[0][icoeff] += snaptr->blist[icoeff]; + + // quadratic contributions + + if (quadraticflag) { + for (int icoeff = 0; icoeff < ncoeff; icoeff++) { + double bveci = snaptr->blist[icoeff]; + snap[0][icoeff] += 0.5*bveci*bveci; + for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) { + double bvecj = snaptr->blist[jcoeff]; + snap[0][icoeff] += bveci*bvecj; + } + } + } } } + // INCOMPLETE + // can get rid of virial from snap_peratom by doing + // equivalent of Pair::virial_fdotr_compute() + // before reverse communicate of snap_peratom + // communicate snap contributions between neighbor procs comm->reverse_comm_compute(this); + // construct global array + + for (int itype = 0; itype < atom->ntypes; itype++) { + const int typeoffset = 3*nperdim*itype; + for (int icoeff = 0; icoeff < nperdim; icoeff++) { + + // assign force rows + // INCOMPLETE ignore local-global mapping for now + + int irow = 1; + for (int i = 0; i < atom->nlocal; i++) { + double *snadi = snap_peratom[i]+typeoffset; + snap[irow++][icoeff+typeoffset] = snadi[icoeff]; + snap[irow++][icoeff+typeoffset] = snadi[icoeff+yoffset]; + snap[irow++][icoeff+typeoffset] = snadi[icoeff+zoffset]; + + } + + // assign virial row + + int irow0 = irow; + snap[irow++][icoeff+typeoffset] = 0.0; + snap[irow++][icoeff+typeoffset] = 0.0; + snap[irow++][icoeff+typeoffset] = 0.0; + snap[irow++][icoeff+typeoffset] = 0.0; + snap[irow++][icoeff+typeoffset] = 0.0; + snap[irow++][icoeff+typeoffset] = 0.0; + + for (int i = 0; i < atom->nlocal; i++) { + double *snavi = snap_peratom[i]+typeoffset+virialoffset; + irow = irow0; + snap[irow++][icoeff+typeoffset] += snavi[icoeff]; + snap[irow++][icoeff+typeoffset] += snavi[icoeff+1*nperdim]; + snap[irow++][icoeff+typeoffset] += snavi[icoeff+2*nperdim]; + snap[irow++][icoeff+typeoffset] += snavi[icoeff+3*nperdim]; + snap[irow++][icoeff+typeoffset] += snavi[icoeff+4*nperdim]; + snap[irow++][icoeff+typeoffset] += snavi[icoeff+5*nperdim]; + } + + } + } + + // assign energy row + + int icol = size_array_cols-1; + int irow = 0; + double reference_energy = c_pe->compute_scalar(); + snap[irow++][icol] = reference_energy; + + // assign force rows + // INCOMPLETE ignore local-global mapping for now + + for (int i = 0; i < atom->nlocal; i++) { + snap[irow++][icol] = atom->f[i][0]; + snap[irow++][icol] = atom->f[i][1]; + snap[irow++][icol] = atom->f[i][2]; + } + + // assign virial row + // switch to Voigt notation + + c_virial->compute_vector(); + snap[irow++][icol] = c_virial->vector[0]; + snap[irow++][icol] = c_virial->vector[1]; + snap[irow++][icol] = c_virial->vector[2]; + snap[irow++][icol] = c_virial->vector[5]; + snap[irow++][icol] = c_virial->vector[4]; + snap[irow++][icol] = c_virial->vector[3]; + } /* ---------------------------------------------------------------------- */ @@ -355,8 +537,8 @@ int ComputeSnap::pack_reverse_comm(int n, int first, double *buf) m = 0; last = first + n; for (i = first; i < last; i++) - for (icoeff = 0; icoeff < size_peratom_cols; icoeff++) - buf[m++] = snap[i][icoeff]; + for (icoeff = 0; icoeff < size_peratom; icoeff++) + buf[m++] = snap_peratom[i][icoeff]; return m; } @@ -369,8 +551,8 @@ void ComputeSnap::unpack_reverse_comm(int n, int *list, double *buf) m = 0; for (i = 0; i < n; i++) { j = list[i]; - for (icoeff = 0; icoeff < size_peratom_cols; icoeff++) - snap[j][icoeff] += buf[m++]; + for (icoeff = 0; icoeff < size_peratom; icoeff++) + snap_peratom[j][icoeff] += buf[m++]; } } @@ -381,8 +563,10 @@ void ComputeSnap::unpack_reverse_comm(int n, int *list, double *buf) double ComputeSnap::memory_usage() { - double bytes = nmax*size_peratom_cols * sizeof(double); // snap - bytes += snaptr->memory_usage(); // SNA object + double bytes = size_array_rows*size_array_cols * + sizeof(double); // snap + bytes += nmax*size_peratom * sizeof(double); // snap_peratom + bytes += snaptr->memory_usage(); // SNA object return bytes; } diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h index 9fa998981a..970c79c67e 100644 --- a/src/SNAP/compute_snap.h +++ b/src/SNAP/compute_snap.h @@ -30,23 +30,28 @@ class ComputeSnap : public Compute { ~ComputeSnap(); void init(); void init_list(int, class NeighList *); - void compute(); + void compute_array(); int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); double memory_usage(); private: - int nmax; + int natoms, nmax, size_peratom; int ncoeff, nperdim, yoffset, zoffset; + int virialoffset, ndims_peratom; double **cutsq; class NeighList *list; double **snap; + double **snap_peratom; double rcutfac; double *radelem; double *wjelem; class SNA* snaptr; double cutmax; int quadraticflag; + + Compute *c_pe; + Compute *c_virial; }; } From 7f448a02b1fa3d6c201a8701c653c0c9af6d2cd7 Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 17 Nov 2019 22:01:29 +0300 Subject: [PATCH 036/151] Add examples/water --- examples/water/data.spce | 9029 +++++++++++++++++++++++++++++++++++++ examples/water/data_file | 19 + examples/water/in_massive | 80 + 3 files changed, 9128 insertions(+) create mode 100644 examples/water/data.spce create mode 100644 examples/water/data_file create mode 100644 examples/water/in_massive diff --git a/examples/water/data.spce b/examples/water/data.spce new file mode 100644 index 0000000000..1e8a4a0913 --- /dev/null +++ b/examples/water/data.spce @@ -0,0 +1,9029 @@ +LAMMPS Atom File + + 4500 atoms + 3000 bonds + 1500 angles + 0 dihedrals + 0 impropers + + 2 atom types + 1 bond types + 1 angle types + + 0.02645 35.53280 xlo xhi + 0.02645 35.53280 ylo yhi + 0.02641 35.47360 zlo zhi + +Masses + + 1 15.9994 + 2 1.00794 + +Atoms + + 1 1 1 -0.8472 12.12456 28.09298 22.27452 0 1 0 + 2 1 2 0.4236 12.53683 28.75606 22.89928 0 1 0 + 3 1 2 0.4236 11.49482 28.56390 21.65678 0 1 0 + 4 2 1 -0.8472 1.17079 29.37777 23.72984 1 -1 0 + 5 2 2 0.4236 1.91804 29.48483 23.07399 1 -1 0 + 6 2 2 0.4236 0.40074 28.91964 23.28586 1 -1 0 + 7 3 1 -0.8472 29.68313 14.73733 21.62793 -1 0 0 + 8 3 2 0.4236 30.54284 14.93741 21.15800 -1 0 0 + 9 3 2 0.4236 29.73135 15.07344 22.56848 -1 0 0 + 10 4 1 -0.8472 10.87272 7.00153 35.10920 0 1 0 + 11 4 2 0.4236 11.11057 6.21663 34.53712 0 1 0 + 12 4 2 0.4236 9.95658 7.32301 34.86983 0 1 0 + 13 5 1 -0.8472 9.46588 6.43648 19.79899 0 1 0 + 14 5 2 0.4236 9.04840 6.32936 18.89668 0 1 0 + 15 5 2 0.4236 10.31722 5.91326 19.83657 0 1 0 + 16 6 1 -0.8472 3.17905 29.69801 22.11922 0 0 0 + 17 6 2 0.4236 3.19240 30.63289 21.76465 0 0 0 + 18 6 2 0.4236 3.38651 29.05797 21.37944 0 0 0 + 19 7 1 -0.8472 23.38618 11.29979 30.78238 0 0 0 + 20 7 2 0.4236 23.69882 10.46688 31.23897 0 0 0 + 21 7 2 0.4236 24.17354 11.79208 30.41132 0 0 0 + 22 8 1 -0.8472 11.03761 10.46106 30.14741 0 1 0 + 23 8 2 0.4236 10.94682 11.45112 30.25464 0 1 0 + 24 8 2 0.4236 11.60678 10.09680 30.88450 0 1 0 + 25 9 1 -0.8472 26.24001 25.40937 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+ 1484 1 4451 4450 4452 + 1485 1 4454 4453 4455 + 1486 1 4457 4456 4458 + 1487 1 4460 4459 4461 + 1488 1 4463 4462 4464 + 1489 1 4466 4465 4467 + 1490 1 4469 4468 4470 + 1491 1 4472 4471 4473 + 1492 1 4475 4474 4476 + 1493 1 4478 4477 4479 + 1494 1 4481 4480 4482 + 1495 1 4484 4483 4485 + 1496 1 4487 4486 4488 + 1497 1 4490 4489 4491 + 1498 1 4493 4492 4494 + 1499 1 4496 4495 4497 + 1500 1 4499 4498 4500 diff --git a/examples/water/data_file b/examples/water/data_file new file mode 100644 index 0000000000..2f9d10f9d9 --- /dev/null +++ b/examples/water/data_file @@ -0,0 +1,19 @@ +# data + +3 atoms + +1 atom types + +-10 10 xlo xhi +-10 10 ylo yhi +-10 10 zlo zhi + +Masses + +1 1.00794 + +Atoms + +1 1 0 0 0 +2 1 1.5 0 0 +3 1 0 1.5 0 diff --git a/examples/water/in_massive b/examples/water/in_massive new file mode 100644 index 0000000000..22d4e0c661 --- /dev/null +++ b/examples/water/in_massive @@ -0,0 +1,80 @@ +#LAMMPS input file +#All informations can be find on http://lammps.sandia.gov/ + +#choose the system of unit (real, metal, SI...) +units real + +#define the boundary conditions, periodic here +boundary p p p + +#define the atom style, bond style and angle style +atom_style full +bond_style harmonic +angle_style harmonic +atom_modify map array + +#comm_modify cutoff 15 +#atom_modify first water +#neigh_modify cluster yes + +#choose the interaction between water molecules: +pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0 +pair_modify table 0 +#water model is TIP4P/2005 +#water molecules less than 1nm from each other interact via a cut lennard jones potential +#water molecules interact via coulomb interactions calculated in real or conjugate space depending on the distance separating molecules + +#define the long-range solver (here for long range coulombic interaction) +suffix off +newton on +kspace_style pppm/tip4p 1.0e-5 +suffix on + +#neighbor 5.0 bin +#neigh_modify every 1 check yes + +#import the initial position of atoms, the coordinates of the box, etc +read_data data.spce +replicate 2 2 2 + +#define the pair coeff for LJ interaction +pair_coeff * * 0.0 0.0 +pair_coeff 1 1 0.1852 3.1589 + +#define the coef for water molecule (distances between O-H and angle between H-O-H atoms) +bond_coeff 1 0.0 0.9572 +angle_coeff 1 0.0 104.52 + +#define groups +group water type 1 2 + +#maintain the water molecule rigid +fix 1 water shake 1.0e-4 200 0 b 1 a 1 + +#udate position and velocity each timesteps using constant NVE integration +fix 2 water nve + +#apply Langevin thermostat on water molecules +#fix 3 water langevin 300.0 300.0 100.0 123 + +#choose how often you want thermodynamic info to be print during the computation +thermo 1000 +thermo_modify flush yes +thermo_style custom step etotal ke pe temp evdwl ecoul elong press +#thermo_modify format float "%.15g" +#give an initial random velocity to water molecule (corresponding to a temperature equal to 300K) +velocity water create 300 123 + +#print the position of atoms to visualise it with VMD for example +#dump 4 all atom 1 dump.lammpstrj +#dump_modify 4 flush yes + +#if $(is_active(package,gpu)) & +# then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz"& +# else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" + +#choose the timestep, 2fs is a common choice +timestep 1 + +#run during 50000 timestep (0.1 ns) +run 50000 From ca8d1ac2ff54a5826d9acbe175619e14a50673de Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 17 Nov 2019 22:02:56 +0300 Subject: [PATCH 037/151] Simplify tip4p GPU memory resize using 'resize_ib' --- lib/gpu/lal_lj_tip4p_long.cpp | 19 ++++++++----------- 1 file changed, 8 insertions(+), 11 deletions(-) diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index 9714e9bf91..7e2b8ecc72 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -182,11 +182,12 @@ void LJ_TIP4PLong::loop(const bool _eflag, const bool _vflag) { this->k_pair.set_size(GX,BX); if (vflag){ - this->ansO.resize(ainum*3); + this->ansO.resize_ib(ainum*3); } else { - this->ansO.resize(ainum); + this->ansO.resize_ib(ainum); } this->ansO.zero(); + this->device->gpu->sync(); this->k_pair.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, @@ -210,28 +211,24 @@ void LJ_TIP4PLong::copy_relations_data(int **hn, double **newsit int* tag, int *map_array, int map_size, int *sametag, int max_same, int ago){ int nall = n; const int hn_sz = n*4; // matrix size = col size * col number - if(hn_sz > hneight.cols()){ - hneight.resize(hn_sz+1); - } + hneight.resize_ib(hn_sz+1); if (ago == 0) hneight.zero(); - if(n > m.cols()){ - m.resize(n+1); - } + m.resize_ib(n+1); m.zero(); UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY); - if(this->tag.cols() < nall) this->tag.resize(nall); + this->tag.resize_ib(nall); for(int i=0; itag, host_tag_write, nall, false); if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same); - if(this->atom_sametag.cols() < nall) this->atom_sametag.resize(nall); + this->atom_sametag.resize_ib(nall); for(int i=0; iatom_sametag, host_tag_write, nall, false); if(map_size>host_tag_write.cols()) host_tag_write.resize(map_size); - if(this->map_array.cols() < map_size) this->map_array.resize(map_size); + this->map_array.resize_ib(map_size); for(int i=0; imap_array, host_tag_write, map_size, false); From 4febc7f794dd797aac0c77aec96fc09219b2b9bb Mon Sep 17 00:00:00 2001 From: Vsevak Date: Sun, 17 Nov 2019 22:22:56 +0300 Subject: [PATCH 038/151] Add copyright and fix style --- doc/src/pair_lj.rst | 3 + lib/gpu/lal_lj_tip4p_long.cpp | 121 ++-- lib/gpu/lal_lj_tip4p_long.cu | 900 +++++++++++++------------ lib/gpu/lal_lj_tip4p_long.h | 35 +- lib/gpu/lal_lj_tip4p_long_ext.cpp | 83 ++- src/GPU/pair_lj_cut_tip4p_long_gpu.cpp | 113 ++-- src/GPU/pair_lj_cut_tip4p_long_gpu.h | 18 +- 7 files changed, 684 insertions(+), 589 deletions(-) diff --git a/doc/src/pair_lj.rst b/doc/src/pair_lj.rst index 18bba57c1a..54140a9faf 100644 --- a/doc/src/pair_lj.rst +++ b/doc/src/pair_lj.rst @@ -102,6 +102,9 @@ pair\_style lj/cut/tip4p/long/omp command pair\_style lj/cut/tip4p/long/opt command ========================================= +pair\_style lj/cut/tip4p/long/gpu command +===================================== + Syntax """""" diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp index 7e2b8ecc72..9b20aea638 100644 --- a/lib/gpu/lal_lj_tip4p_long.cpp +++ b/lib/gpu/lal_lj_tip4p_long.cpp @@ -1,3 +1,18 @@ +/************************************************************************** + lj_tip4p_long.cpp + ------------------- + V. Nikolskiy (HSE) + + Class for acceleration of the lj/tip4p/long pair style + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : thevsevak@gmail.com +***************************************************************************/ + #if defined(USE_OPENCL) #include "lj_tip4p_long_cl.h" #elif defined(USE_CUDART) @@ -29,21 +44,21 @@ int LJ_TIP4PLong::bytes_per_atom(const int max_nbors) const { template int LJ_TIP4PLong::init(const int ntypes, - double **host_cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, - double **host_lj4, double **host_offset, - double *host_special_lj, const int nlocal, - const int tH, const int tO, - const double a, const double qd, - const int nall, const int max_nbors, - const int maxspecial, const double cell_size, - const double gpu_split, FILE *_screen, - double **host_cut_ljsq, - const double host_cut_coulsq, const double host_cut_coulsqplus, - double *host_special_coul, const double qqrd2e, - const double g_ewald, int* tag, - int *map_array, int map_size, - int *sametag, int max_same) { + double **host_cutsq, double **host_lj1, + double **host_lj2, double **host_lj3, + double **host_lj4, double **host_offset, + double *host_special_lj, const int nlocal, + const int tH, const int tO, + const double a, const double qd, + const int nall, const int max_nbors, + const int maxspecial, const double cell_size, + const double gpu_split, FILE *_screen, + double **host_cut_ljsq, + const double host_cut_coulsq, const double host_cut_coulsqplus, + double *host_special_coul, const double qqrd2e, + const double g_ewald, int* tag, + int *map_array, int map_size, + int *sametag, int max_same) { int success; success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split, _screen,lj_tip4p_long,"k_lj_tip4p_long"); @@ -91,7 +106,7 @@ int LJ_TIP4PLong::init(const int ntypes, } ucl_copy(sp_lj,host_write,8,false); - force_comp.alloc(72*72, *(this->ucl_device), UCL_READ_WRITE); + //force_comp.alloc(72*72, *(this->ucl_device), UCL_READ_WRITE); _qqrd2e=qqrd2e; _g_ewald=g_ewald; @@ -103,26 +118,26 @@ int LJ_TIP4PLong::init(const int ntypes, ansO.alloc(nall,*(this->ucl_device), UCL_READ_WRITE); // Allocate a host write buffer for data initialization - UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY); - this->tag.alloc(nall,*(this->ucl_device), UCL_READ_WRITE); + UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_READ_WRITE); + this->tag.alloc(nall,*(this->ucl_device), UCL_READ_ONLY); for(int i=0; itag, host_tag_write, nall, false); //if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same); - this->atom_sametag.alloc(nall, *(this->ucl_device), UCL_READ_WRITE); + this->atom_sametag.alloc(nall, *(this->ucl_device), UCL_READ_ONLY); for(int i=0; iatom_sametag, host_tag_write, nall, false); - if(map_size>host_tag_write.cols()) host_tag_write.resize(map_size); - this->map_array.alloc(map_size,*(this->ucl_device), UCL_READ_WRITE); + host_tag_write.resize_ib(map_size); + this->map_array.alloc(map_size,*(this->ucl_device), UCL_READ_ONLY); for(int i=0; imap_array, host_tag_write, map_size, false); _allocated=true; this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+cutsq.row_bytes()+ - sp_lj.row_bytes() + hneight.row_bytes()+m.row_bytes()+ - this->tag.row_bytes()+this->atom_sametag.row_bytes() + - this->map_array.row_bytes(); + sp_lj.row_bytes() + hneight.row_bytes()+m.row_bytes()+ + this->tag.row_bytes()+this->atom_sametag.row_bytes() + + this->map_array.row_bytes(); return 0; } @@ -143,7 +158,7 @@ void LJ_TIP4PLong::clear() { atom_sametag.clear(); map_array.clear(); ansO.clear(); - force_comp.clear(); + //force_comp.clear(); k_pair_distrib.clear(); @@ -192,47 +207,47 @@ void LJ_TIP4PLong::loop(const bool _eflag, const bool _vflag) { &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, - &hneight, &m, &TypeO, &TypeH, &alpha, - &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald, - &cut_coulsq, &cut_coulsqplus, &tag, &map_array, - &atom_sametag, &this->ansO); + &hneight, &m, &TypeO, &TypeH, &alpha, + &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald, + &cut_coulsq, &cut_coulsqplus, &tag, &map_array, + &atom_sametag, &this->ansO); GX=static_cast(ceil(static_cast(this->ans->inum())/BX)); this->k_pair_distrib.set_size(GX,BX); this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv, &eflag, &vflag, - &ainum, &nbor_pitch, &this->_threads_per_atom, - &hneight, &m, &TypeO, &TypeH, &alpha, - &this->atom->q, &this->ansO); + &ainum, &nbor_pitch, &this->_threads_per_atom, + &hneight, &m, &TypeO, &TypeH, &alpha, + &this->atom->q, &this->ansO); this->time_pair.stop(); } template void LJ_TIP4PLong::copy_relations_data(int **hn, double **newsite, int n, - int* tag, int *map_array, int map_size, int *sametag, int max_same, int ago){ - int nall = n; - const int hn_sz = n*4; // matrix size = col size * col number - hneight.resize_ib(hn_sz+1); - if (ago == 0) - hneight.zero(); - m.resize_ib(n+1); - m.zero(); + int* tag, int *map_array, int map_size, int *sametag, int max_same, int ago){ + int nall = n; + const int hn_sz = n*4; // matrix size = col size * col number + hneight.resize_ib(hn_sz); + if (ago == 0) + hneight.zero(); + m.resize_ib(n); + m.zero(); - UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY); - this->tag.resize_ib(nall); - for(int i=0; itag, host_tag_write, nall, false); + UCL_H_Vec host_tag_write(nall,*(this->ucl_device),UCL_WRITE_ONLY); + this->tag.resize_ib(nall); + for(int i=0; itag, host_tag_write, nall, false); - if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same); - this->atom_sametag.resize_ib(nall); - for(int i=0; iatom_sametag, host_tag_write, nall, false); + host_tag_write.resize_ib(max_same); + this->atom_sametag.resize_ib(nall); + for(int i=0; iatom_sametag, host_tag_write, nall, false); - if(map_size>host_tag_write.cols()) host_tag_write.resize(map_size); - this->map_array.resize_ib(map_size); - for(int i=0; imap_array, host_tag_write, map_size, false); + host_tag_write.resize_ib(map_size); + this->map_array.resize_ib(map_size); + for(int i=0; imap_array, host_tag_write, map_size, false); - host_tag_write.clear(); + host_tag_write.clear(); } template class LJ_TIP4PLong; diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu index 1ea6de1d41..2301cb39a7 100644 --- a/lib/gpu/lal_lj_tip4p_long.cu +++ b/lib/gpu/lal_lj_tip4p_long.cu @@ -1,3 +1,18 @@ +// ************************************************************************** +// lj_tip4p_long.cu +// ------------------- +// V. Nikolskiy (HSE) +// +// Device code for acceleration of the lj/tip4p/long pair style +// +// __________________________________________________________________________ +// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) +// __________________________________________________________________________ +// +// begin : +// email : thevsevak@gmail.com +// ***************************************************************************/ + #ifdef NV_KERNEL #include "lal_aux_fun1.h" @@ -14,6 +29,8 @@ texture q_tex; #define q_tex q_ #endif +#include + ucl_inline int atom_mapping(const __global int *map, int glob){ return map[glob]; } @@ -50,484 +67,487 @@ ucl_inline int closest_image(int i, int j, const __global int* sametag, } ucl_inline void compute_newsite(int iO, int iH1, int iH2, - __global numtyp4 *xM, - numtyp alpha, const __global numtyp4 *restrict x_){ - numtyp4 xO; fetch4(xO,iO,pos_tex); - numtyp4 xH1; fetch4(xH1,iH1,pos_tex); - numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + __global numtyp4 *xM, + numtyp alpha, const __global numtyp4 *restrict x_){ + numtyp4 xO; fetch4(xO,iO,pos_tex); + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); - numtyp delx1 = xH1.x - xO.x; - numtyp dely1 = xH1.y - xO.y; - numtyp delz1 = xH1.z - xO.z; + numtyp delx1 = xH1.x - xO.x; + numtyp dely1 = xH1.y - xO.y; + numtyp delz1 = xH1.z - xO.z; - numtyp delx2 = xH2.x - xO.x; - numtyp dely2 = xH2.y - xO.y; - numtyp delz2 = xH2.z - xO.z; + numtyp delx2 = xH2.x - xO.x; + numtyp dely2 = xH2.y - xO.y; + numtyp delz2 = xH2.z - xO.z; - numtyp ap = alpha * (numtyp)0.5; + numtyp ap = alpha * (numtyp)0.5; - (*xM).x = xO.x + ap * (delx1 + delx2); - (*xM).y = xO.y + ap * (dely1 + dely2); - (*xM).z = xO.z + ap * (delz1 + delz2); + (*xM).x = xO.x + ap * (delx1 + delx2); + (*xM).y = xO.y + ap * (dely1 + dely2); + (*xM).z = xO.z + ap * (delz1 + delz2); } __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_, - __global acctyp4 *restrict ans, - __global acctyp *restrict engv, - const int eflag, const int vflag, const int inum, - const int nbor_pitch, const int t_per_atom, - __global int *restrict hneigh, - __global numtyp4 *restrict m, - const int typeO, const int typeH, - const numtyp alpha, - const __global numtyp *restrict q_, const __global acctyp4 *restrict ansO) { - int tid, ii, offset; - atom_info(t_per_atom,ii,tid,offset); - int i = BLOCK_ID_X*(BLOCK_SIZE_X)+tid; + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom, + __global int *restrict hneigh, + __global numtyp4 *restrict m, + const int typeO, const int typeH, + const numtyp alpha, + const __global numtyp *restrict q_, const __global acctyp4 *restrict ansO) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + int i = BLOCK_ID_X*(BLOCK_SIZE_X)+tid; - acctyp4 f; - f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + acctyp4 f; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - if (i 0) { - vM = ansO[inum +iO]; - engv[inum*2 + i] += vM.x * (acctyp)0.5 * alpha; - engv[inum*3 + i] += vM.y * (acctyp)0.5 * alpha; - engv[inum*4 + i] += vM.z * (acctyp)0.5 * alpha; - vM = ansO[inum*2+iO]; - engv[inum*5 + i] += vM.x * (acctyp)0.5 * alpha; - engv[inum*6 + i] += vM.y * (acctyp)0.5 * alpha; - engv[inum*7 + i] += vM.z * (acctyp)0.5 * alpha; - } - } - } else { - fM = ansO[i]; - int iH1 = hneigh[i*4 ]; - int iH2 = hneigh[i*4+1]; - f.x += fM.x * (acctyp)(1 - alpha); - f.y += fM.y * (acctyp)(1 - alpha); - f.z += fM.z * (acctyp)(1 - alpha); - if (eflag > 0) { - eM = engv[i+inum]; - engv[inum+i] = eM*(acctyp)(1 - alpha); - if (iH1 < inum) engv[inum+iH1] += eM * (acctyp)0.5 * alpha; - if (iH2 < inum) engv[inum+iH2] += eM * (acctyp)0.5 * alpha; - } - if (vflag > 0) { - vM = ansO[inum + i]; - engv[inum*2 + i] += vM.x * (acctyp)(1 - alpha); - engv[inum*3 + i] += vM.y * (acctyp)(1 - alpha); - engv[inum*4 + i] += vM.z * (acctyp)(1 - alpha); - vM = ansO[inum*2 + i]; - engv[inum*5 + i] += vM.x * (acctyp)(1 - alpha); - engv[inum*6 + i] += vM.y * (acctyp)(1 - alpha); - engv[inum*7 + i] += vM.z * (acctyp)(1 - alpha); - } - } - acctyp4 old=ans[i]; - old.x+=f.x; - old.y+=f.y; - old.z+=f.z; - ans[i]=old; - } // if ii + if (i 0) { + vM = ansO[inum +iO]; + engv[inum*2 + i] += vM.x * (acctyp)0.5 * alpha; + engv[inum*3 + i] += vM.y * (acctyp)0.5 * alpha; + engv[inum*4 + i] += vM.z * (acctyp)0.5 * alpha; + vM = ansO[inum*2+iO]; + engv[inum*5 + i] += vM.x * (acctyp)0.5 * alpha; + engv[inum*6 + i] += vM.y * (acctyp)0.5 * alpha; + engv[inum*7 + i] += vM.z * (acctyp)0.5 * alpha; + } + } + } else { + fM = ansO[i]; + int iH1 = hneigh[i*4 ]; + int iH2 = hneigh[i*4+1]; + f.x += fM.x * (acctyp)(1 - alpha); + f.y += fM.y * (acctyp)(1 - alpha); + f.z += fM.z * (acctyp)(1 - alpha); + if (eflag > 0) { + eM = engv[i+inum]; + engv[inum+i] = eM*(acctyp)(1 - alpha); + if (iH1 < inum) engv[inum+iH1] += eM * (acctyp)0.5 * alpha; + if (iH2 < inum) engv[inum+iH2] += eM * (acctyp)0.5 * alpha; + } + if (vflag > 0) { + vM = ansO[inum + i]; + engv[inum*2 + i] += vM.x * (acctyp)(1 - alpha); + engv[inum*3 + i] += vM.y * (acctyp)(1 - alpha); + engv[inum*4 + i] += vM.z * (acctyp)(1 - alpha); + vM = ansO[inum*2 + i]; + engv[inum*5 + i] += vM.x * (acctyp)(1 - alpha); + engv[inum*6 + i] += vM.y * (acctyp)(1 - alpha); + engv[inum*7 + i] += vM.z * (acctyp)(1 - alpha); + } + } + acctyp4 old=ans[i]; + old.x+=f.x; + old.y+=f.y; + old.z+=f.z; + ans[i]=old; + } // if ii } __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, - const __global numtyp4 *restrict lj1, - const __global numtyp4 *restrict lj3, - const int lj_types, - const __global numtyp *restrict sp_lj, - const __global int * dev_nbor, - const __global int * dev_packed, - __global acctyp4 *restrict ans, - __global acctyp *restrict engv, - const int eflag, const int vflag, const int inum, - const int nbor_pitch, const int t_per_atom, - __global int *restrict hneigh, - __global numtyp4 *restrict m, - const int typeO, const int typeH, - const numtyp alpha, - const __global numtyp *restrict q_, - const __global numtyp *restrict cutsq, - const numtyp qqrd2e, const numtyp g_ewald, - const numtyp cut_coulsq, const numtyp cut_coulsqplus, - const __global int *restrict tag, const __global int *restrict map, - const __global int *restrict sametag, __global acctyp4 *restrict ansO) { - int tid, ii, offset; - atom_info(t_per_atom,ii,tid,offset); + const __global numtyp4 *restrict lj1, + const __global numtyp4 *restrict lj3, + const int lj_types, + const __global numtyp *restrict sp_lj, + const __global int * dev_nbor, + const __global int * dev_packed, + __global acctyp4 *restrict ans, + __global acctyp *restrict engv, + const int eflag, const int vflag, const int inum, + const int nbor_pitch, const int t_per_atom, + __global int *restrict hneigh, + __global numtyp4 *restrict m, + const int typeO, const int typeH, + const numtyp alpha, + const __global numtyp *restrict q_, + const __global numtyp *restrict cutsq, + const numtyp qqrd2e, const numtyp g_ewald, + const numtyp cut_coulsq, const numtyp cut_coulsqplus, + const __global int *restrict tag, const __global int *restrict map, + const __global int *restrict sametag, __global acctyp4 *restrict ansO) { + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); - acctyp energy = (acctyp)0; - acctyp e_coul = (acctyp)0; - acctyp4 f, fO; - f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; - fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0; - acctyp virial[6],vO[6]; - for (int i=0; i<6; i++) { - virial[i]=(acctyp)0; - vO[i]=(acctyp)0; - } + acctyp energy = (acctyp)0; + acctyp e_coul = (acctyp)0; + acctyp4 f, fO; + f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0; + fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0; + acctyp virial[6],vO[6]; + for (int i=0; i<6; i++) { + virial[i]=(acctyp)0; + vO[i]=(acctyp)0; + } - if (ii= inum) { - non_local_oxy = 1; - if(m[iO].w == 0) { - compute_newsite(iO,iH1,iH2, &m[iO], alpha, x_); - numtyp qO; fetch(qO,iO,q_tex); - m[iO].w = qO; - } - } - } + hneigh[iO*4+0] = iH1; + hneigh[iO*4+1] = iH2; + hneigh[iO*4+2] = -1; + } else { + iO = hneigh[i *4 ]; + iH1 = hneigh[iO*4 ]; + iH2 = hneigh[iO*4+1]; + } + if (iO >= inum) { + non_local_oxy = 1; + if(fabs(m[iO].w) <= FLT_EPSILON) { + compute_newsite(iO,iH1,iH2, &m[iO], alpha, x_); + numtyp qO; fetch(qO,iO,q_tex); + m[iO].w = qO; + } + } + } - for ( ; nbor0) { - numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y); - energy += factor_lj * (e - lj3[mtype].z); - } - if (vflag>0) { - virial[0] += delx*delx*forcelj; - virial[1] += dely*dely*forcelj; - virial[2] += delz*delz*forcelj; - virial[3] += delx*dely*forcelj; - virial[4] += delx*delz*forcelj; - virial[5] += dely*delz*forcelj; - } - } // if LJ + if (eflag>0) { + numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y); + energy += factor_lj * (e - lj3[mtype].z); + } + if (vflag>0) { + virial[0] += delx*delx*forcelj; + virial[1] += dely*dely*forcelj; + virial[2] += delz*delz*forcelj; + virial[3] += delx*dely*forcelj; + virial[4] += delx*delz*forcelj; + virial[5] += dely*delz*forcelj; + } + } // if LJ - if (rsq < cut_coulsqplus) { //cut_coulsqplus - int jH1, jH2, jO; - numtyp qj; fetch(qj,j,q_tex); - numtyp4 x2 = jx; - if(itype == typeO || jtype == typeO) { - if (jtype == typeO) { - jO = j; - if (hneigh[j*4+2] != -1) { - jH1 = atom_mapping(map,tag[j] + 1); - jH2 = atom_mapping(map,tag[j] + 2); - // set iH1,iH2 to closest image to O - jH1 = closest_image(j, jH1, sametag, x_); - jH2 = closest_image(j, jH2, sametag, x_); - hneigh[j*4 ] = jH1; - hneigh[j*4+1] = jH2; - hneigh[j*4+2] = -1; - hneigh[jH1*4 ] = j; - hneigh[jH1*4+1] += -1; - hneigh[jH1*4+2] = -1; - hneigh[jH2*4 ] = j; - hneigh[jH2*4+1] += -1; - hneigh[jH2*4+2] = -1; - } else { - jH1 = hneigh[j*4 ]; - jH2 = hneigh[j*4+1]; - } - if (m[j].w == 0) { - compute_newsite(j, jH1, jH2, &m[j], alpha, x_); - m[j].w = qj; - } - x2 = m[j]; - } - delx = x1.x-x2.x; - dely = x1.y-x2.y; - delz = x1.z-x2.z; - rsq = delx*delx+dely*dely+delz*delz; - } - if (rsq < cut_coulsq) { - numtyp r2inv = ucl_recip(rsq); - numtyp r = ucl_rsqrt(r2inv); - numtyp grij = g_ewald * r; - numtyp expm2 = ucl_exp(-grij*grij); - numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); - numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + if (rsq < cut_coulsqplus) { //cut_coulsqplus + int jH1, jH2, jO; + numtyp qj; fetch(qj,j,q_tex); + numtyp4 x2 = jx; + if(itype == typeO || jtype == typeO) { + if (jtype == typeO) { + jO = j; + if (hneigh[j*4+2] != -1) { + jH1 = atom_mapping(map,tag[j] + 1); + jH2 = atom_mapping(map,tag[j] + 2); + // set iH1,iH2 to closest image to O + jH1 = closest_image(j, jH1, sametag, x_); + jH2 = closest_image(j, jH2, sametag, x_); + hneigh[j*4 ] = jH1; + hneigh[j*4+1] = jH2; + hneigh[j*4+2] = -1; + hneigh[jH1*4 ] = j; + hneigh[jH1*4+1] += -1; + hneigh[jH1*4+2] = -1; + hneigh[jH2*4 ] = j; + hneigh[jH2*4+1] += -1; + hneigh[jH2*4+2] = -1; + } else { + jH1 = hneigh[j*4 ]; + jH2 = hneigh[j*4+1]; + } + if (fabs(m[j].w) <= FLT_EPSILON) { + compute_newsite(j, jH1, jH2, &m[j], alpha, x_); + m[j].w = qj; + } + x2 = m[j]; + } + delx = x1.x-x2.x; + dely = x1.y-x2.y; + delz = x1.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + } + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - numtyp prefactor = qj; - prefactor *= qqrd2e*qtmp/r; - numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + numtyp prefactor = qj; + prefactor *= qqrd2e*qtmp/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); - if (itype == typeH) { - f.x += delx * force_coul; - f.y += dely * force_coul; - f.z += delz * force_coul; - } else { - fO.x += delx * force_coul; - fO.y += dely * force_coul; - fO.z += delz * force_coul; - fO.w += -1; - } - if (eflag>0) { - e_coul += prefactor*(_erfc-factor_coul); - } - if (vflag>0) { - acctyp4 fd; - fd.x = delx*force_coul; - fd.y = dely*force_coul; - fd.z = delz*force_coul; - if (itype == typeH) { - if (jtype == typeH){ - virial[0] += delx*fd.x; - virial[1] += dely*fd.y; - virial[2] += delz*fd.z; - virial[3] += delx*fd.y; - virial[4] += delx*fd.z; - virial[5] += dely*fd.z; - } else { - numtyp cO = 1 - alpha, cH = 0.5*alpha; - numtyp4 vdj; - numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); - numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); - numtyp4 xjO; fetch4(xjO,jO,pos_tex); - vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; - vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; - vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; - virial[0] += (ix.x - vdj.x)*fd.x; - virial[1] += (ix.y - vdj.y)*fd.y; - virial[2] += (ix.z - vdj.z)*fd.z; - virial[3] += (ix.x - vdj.x)*fd.y; - virial[4] += (ix.x - vdj.x)*fd.z; - virial[5] += (ix.y - vdj.y)*fd.z; - } - } else { - numtyp cO = 1 - alpha, cH = 0.5*alpha; - numtyp4 vdi, vdj; - numtyp4 xH1; fetch4(xH1,iH1,pos_tex); - numtyp4 xH2; fetch4(xH2,iH2,pos_tex); - numtyp4 xO; fetch4(xO,iO,pos_tex); - vdi.x = xO.x*cO + xH1.x*cH + xH2.x*cH; - vdi.y = xO.y*cO + xH1.y*cH + xH2.y*cH; - vdi.z = xO.z*cO + xH1.z*cH + xH2.z*cH; - if (jtype != typeH){ - numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); - numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); - numtyp4 xjO; fetch4(xjO,jO,pos_tex); - vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; - vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; - vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; - } else vdj = jx; - vO[0] += 0.5*(vdi.x - vdj.x)*fd.x; - vO[1] += 0.5*(vdi.y - vdj.y)*fd.y; - vO[2] += 0.5*(vdi.z - vdj.z)*fd.z; - vO[3] += 0.5*(vdi.x - vdj.x)*fd.y; - vO[4] += 0.5*(vdi.x - vdj.x)*fd.z; - vO[5] += 0.5*(vdi.y - vdj.y)*fd.z; - } - } - } - if (non_local_oxy == 1) { - if (iO == j) { - x2 = ix; - qj = qtmp; - } - numtyp4 x1m = m[iO]; - delx = x1m.x-x2.x; - dely = x1m.y-x2.y; - delz = x1m.z-x2.z; - rsq = delx*delx+dely*dely+delz*delz; - if (rsq < cut_coulsq) { - numtyp r2inv = ucl_recip(rsq); - numtyp r = ucl_rsqrt(r2inv); - numtyp grij = g_ewald * r; - numtyp expm2 = ucl_exp(-grij*grij); - numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); - numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; + if (itype == typeH) { + f.x += delx * force_coul; + f.y += dely * force_coul; + f.z += delz * force_coul; + f.w += 0; + } else { + fO.x += delx * force_coul; + fO.y += dely * force_coul; + fO.z += delz * force_coul; + fO.w += 0; + } + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul); + } + if (vflag>0) { + acctyp4 fd; + fd.x = delx*force_coul; + fd.y = dely*force_coul; + fd.z = delz*force_coul; + if (itype == typeH) { + if (jtype == typeH){ + virial[0] += delx*fd.x; + virial[1] += dely*fd.y; + virial[2] += delz*fd.z; + virial[3] += delx*fd.y; + virial[4] += delx*fd.z; + virial[5] += dely*fd.z; + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdj; + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + vdj.w = vdj.w; + virial[0] += (ix.x - vdj.x)*fd.x; + virial[1] += (ix.y - vdj.y)*fd.y; + virial[2] += (ix.z - vdj.z)*fd.z; + virial[3] += (ix.x - vdj.x)*fd.y; + virial[4] += (ix.x - vdj.x)*fd.z; + virial[5] += (ix.y - vdj.y)*fd.z; + } + } else { + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 vdi, vdj; + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); + vdi.x = xO.x*cO + xH1.x*cH + xH2.x*cH; + vdi.y = xO.y*cO + xH1.y*cH + xH2.y*cH; + vdi.z = xO.z*cO + xH1.z*cH + xH2.z*cH; + vdi.w = vdi.w; + if (jtype != typeH){ + numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); + numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); + numtyp4 xjO; fetch4(xjO,jO,pos_tex); + vdj.x = xjO.x*cO + xjH1.x*cH + xjH2.x*cH; + vdj.y = xjO.y*cO + xjH1.y*cH + xjH2.y*cH; + vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; + vdj.w = vdj.w; + } else vdj = jx; + vO[0] += 0.5*(vdi.x - vdj.x)*fd.x; + vO[1] += 0.5*(vdi.y - vdj.y)*fd.y; + vO[2] += 0.5*(vdi.z - vdj.z)*fd.z; + vO[3] += 0.5*(vdi.x - vdj.x)*fd.y; + vO[4] += 0.5*(vdi.x - vdj.x)*fd.z; + vO[5] += 0.5*(vdi.y - vdj.y)*fd.z; + } + } + } + if (non_local_oxy == 1) { + if (iO == j) { + x2 = ix; + qj = qtmp; + } + numtyp4 x1m = m[iO]; + delx = x1m.x-x2.x; + dely = x1m.y-x2.y; + delz = x1m.z-x2.z; + rsq = delx*delx+dely*dely+delz*delz; + if (rsq < cut_coulsq) { + numtyp r2inv = ucl_recip(rsq); + numtyp r = ucl_rsqrt(r2inv); + numtyp grij = g_ewald * r; + numtyp expm2 = ucl_exp(-grij*grij); + numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij); + numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; - numtyp prefactor = qj; - prefactor *= qqrd2e*x1m.w/r; - numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); + numtyp prefactor = qj; + prefactor *= qqrd2e*x1m.w/r; + numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); - numtyp cO = 1 - alpha, cH = 0.5*alpha; - numtyp4 fd; - fd.x = delx * force_coul * cH; - fd.y = dely * force_coul * cH; - fd.z = delz * force_coul * cH; + numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp4 fd; + fd.x = delx * force_coul * cH; + fd.y = dely * force_coul * cH; + fd.z = delz * force_coul * cH; - f.x += fd.x; - f.y += fd.y; - f.z += fd.z; + f.x += fd.x; + f.y += fd.y; + f.z += fd.z; - if (eflag>0) { - e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha; - } - if (vflag>0) { - numtyp4 xH1; fetch4(xH1,iH1,pos_tex); - numtyp4 xH2; fetch4(xH2,iH2,pos_tex); - numtyp4 xO; fetch4(xO,iO,pos_tex); + if (eflag>0) { + e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha; + } + if (vflag>0) { + numtyp4 xH1; fetch4(xH1,iH1,pos_tex); + numtyp4 xH2; fetch4(xH2,iH2,pos_tex); + numtyp4 xO; fetch4(xO,iO,pos_tex); - virial[0] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.x; - virial[1] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.y; - virial[2] += ((xO.z*cO + xH1.z*cH + xH2.z*cH) - x2.z) * fd.z; - virial[3] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.y; - virial[4] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.z; - virial[5] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.z; - } - } - } - } // if cut_coulsqplus - } // for nbor - if (t_per_atom>1) { + virial[0] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.x; + virial[1] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.y; + virial[2] += ((xO.z*cO + xH1.z*cH + xH2.z*cH) - x2.z) * fd.z; + virial[3] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.y; + virial[4] += ((xO.x*cO + xH1.x*cH + xH2.x*cH) - x2.x) * fd.z; + virial[5] += ((xO.y*cO + xH1.y*cH + xH2.y*cH) - x2.y) * fd.z; + } + } + } + } // if cut_coulsqplus + } // for nbor + if (t_per_atom>1) { #if (ARCH < 300) - __local acctyp red_acc[6][BLOCK_PAIR]; - red_acc[0][tid]=fO.x; - red_acc[1][tid]=fO.y; - red_acc[2][tid]=fO.z; - red_acc[3][tid]=fO.w; - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - if (offset < s) { - for (int r=0; r<4; r++) - red_acc[r][tid] += red_acc[r][tid+s]; - } - } - fO.x=red_acc[0][tid]; - fO.y=red_acc[1][tid]; - fO.z=red_acc[2][tid]; - fO.w=red_acc[3][tid]; - if (vflag>0) { - for (int r=0; r<6; r++) red_acc[r][tid]=vO[r]; - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - if (offset < s) { - for (int r=0; r<6; r++) - red_acc[r][tid] += red_acc[r][tid+s]; - } - } - for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; - } + __local acctyp red_acc[6][BLOCK_PAIR]; + red_acc[0][tid]=fO.x; + red_acc[1][tid]=fO.y; + red_acc[2][tid]=fO.z; + red_acc[3][tid]=fO.w; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<4; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + fO.x=red_acc[0][tid]; + fO.y=red_acc[1][tid]; + fO.z=red_acc[2][tid]; + fO.w=red_acc[3][tid]; + if (vflag>0) { + for (int r=0; r<6; r++) red_acc[r][tid]=vO[r]; + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + if (offset < s) { + for (int r=0; r<6; r++) + red_acc[r][tid] += red_acc[r][tid+s]; + } + } + for (int r=0; r<6; r++) vO[r]=red_acc[r][tid]; + } #else - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - fO.x += shfl_xor(fO.x, s, t_per_atom); - fO.y += shfl_xor(fO.y, s, t_per_atom); - fO.z += shfl_xor(fO.z, s, t_per_atom); - fO.w += shfl_xor(fO.w, s, t_per_atom); - } - if (vflag>0) { - for (unsigned int s=t_per_atom/2; s>0; s>>=1) { - for (int r=0; r<6; r++) - vO[r] += shfl_xor(vO[r], s, t_per_atom); - } - } + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + fO.x += shfl_xor(fO.x, s, t_per_atom); + fO.y += shfl_xor(fO.y, s, t_per_atom); + fO.z += shfl_xor(fO.z, s, t_per_atom); + fO.w += shfl_xor(fO.w, s, t_per_atom); + } + if (vflag>0) { + for (unsigned int s=t_per_atom/2; s>0; s>>=1) { + for (int r=0; r<6; r++) + vO[r] += shfl_xor(vO[r], s, t_per_atom); + } + } #endif - } - if(offset == 0) { - ansO[i] = fO; - if (vflag>0) { - ansO[inum + i].x = vO[0]; - ansO[inum + i].y = vO[1]; - ansO[inum + i].z = vO[2]; - ansO[inum*2 + i].x = vO[3]; - ansO[inum*2 + i].y = vO[4]; - ansO[inum*2 + i].z = vO[5]; - } - } - store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, - vflag,ans,engv); - } // if ii + } + if(offset == 0) { + ansO[i] = fO; + if (vflag>0) { + ansO[inum + i].x = vO[0]; + ansO[inum + i].y = vO[1]; + ansO[inum + i].z = vO[2]; + ansO[inum*2 + i].x = vO[3]; + ansO[inum*2 + i].y = vO[4]; + ansO[inum*2 + i].z = vO[5]; + } + } + store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag, + vflag,ans,engv); + } // if ii } - __kernel void k_lj_tip4p_long_fast(){} diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h index 4bd6670aa8..57df235467 100644 --- a/lib/gpu/lal_lj_tip4p_long.h +++ b/lib/gpu/lal_lj_tip4p_long.h @@ -1,3 +1,18 @@ +/************************************************************************** + lj_tip4p_long.h + ------------------- + V. Nikolskiy (HSE) + + Class for acceleration of the lj/tip4p/long pair style + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : thevsevak@gmail.com +***************************************************************************/ + #ifndef LAL_LJ_TIP4P_LONG_H #define LAL_LJ_TIP4P_LONG_H @@ -26,16 +41,16 @@ public: double **host_lj1, double **host_lj2, double **host_lj3, double **host_lj4, double **host_offset, double *host_special_lj, const int nlocal, const int tH, const int tO, - const double alpha, const double qdist, - const int nall, const int max_nbors, + const double alpha, const double qdist, + const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, - double **host_cut_ljsq, - const double host_cut_coulsq, const double host_cut_coulsqplus, - double *host_special_coul, const double qqrd2e, - const double g_ewald, int* tag, - int *map_array, int map_size, - int *sametag, int max_same); + double **host_cut_ljsq, + const double host_cut_coulsq, const double host_cut_coulsqplus, + double *host_special_coul, const double qqrd2e, + const double g_ewald, int* tag, + int *map_array, int map_size, + int *sametag, int max_same); /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ @@ -49,7 +64,7 @@ public: /// Copy data which is easier to compute in LAMMPS_NS void copy_relations_data(int **hn, double **m, int n,int* tag, int *map_array, int map_size, - int *sametag, int max_same, int ago); + int *sametag, int max_same, int ago); // --------------------------- TYPE DATA -------------------------- @@ -77,7 +92,7 @@ public: UCL_D_Vec hneight; UCL_D_Vec m; // position and charge of virtual particle UCL_D_Vec ansO; // force applied to virtual particle - UCL_D_Vec force_comp; + // UCL_D_Vec force_comp; UCL_D_Vec tag; UCL_D_Vec map_array; diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp index 00698af82a..7ddd8f03b6 100644 --- a/lib/gpu/lal_lj_tip4p_long_ext.cpp +++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp @@ -1,3 +1,18 @@ +/*************************************************************************** + lj_tip4p_long_ext.cpp + ------------------- + V. Nikolskiy (HSE) + + Functions for LAMMPS access to lj/tip4p/long acceleration functions + + __________________________________________________________________________ + This file is part of the LAMMPS Accelerator Library (LAMMPS_AL) + __________________________________________________________________________ + + begin : + email : thevsevak@gmail.com + ***************************************************************************/ + #include #include #include @@ -13,18 +28,18 @@ static LJ_TIP4PLong LJTIP4PLMF; // Allocate memory on host and device and copy constants to device // --------------------------------------------------------------------------- int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double *special_lj, const int inum, - const int tH, const int tO, - const double alpha, const double qdist, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, - double **host_cut_ljsq, - const double host_cut_coulsq, const double host_cut_coulsqplus, - double *host_special_coul, const double qqrd2e, - const double g_ewald, int* tag, - int *map_array, int map_size, - int *sametag, int max_same) { + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double *special_lj, const int inum, + const int tH, const int tO, + const double alpha, const double qdist, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double **host_cut_ljsq, + const double host_cut_coulsq, const double host_cut_coulsqplus, + double *host_special_coul, const double qqrd2e, + const double g_ewald, int* tag, + int *map_array, int map_size, + int *sametag, int max_same) { LJTIP4PLMF.clear(); gpu_mode=LJTIP4PLMF.device->gpu_mode(); double gpu_split=LJTIP4PLMF.device->particle_split(); @@ -48,13 +63,13 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, int init_ok=0; if (world_me==0) init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, - host_lj4, offset, special_lj, inum, - tH, tO, alpha, qdist, nall, 300, - maxspecial, cell_size, gpu_split, screen, - host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus, - host_special_coul, qqrd2e, g_ewald, tag, - map_array, map_size, - sametag, max_same); + host_lj4, offset, special_lj, inum, + tH, tO, alpha, qdist, nall, 300, + maxspecial, cell_size, gpu_split, screen, + host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus, + host_special_coul, qqrd2e, g_ewald, tag, + map_array, map_size, + sametag, max_same); LJTIP4PLMF.device->world_barrier(); if (message) @@ -71,13 +86,13 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, } if (gpu_rank==i && world_me!=0) init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4, - offset, special_lj, inum, - tH, tO, alpha, qdist, nall, 300, maxspecial, - cell_size, gpu_split, screen, host_cut_ljsq, - host_cut_coulsq, host_cut_coulsqplus, - host_special_coul, qqrd2e, g_ewald,tag, - map_array, map_size, - sametag, max_same); + offset, special_lj, inum, + tH, tO, alpha, qdist, nall, 300, maxspecial, + cell_size, gpu_split, screen, host_cut_ljsq, + host_cut_coulsq, host_cut_coulsqplus, + host_special_coul, qqrd2e, g_ewald,tag, + map_array, map_size, + sametag, max_same); LJTIP4PLMF.device->gpu_barrier(); if (message) @@ -91,8 +106,6 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, return init_ok; } - - void ljtip4p_long_gpu_clear() { LJTIP4PLMF.clear(); } @@ -108,7 +121,7 @@ int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum_full, return LJTIP4PLMF.compute(ago, inum_full, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, eflag, vflag, eatom, vatom, host_start, ilist, jnum, cpu_time, success, - host_q,boxlo, prd); + host_q,boxlo, prd); } void ljtip4p_long_gpu_compute(const int ago, const int inum_full, const int nall, @@ -116,10 +129,10 @@ void ljtip4p_long_gpu_compute(const int ago, const int inum_full, const int nall int **firstneigh, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success,double *host_q, - const int nlocal, double *boxlo, double *prd) { + const int nlocal, double *boxlo, double *prd) { LJTIP4PLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj, - firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q, - nlocal,boxlo,prd); + firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q, + nlocal,boxlo,prd); } double ljtip4p_long_gpu_bytes() { @@ -127,9 +140,9 @@ double ljtip4p_long_gpu_bytes() { } void ljtip4p_long_copy_molecule_data(int **hn, double **m, int n, int* tag, - int *map_array, int map_size, - int *sametag, int max_same, int ago){ - LJTIP4PLMF.copy_relations_data(hn, m, n, tag,map_array,map_size,sametag, max_same, ago); + int *map_array, int map_size, + int *sametag, int max_same, int ago){ + LJTIP4PLMF.copy_relations_data(hn, m, n, tag,map_array,map_size,sametag, max_same, ago); } diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 5e8e746c85..244da6a146 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -1,3 +1,20 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Vsevolod Nikolskiy (HSE) +------------------------------------------------------------------------- */ + #include #include #include @@ -34,35 +51,35 @@ using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1, - double **host_lj2, double **host_lj3, double **host_lj4, - double **offset, double *special_lj, const int nlocal, - const int tH, const int tO, const double alpha, const double qdist, - const int nall, const int max_nbors, const int maxspecial, - const double cell_size, int &gpu_mode, FILE *screen, - double **host_cut_ljsq, const double host_cut_coulsq, - const double host_cut_coulsqplus, - double *host_special_coul, const double qqrd2e, - const double g_ewald, int* tag, - int *map_array, int map_size, - int *sametag, int max_same); + double **host_lj2, double **host_lj3, double **host_lj4, + double **offset, double *special_lj, const int nlocal, + const int tH, const int tO, const double alpha, const double qdist, + const int nall, const int max_nbors, const int maxspecial, + const double cell_size, int &gpu_mode, FILE *screen, + double **host_cut_ljsq, const double host_cut_coulsq, + const double host_cut_coulsqplus, double *host_special_coul, + const double qqrd2e, const double g_ewald, int* tag, + int *map_array, int map_size, + int *sametag, int max_same); void ljtip4p_long_gpu_clear(); int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success, double *host_q, - double *boxlo, double *prd); + const int nall, double **host_x, int *host_type, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + int **ilist, int **jnum, + const double cpu_time, bool &success, double *host_q, + double *boxlo, double *prd); void ljtip4p_long_gpu_compute(const int ago, const int inum, const int nall, - double **host_x, int *host_type, int *ilist, int *numj, - int **firstneigh, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, - bool &success, double *host_q, const int nlocal, - double *boxlo, double *prd); + double **host_x, int *host_type, int *ilist, int *numj, + int **firstneigh, const bool eflag, const bool vflag, + const bool eatom, const bool vatom, int &host_start, + const double cpu_time, + bool &success, double *host_q, const int nlocal, + double *boxlo, double *prd); double ljtip4p_long_gpu_bytes(); -void ljtip4p_long_copy_molecule_data(int **, double **, int, int* , int *, int, int *, int , int); +void ljtip4p_long_copy_molecule_data(int **, double **, int, int* , int *, + int, int *, int , int); /* ---------------------------------------------------------------------- */ @@ -81,7 +98,7 @@ PairLJCutTIP4PLongGPU::PairLJCutTIP4PLongGPU(LAMMPS *lmp) PairLJCutTIP4PLongGPU::~PairLJCutTIP4PLongGPU() { - ljtip4p_long_gpu_clear(); + ljtip4p_long_gpu_clear(); } /* ---------------------------------------------------------------------- */ @@ -96,29 +113,29 @@ void PairLJCutTIP4PLongGPU::compute(int eflag, int vflag) int inum, host_start; ljtip4p_long_copy_molecule_data(hneigh, newsite, nall, atom->tag, - atom->get_map_array(), atom->get_map_size(), - atom->sametag, atom->get_max_same(), neighbor->ago); + atom->get_map_array(), atom->get_map_size(), + atom->sametag, atom->get_max_same(), neighbor->ago); bool success = true; int *ilist, *numneigh, **firstneigh; if (gpu_mode != GPU_FORCE) { inum = atom->nlocal; firstneigh = ljtip4p_long_gpu_compute_n(neighbor->ago, inum, nall, - atom->x, atom->type, domain->sublo, - domain->subhi, atom->tag, atom->nspecial, - atom->special, eflag, vflag, eflag_atom, - vflag_atom, host_start, &ilist, &numneigh, - cpu_time, success, atom->q, domain->boxlo, - domain->prd); + atom->x, atom->type, domain->sublo, + domain->subhi, atom->tag, atom->nspecial, + atom->special, eflag, vflag, eflag_atom, + vflag_atom, host_start, &ilist, &numneigh, + cpu_time, success, atom->q, domain->boxlo, + domain->prd); } else { inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; ljtip4p_long_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, - ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, - vflag_atom, host_start, cpu_time, success, atom->q, - atom->nlocal, domain->boxlo, domain->prd); + ilist, numneigh, firstneigh, eflag, vflag, eflag_atom, + vflag_atom, host_start, cpu_time, success, atom->q, + atom->nlocal, domain->boxlo, domain->prd); } if (!success) error->one(FLERR,"Insufficient memory on accelerator"); @@ -149,7 +166,8 @@ void PairLJCutTIP4PLongGPU::init_style() error->all(FLERR,"Must use an angle style with TIP4P potential"); if (atom->map_style == 2) - error->all(FLERR,"GPU-accelerated lj/cut/tip4p/long currently requires map style 'array' (atom_modify map array)"); + error->all(FLERR,"GPU-accelerated lj/cut/tip4p/long currently" + " requires map style 'array' (atom_modify map array)"); //PairLJCutCoulLong::init_style(); // Repeat cutsq calculation because done after call to init_style @@ -189,25 +207,24 @@ void PairLJCutTIP4PLongGPU::init_style() cut_coulsq = cut_coul * cut_coul; double cut_coulsqplus = (cut_coul+qdist+blen) * (cut_coul+qdist+blen); if (maxcut < cut_coulsqplus) { - cell_size = (cut_coul+qdist+blen) + neighbor->skin; + cell_size = (cut_coul+qdist+blen) + neighbor->skin; } if (comm->cutghostuser < cell_size) { comm->cutghostuser = cell_size; if (comm->me == 0) - error->warning(FLERR,"Increasing communication cutoff for TIP4P GPU style"); + error->warning(FLERR,"Increasing communication cutoff for TIP4P GPU style"); } int success = ljtip4p_long_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4, offset, force->special_lj, atom->nlocal, - typeH, typeO, alpha, qdist, + typeH, typeO, alpha, qdist, atom->nlocal+atom->nghost, 300, maxspecial, cell_size, gpu_mode, screen, cut_ljsq, - cut_coulsq, cut_coulsqplus, + cut_coulsq, cut_coulsqplus, force->special_coul, force->qqrd2e, - g_ewald, - atom->tag, - atom->get_map_array(), atom->get_map_size(), - atom->sametag, atom->get_max_same()); + g_ewald, + atom->tag, atom->get_map_array(), atom->get_map_size(), + atom->sametag, atom->get_max_same()); GPU_EXTRA::check_flag(success,error,world); if (gpu_mode == GPU_FORCE) { int irequest = neighbor->request(this,instance_me); @@ -228,7 +245,3 @@ double PairLJCutTIP4PLongGPU::memory_usage() /* ---------------------------------------------------------------------- */ -//void PairLJCutTIP4PLongGPU::cpu_compute(int start, int inum, int eflag, int vflag, -// int *ilist, int *numneigh, int **firstneigh) { -// error->all(FLERR,"PairLJCutTIP4PLongGPU::cpu_compute not implemented"); -//} diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.h b/src/GPU/pair_lj_cut_tip4p_long_gpu.h index 23b96e201a..e7ba93afb2 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.h +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.h @@ -1,3 +1,20 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Vsevolod Nikolskiy (HSE) +------------------------------------------------------------------------- */ + #ifdef PAIR_CLASS PairStyle(lj/cut/tip4p/long/gpu,PairLJCutTIP4PLongGPU) @@ -15,7 +32,6 @@ class PairLJCutTIP4PLongGPU : public PairLJCutTIP4PLong { public: PairLJCutTIP4PLongGPU(LAMMPS *lmp); ~PairLJCutTIP4PLongGPU(); -// void cpu_compute(int, int, int, int, int *, int *, int **); void compute(int, int); void init_style(); double memory_usage(); From 2fea49741f66b1d3c2d3e3d6303be596513bd695 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Sun, 17 Nov 2019 16:50:16 -0700 Subject: [PATCH 039/151] Fixed some problems with type offsets --- src/SNAP/compute_snap.cpp | 188 +++++++++++++++++--------------------- src/SNAP/compute_snap.h | 4 +- 2 files changed, 88 insertions(+), 104 deletions(-) diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 5c472861ec..904d75a8e3 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -20,7 +20,7 @@ -DONE: size_peratom = (3+6)*nperdim*ntypes INCOMPLETE: Mappy from local to global INCOMPLETE: modify->find_compute() -INCOMPLETE: eliminate local peratom array for viral, replace with fdotr +DONE: eliminate local peratom array for viral, replace with fdotr */ #include "compute_snap.h" @@ -129,14 +129,15 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : ncoeff = snaptr->ncoeff; nperdim = ncoeff; if (quadraticflag) nperdim += (ncoeff*(ncoeff+1))/2; + ndims_force = 3; + ndims_virial = 6; yoffset = nperdim; zoffset = 2*nperdim; - virialoffset = 3*nperdim; natoms = atom->natoms; - size_array_rows = 1+3*natoms+6; - size_array_cols = nperdim*atom->ntypes+1; // extra col for reference potential - ndims_peratom = 9; - size_peratom = ndims_peratom*nperdim*atom->ntypes; // local atom force and virial data + size_array_rows = 1+ndims_force*natoms+ndims_virial; + size_array_cols = nperdim*atom->ntypes+1; + ndims_peratom = ndims_force; + size_peratom = ndims_peratom*nperdim*atom->ntypes; comm_reverse = size_peratom; nmax = 0; @@ -182,8 +183,6 @@ void ComputeSnap::init() // allocate memory for global array - // printf("allocate memory for global array rows = %d cols = %d\n", - // size_array_rows,size_array_cols); memory->create(snap,size_array_rows,size_array_cols, "snap:snap"); array = snap; @@ -197,6 +196,8 @@ void ComputeSnap::init() char *id_pe = (char *) "thermo_pe"; int ipe = modify->find_compute(id_pe); + if (ipe == -1) + error->all(FLERR,"compute thermo_pe does not exist."); c_pe = modify->compute[ipe]; // add compute for reference virial tensor @@ -204,7 +205,7 @@ void ComputeSnap::init() char *id_virial = (char *) "snap_press"; int ivirial = modify->find_compute(id_virial); if (ivirial == -1) - error->all(FLERR,"compute snap requires that compute snap_press exists!"); + error->all(FLERR,"compute snap requires that compute snap_press exists."); c_virial = modify->compute[ivirial]; } @@ -224,8 +225,6 @@ void ComputeSnap::compute_array() invoked_array = update->ntimestep; - // printf("Invoking compute snap on timestep %d\n",invoked_array); - // grow snap_peratom array if necessary if (atom->nmax > nmax) { @@ -236,12 +235,12 @@ void ComputeSnap::compute_array() } // clear global array - // only need to zero out first row + // only need to zero out first row of bispectrum - for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + for (int icoeff = 0; icoeff < size_array_cols-1; icoeff++) snap[0][icoeff] = 0.0; - // clear peratom array + // clear local peratom array for (int i = 0; i < ntotal; i++) for (int icoeff = 0; icoeff < size_peratom; icoeff++) { @@ -275,7 +274,8 @@ void ComputeSnap::compute_array() const double radi = radelem[itype]; const int* const jlist = firstneigh[i]; const int jnum = numneigh[i]; - const int typeoffset = ndims_peratom*nperdim*(atom->type[i]-1); + const int typeoffset_local = ndims_peratom*nperdim*(itype-1); + const int typeoffset_global = nperdim*(itype-1); // insure rij, inside, and typej are of size jnum @@ -309,9 +309,7 @@ void ComputeSnap::compute_array() snaptr->compute_ui(ninside); snaptr->compute_zi(); - // if (quadraticflag) { snaptr->compute_bi(); - // } for (int jj = 0; jj < ninside; jj++) { const int j = snaptr->inside[jj]; @@ -322,10 +320,8 @@ void ComputeSnap::compute_array() // Accumulate -dBi/dRi, -dBi/dRj - double *snadi = snap_peratom[i]+typeoffset; - double *snadj = snap_peratom[j]+typeoffset; - double *snavi = snadi+virialoffset; - double *snavj = snadj+virialoffset; + double *snadi = snap_peratom[i]+typeoffset_local; + double *snadj = snap_peratom[j]+typeoffset_local; for (int icoeff = 0; icoeff < ncoeff; icoeff++) { snadi[icoeff] += snaptr->dblist[icoeff][0]; @@ -334,27 +330,12 @@ void ComputeSnap::compute_array() snadj[icoeff] -= snaptr->dblist[icoeff][0]; snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1]; snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2]; - - snavi[icoeff] += snaptr->dblist[icoeff][0]*xtmp; - snavi[icoeff+nperdim] += snaptr->dblist[icoeff][1]*ytmp; - snavi[icoeff+2*nperdim] += snaptr->dblist[icoeff][2]*ztmp; - snavi[icoeff+3*nperdim] += snaptr->dblist[icoeff][1]*ztmp; - snavi[icoeff+4*nperdim] += snaptr->dblist[icoeff][0]*ztmp; - snavi[icoeff+5*nperdim] += snaptr->dblist[icoeff][0]*ytmp; - snavj[icoeff] -= snaptr->dblist[icoeff][0]*x[j][0]; - snavj[icoeff+nperdim] -= snaptr->dblist[icoeff][1]*x[j][1]; - snavj[icoeff+2*nperdim] -= snaptr->dblist[icoeff][2]*x[j][2]; - snavj[icoeff+3*nperdim] -= snaptr->dblist[icoeff][1]*x[j][2]; - snavj[icoeff+4*nperdim] -= snaptr->dblist[icoeff][0]*x[j][2]; - snavj[icoeff+5*nperdim] -= snaptr->dblist[icoeff][0]*x[j][1]; } if (quadraticflag) { const int quadraticoffset = ncoeff; snadi += quadraticoffset; snadj += quadraticoffset; - snavi += quadraticoffset; - snavj += quadraticoffset; int ncount = 0; for (int icoeff = 0; icoeff < ncoeff; icoeff++) { double bi = snaptr->blist[icoeff]; @@ -375,19 +356,6 @@ void ComputeSnap::compute_array() snadj[ncount+yoffset] -= dbytmp; snadj[ncount+zoffset] -= dbztmp; - snavi[ncount] += dbxtmp*xtmp; - snavi[ncount+nperdim] += dbytmp*ytmp; - snavi[ncount+2*nperdim] += dbztmp*ztmp; - snavi[ncount+3*nperdim] += dbytmp*ztmp; - snavi[ncount+4*nperdim] += dbxtmp*ztmp; - snavi[ncount+5*nperdim] += dbxtmp*ytmp; - snavj[ncount] -= dbxtmp*x[j][0]; - snavj[ncount+nperdim] -= dbytmp*x[j][1]; - snavj[ncount+2*nperdim] -= dbztmp*x[j][2]; - snavj[ncount+3*nperdim] -= dbytmp*x[j][2]; - snavj[ncount+4*nperdim] -= dbxtmp*x[j][2]; - snavj[ncount+5*nperdim] -= dbxtmp*x[j][1]; - ncount++; // upper-triangular elements of quadratic matrix @@ -407,22 +375,10 @@ void ComputeSnap::compute_array() snadj[ncount+yoffset] -= dbytmp; snadj[ncount+zoffset] -= dbztmp; - snavi[ncount] += dbxtmp*xtmp; - snavi[ncount+nperdim] += dbytmp*ytmp; - snavi[ncount+2*nperdim] += dbztmp*ztmp; - snavi[ncount+3*nperdim] += dbytmp*ztmp; - snavi[ncount+4*nperdim] += dbxtmp*ztmp; - snavi[ncount+5*nperdim] += dbxtmp*ytmp; - snavj[ncount] -= dbxtmp*x[j][0]; - snavj[ncount+nperdim] -= dbytmp*x[j][1]; - snavj[ncount+2*nperdim] -= dbztmp*x[j][2]; - snavj[ncount+3*nperdim] -= dbytmp*x[j][2]; - snavj[ncount+4*nperdim] -= dbxtmp*x[j][2]; - snavj[ncount+5*nperdim] -= dbxtmp*x[j][1]; - ncount++; } } + } } @@ -448,65 +404,39 @@ void ComputeSnap::compute_array() } } - // INCOMPLETE - // can get rid of virial from snap_peratom by doing - // equivalent of Pair::virial_fdotr_compute() - // before reverse communicate of snap_peratom + // accumulate virial contributions before reverse compute - // communicate snap contributions between neighbor procs + dbdotr_compute(); + + // communicate local peratom contributions between neighbor procs comm->reverse_comm_compute(this); - // construct global array + // copy peratom data to global array + // INCOMPLETE ignore local-global mapping for now for (int itype = 0; itype < atom->ntypes; itype++) { - const int typeoffset = 3*nperdim*itype; + const int typeoffset_local = ndims_peratom*nperdim*itype; + const int typeoffset_global = nperdim*itype; for (int icoeff = 0; icoeff < nperdim; icoeff++) { - - // assign force rows - // INCOMPLETE ignore local-global mapping for now - int irow = 1; for (int i = 0; i < atom->nlocal; i++) { - double *snadi = snap_peratom[i]+typeoffset; - snap[irow++][icoeff+typeoffset] = snadi[icoeff]; - snap[irow++][icoeff+typeoffset] = snadi[icoeff+yoffset]; - snap[irow++][icoeff+typeoffset] = snadi[icoeff+zoffset]; - + double *snadi = snap_peratom[i]+typeoffset_local; + snap[irow++][icoeff+typeoffset_global] = snadi[icoeff]; + snap[irow++][icoeff+typeoffset_global] = snadi[icoeff+yoffset]; + snap[irow++][icoeff+typeoffset_global] = snadi[icoeff+zoffset]; } - - // assign virial row - - int irow0 = irow; - snap[irow++][icoeff+typeoffset] = 0.0; - snap[irow++][icoeff+typeoffset] = 0.0; - snap[irow++][icoeff+typeoffset] = 0.0; - snap[irow++][icoeff+typeoffset] = 0.0; - snap[irow++][icoeff+typeoffset] = 0.0; - snap[irow++][icoeff+typeoffset] = 0.0; - - for (int i = 0; i < atom->nlocal; i++) { - double *snavi = snap_peratom[i]+typeoffset+virialoffset; - irow = irow0; - snap[irow++][icoeff+typeoffset] += snavi[icoeff]; - snap[irow++][icoeff+typeoffset] += snavi[icoeff+1*nperdim]; - snap[irow++][icoeff+typeoffset] += snavi[icoeff+2*nperdim]; - snap[irow++][icoeff+typeoffset] += snavi[icoeff+3*nperdim]; - snap[irow++][icoeff+typeoffset] += snavi[icoeff+4*nperdim]; - snap[irow++][icoeff+typeoffset] += snavi[icoeff+5*nperdim]; - } - } } - // assign energy row + // assign energy to last column int icol = size_array_cols-1; int irow = 0; double reference_energy = c_pe->compute_scalar(); snap[irow++][icol] = reference_energy; - // assign force rows + // assign forces to last column // INCOMPLETE ignore local-global mapping for now for (int i = 0; i < atom->nlocal; i++) { @@ -515,7 +445,7 @@ void ComputeSnap::compute_array() snap[irow++][icol] = atom->f[i][2]; } - // assign virial row + // assign virial stress to last column // switch to Voigt notation c_virial->compute_vector(); @@ -556,6 +486,58 @@ void ComputeSnap::unpack_reverse_comm(int n, int *list, double *buf) } } +/* ---------------------------------------------------------------------- + compute global virial contributions via summing dB dot r over + own & ghost atoms, before reverse comm. +------------------------------------------------------------------------- */ + +void ComputeSnap::dbdotr_compute() +{ + double **x = atom->x; + int irow0 = 1+ndims_peratom*natoms; + + // zero virial entries + + for (int itype = 0; itype < atom->ntypes; itype++) { + const int typeoffset_global = nperdim*itype; + for (int icoeff = 0; icoeff < size_array_cols-1; icoeff++) { + int irow = irow0; + snap[irow++][icoeff+typeoffset_global] = 0.0; + snap[irow++][icoeff+typeoffset_global] = 0.0; + snap[irow++][icoeff+typeoffset_global] = 0.0; + snap[irow++][icoeff+typeoffset_global] = 0.0; + snap[irow++][icoeff+typeoffset_global] = 0.0; + snap[irow++][icoeff+typeoffset_global] = 0.0; + } + } + + // sum over force on all particles including ghosts + + int nall = atom->nlocal + atom->nghost; + for (int i = 0; i < nall; i++) + for (int itype = 0; itype < atom->ntypes; itype++) { + const int typeoffset_local = ndims_peratom*nperdim*itype; + const int typeoffset_global = nperdim*itype; + double *snadi = snap_peratom[i]+typeoffset_local; + for (int icoeff = 0; icoeff < nperdim; icoeff++) { + double dbdx = snadi[icoeff]; + double dbdy = snadi[icoeff+yoffset]; + double dbdz = snadi[icoeff+zoffset]; + int irow = irow0; + + // RHS is xi*dSum(b_j, j in itype)/dxi + // dSum(bj)/dxi is in first ntypes*3*nperdim elements of row snap_peratom[i] + // LHS is Sum(RHS, i), each row of length ntypes*nperdim + snap[irow++][icoeff+typeoffset_global] += dbdx*x[i][0]; + snap[irow++][icoeff+typeoffset_global] += dbdy*x[i][1]; + snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][2]; + snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][1]; + snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][0]; + snap[irow++][icoeff+typeoffset_global] += dbdy*x[i][0]; + } + } +} + /* ---------------------------------------------------------------------- memory usage ------------------------------------------------------------------------- */ diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h index 970c79c67e..671300faae 100644 --- a/src/SNAP/compute_snap.h +++ b/src/SNAP/compute_snap.h @@ -38,7 +38,7 @@ class ComputeSnap : public Compute { private: int natoms, nmax, size_peratom; int ncoeff, nperdim, yoffset, zoffset; - int virialoffset, ndims_peratom; + int ndims_peratom, ndims_force, ndims_virial; double **cutsq; class NeighList *list; double **snap; @@ -52,6 +52,8 @@ class ComputeSnap : public Compute { Compute *c_pe; Compute *c_virial; + + void dbdotr_compute(); }; } From 7cfd5ce634e48d2704f08a2cecfaffd871f378f7 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Sun, 17 Nov 2019 17:01:12 -0700 Subject: [PATCH 040/151] Fixed another problem with typeoffsets --- src/SNAP/compute_snap.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 904d75a8e3..2a535d5a2b 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -494,13 +494,13 @@ void ComputeSnap::unpack_reverse_comm(int n, int *list, double *buf) void ComputeSnap::dbdotr_compute() { double **x = atom->x; - int irow0 = 1+ndims_peratom*natoms; + int irow0 = 1+ndims_force*natoms; // zero virial entries for (int itype = 0; itype < atom->ntypes; itype++) { const int typeoffset_global = nperdim*itype; - for (int icoeff = 0; icoeff < size_array_cols-1; icoeff++) { + for (int icoeff = 0; icoeff < nperdim; icoeff++) { int irow = irow0; snap[irow++][icoeff+typeoffset_global] = 0.0; snap[irow++][icoeff+typeoffset_global] = 0.0; From c504d93e3ce583f42698538b12939722579955fd Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Sun, 17 Nov 2019 19:23:14 -0700 Subject: [PATCH 041/151] Found an error in energy row that only affected ntypes > 1 --- src/SNAP/compute_snap.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 2a535d5a2b..2442e33641 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -387,17 +387,17 @@ void ComputeSnap::compute_array() // linear contributions for (int icoeff = 0; icoeff < ncoeff; icoeff++) - snap[0][icoeff] += snaptr->blist[icoeff]; + snap[0][icoeff+typeoffset_global] += snaptr->blist[icoeff]; // quadratic contributions if (quadraticflag) { for (int icoeff = 0; icoeff < ncoeff; icoeff++) { double bveci = snaptr->blist[icoeff]; - snap[0][icoeff] += 0.5*bveci*bveci; + snap[0][icoeff+typeoffset_global] += 0.5*bveci*bveci; for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) { double bvecj = snaptr->blist[jcoeff]; - snap[0][icoeff] += bveci*bvecj; + snap[0][icoeff+typeoffset_global] += bveci*bvecj; } } } From 11961084ce8089b9f75f84aba7e011b4c485e6dc Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 18 Nov 2019 21:35:32 -0700 Subject: [PATCH 042/151] Made compute snap fully parallel --- examples/snap/in.snap.compute | 94 +++++++++++++++++++++++ src/SNAP/compute_snap.cpp | 140 +++++++++++++--------------------- src/SNAP/compute_snap.h | 6 +- 3 files changed, 147 insertions(+), 93 deletions(-) create mode 100644 examples/snap/in.snap.compute diff --git a/examples/snap/in.snap.compute b/examples/snap/in.snap.compute new file mode 100644 index 0000000000..9d0739f327 --- /dev/null +++ b/examples/snap/in.snap.compute @@ -0,0 +1,94 @@ +# Demonstrate bispectrum computes + +# Initialize simulation + +variable nsteps index 0 +variable nrep equal 1 +#variable a equal 3.316 +variable a equal 2.0 +units metal + +# generate the box and atom positions using a BCC lattice + +variable nx equal ${nrep} +variable ny equal ${nrep} +variable nz equal ${nrep} + +boundary p p p + +lattice bcc $a +region box block 0 ${nx} 0 ${ny} 0 ${nz} +create_box 2 box +create_atoms 2 box + +mass * 180.88 + +displace_atoms all random 0.1 0.1 0.1 123456 + +# choose SNA parameters + +variable twojmax equal 2 +variable rcutfac equal 1.0 +variable rfac0 equal 0.99363 +variable rmin0 equal 0 +variable radelem1 equal 2.3 +variable radelem2 equal 2.0 +variable wj1 equal 1.0 +variable wj2 equal 0.96 + + +# Setup dummy potential to satisfy cutoff + +pair_style zero ${rcutfac} +pair_coeff * * + +# Setup reference potential + +variable zblcutinner equal 4 +variable zblcutouter equal 4.8 +variable zblz equal 73 +pair_style zbl ${zblcutinner} ${zblcutouter} +pair_coeff * * ${zblz} ${zblz} + +# set up old-style per-atom computes + +compute b all sna/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0 +compute vb all snav/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0 +compute db all snad/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0 + +# perform sums over atoms + +group snapgroup1 type 1 +group snapgroup2 type 2 +compute bsum1 snapgroup1 reduce sum c_b[*] +compute bsum2 snapgroup2 reduce sum c_b[*] +# fix bsum1 all ave/time 1 1 1 c_bsum1 file bsum1.dat mode vector +# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector +compute vbsum all reduce sum c_vb[*] +# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector + +# set up new-style global compute + +compute snap all snap ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0 +compute snap_press all pressure NULL virial +fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector + +thermo 100 + +# test output: 1: total potential energy +# 2: xy component of stress tensor +# 3: Sum(B_{000}^i, all i of type 2) +# 4: xy component of Sum(Sum(r_j*dB_{222}^i/dr_j), all i of type 2), all j) +# followed by counterparts from compute snap + +thermo_style custom & + pe pxy c_bsum2[1] c_vbsum[60] & + c_snap[1][11] c_snap[13][11] c_snap[1][6] c_snap[13][10] +thermo_modify norm no + +# dump mydump_db all custom 1000 dump_db id c_db[*] +# dump_modify mydump_db sort id + +# Run MD + +run ${nsteps} diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 2442e33641..72fce3b01b 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -45,7 +45,7 @@ enum{SCALAR,VECTOR,ARRAY}; ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), cutsq(NULL), list(NULL), snap(NULL), - radelem(NULL), wjelem(NULL), snap_peratom(NULL) + radelem(NULL), wjelem(NULL), snap_peratom(NULL), snapall(NULL) { array_flag = 1; @@ -136,9 +136,10 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : natoms = atom->natoms; size_array_rows = 1+ndims_force*natoms+ndims_virial; size_array_cols = nperdim*atom->ntypes+1; + lastcol = size_array_cols-1; + ndims_peratom = ndims_force; size_peratom = ndims_peratom*nperdim*atom->ntypes; - comm_reverse = size_peratom; nmax = 0; } @@ -148,6 +149,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) : ComputeSnap::~ComputeSnap() { memory->destroy(snap); + memory->destroy(snapall); memory->destroy(snap_peratom); memory->destroy(radelem); memory->destroy(wjelem); @@ -185,7 +187,9 @@ void ComputeSnap::init() memory->create(snap,size_array_rows,size_array_cols, "snap:snap"); - array = snap; + memory->create(snapall,size_array_rows,size_array_cols, + "snap:snapall"); + array = snapall; // INCOMPLETE: modify->find_compute() // was called 223960 times by snappy Ta example @@ -235,10 +239,10 @@ void ComputeSnap::compute_array() } // clear global array - // only need to zero out first row of bispectrum - for (int icoeff = 0; icoeff < size_array_cols-1; icoeff++) - snap[0][icoeff] = 0.0; + for (int irow = 0; irow < size_array_rows; irow++) + for (int icoeff = 0; icoeff < size_array_cols; icoeff++) + snap[irow][icoeff] = 0.0; // clear local peratom array @@ -318,7 +322,7 @@ void ComputeSnap::compute_array() snaptr->rcutij[jj],jj); snaptr->compute_dbidrj(); - // Accumulate -dBi/dRi, -dBi/dRj + // Accumulate dBi/dRi, -dBi/dRj double *snadi = snap_peratom[i]+typeoffset_local; double *snadj = snap_peratom[j]+typeoffset_local; @@ -404,91 +408,65 @@ void ComputeSnap::compute_array() } } - // accumulate virial contributions before reverse compute - - dbdotr_compute(); - - // communicate local peratom contributions between neighbor procs - - comm->reverse_comm_compute(this); - - // copy peratom data to global array - // INCOMPLETE ignore local-global mapping for now + // accumulate bispectrum force contributions to global array for (int itype = 0; itype < atom->ntypes; itype++) { const int typeoffset_local = ndims_peratom*nperdim*itype; const int typeoffset_global = nperdim*itype; for (int icoeff = 0; icoeff < nperdim; icoeff++) { int irow = 1; - for (int i = 0; i < atom->nlocal; i++) { + for (int i = 0; i < ntotal; i++) { double *snadi = snap_peratom[i]+typeoffset_local; - snap[irow++][icoeff+typeoffset_global] = snadi[icoeff]; - snap[irow++][icoeff+typeoffset_global] = snadi[icoeff+yoffset]; - snap[irow++][icoeff+typeoffset_global] = snadi[icoeff+zoffset]; + int iglobal = atom->tag[i]; + int irow = 3*(iglobal-1)+1; + snap[irow][icoeff+typeoffset_global] += snadi[icoeff]; + snap[irow+1][icoeff+typeoffset_global] += snadi[icoeff+yoffset]; + snap[irow+2][icoeff+typeoffset_global] += snadi[icoeff+zoffset]; } } } - // assign energy to last column - - int icol = size_array_cols-1; - int irow = 0; - double reference_energy = c_pe->compute_scalar(); - snap[irow++][icol] = reference_energy; - - // assign forces to last column - // INCOMPLETE ignore local-global mapping for now + // accumulate forces to global array for (int i = 0; i < atom->nlocal; i++) { - snap[irow++][icol] = atom->f[i][0]; - snap[irow++][icol] = atom->f[i][1]; - snap[irow++][icol] = atom->f[i][2]; + int iglobal = atom->tag[i]; + int irow = 3*(iglobal-1)+1; + snap[irow][lastcol] = atom->f[i][0]; + snap[irow+1][lastcol] = atom->f[i][1]; + snap[irow+2][lastcol] = atom->f[i][2]; } + // accumulate bispectrum virial contributions to global array + + dbdotr_compute(); + + // sum up over all processes + + MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world); + + // assign energy to last column + + int irow = 0; + double reference_energy = c_pe->compute_scalar(); + snapall[irow++][lastcol] = reference_energy; + // assign virial stress to last column // switch to Voigt notation c_virial->compute_vector(); - snap[irow++][icol] = c_virial->vector[0]; - snap[irow++][icol] = c_virial->vector[1]; - snap[irow++][icol] = c_virial->vector[2]; - snap[irow++][icol] = c_virial->vector[5]; - snap[irow++][icol] = c_virial->vector[4]; - snap[irow++][icol] = c_virial->vector[3]; + irow += 3*natoms; + snapall[irow++][lastcol] = c_virial->vector[0]; + snapall[irow++][lastcol] = c_virial->vector[1]; + snapall[irow++][lastcol] = c_virial->vector[2]; + snapall[irow++][lastcol] = c_virial->vector[5]; + snapall[irow++][lastcol] = c_virial->vector[4]; + snapall[irow++][lastcol] = c_virial->vector[3]; } -/* ---------------------------------------------------------------------- */ - -int ComputeSnap::pack_reverse_comm(int n, int first, double *buf) -{ - int i,m,last,icoeff; - - m = 0; - last = first + n; - for (i = first; i < last; i++) - for (icoeff = 0; icoeff < size_peratom; icoeff++) - buf[m++] = snap_peratom[i][icoeff]; - return m; -} - -/* ---------------------------------------------------------------------- */ - -void ComputeSnap::unpack_reverse_comm(int n, int *list, double *buf) -{ - int i,j,m,icoeff; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - for (icoeff = 0; icoeff < size_peratom; icoeff++) - snap_peratom[j][icoeff] += buf[m++]; - } -} - /* ---------------------------------------------------------------------- - compute global virial contributions via summing dB dot r over - own & ghost atoms, before reverse comm. + compute global virial contributions via summing r_i.dB^j/dr_i over + own & ghost atoms ------------------------------------------------------------------------- */ void ComputeSnap::dbdotr_compute() @@ -496,22 +474,8 @@ void ComputeSnap::dbdotr_compute() double **x = atom->x; int irow0 = 1+ndims_force*natoms; - // zero virial entries - - for (int itype = 0; itype < atom->ntypes; itype++) { - const int typeoffset_global = nperdim*itype; - for (int icoeff = 0; icoeff < nperdim; icoeff++) { - int irow = irow0; - snap[irow++][icoeff+typeoffset_global] = 0.0; - snap[irow++][icoeff+typeoffset_global] = 0.0; - snap[irow++][icoeff+typeoffset_global] = 0.0; - snap[irow++][icoeff+typeoffset_global] = 0.0; - snap[irow++][icoeff+typeoffset_global] = 0.0; - snap[irow++][icoeff+typeoffset_global] = 0.0; - } - } - - // sum over force on all particles including ghosts + // sum over bispectrum contributions to forces + // on all particles including ghosts int nall = atom->nlocal + atom->nghost; for (int i = 0; i < nall; i++) @@ -524,10 +488,6 @@ void ComputeSnap::dbdotr_compute() double dbdy = snadi[icoeff+yoffset]; double dbdz = snadi[icoeff+zoffset]; int irow = irow0; - - // RHS is xi*dSum(b_j, j in itype)/dxi - // dSum(bj)/dxi is in first ntypes*3*nperdim elements of row snap_peratom[i] - // LHS is Sum(RHS, i), each row of length ntypes*nperdim snap[irow++][icoeff+typeoffset_global] += dbdx*x[i][0]; snap[irow++][icoeff+typeoffset_global] += dbdy*x[i][1]; snap[irow++][icoeff+typeoffset_global] += dbdz*x[i][2]; @@ -547,6 +507,8 @@ double ComputeSnap::memory_usage() double bytes = size_array_rows*size_array_cols * sizeof(double); // snap + bytes += size_array_rows*size_array_cols * + sizeof(double); // snapall bytes += nmax*size_peratom * sizeof(double); // snap_peratom bytes += snaptr->memory_usage(); // SNA object diff --git a/src/SNAP/compute_snap.h b/src/SNAP/compute_snap.h index 671300faae..4f30b7c507 100644 --- a/src/SNAP/compute_snap.h +++ b/src/SNAP/compute_snap.h @@ -31,17 +31,15 @@ class ComputeSnap : public Compute { void init(); void init_list(int, class NeighList *); void compute_array(); - int pack_reverse_comm(int, int, double *); - void unpack_reverse_comm(int, int *, double *); double memory_usage(); private: - int natoms, nmax, size_peratom; + int natoms, nmax, size_peratom, lastcol; int ncoeff, nperdim, yoffset, zoffset; int ndims_peratom, ndims_force, ndims_virial; double **cutsq; class NeighList *list; - double **snap; + double **snap, **snapall; double **snap_peratom; double rcutfac; double *radelem; From 59af51ca91e0f4c1d8a56199380d47e44ff0f33a Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Mon, 18 Nov 2019 23:51:08 -0700 Subject: [PATCH 043/151] Added code to create pressure compute snap_press behind the scenes --- examples/snap/in.snap.compute | 1 - src/SNAP/compute_snap.cpp | 11 +++++++++++ 2 files changed, 11 insertions(+), 1 deletion(-) diff --git a/examples/snap/in.snap.compute b/examples/snap/in.snap.compute index 9d0739f327..f6038ff37a 100644 --- a/examples/snap/in.snap.compute +++ b/examples/snap/in.snap.compute @@ -70,7 +70,6 @@ compute vbsum all reduce sum c_vb[*] # set up new-style global compute compute snap all snap ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0 -compute snap_press all pressure NULL virial fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector thermo 100 diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 72fce3b01b..80f731dcf3 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -207,10 +207,21 @@ void ComputeSnap::init() // add compute for reference virial tensor char *id_virial = (char *) "snap_press"; + + char **newarg = new char*[5]; + newarg[0] = id_virial; + newarg[1] = (char *) "all"; + newarg[2] = (char *) "pressure"; + newarg[3] = (char *) "NULL"; + newarg[4] = (char *) "virial"; + modify->add_compute(5,newarg); + delete [] newarg; + int ivirial = modify->find_compute(id_virial); if (ivirial == -1) error->all(FLERR,"compute snap requires that compute snap_press exists."); c_virial = modify->compute[ivirial]; + } From b092a9fffa2d5dc88adf8250453cdbda1b036235 Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 19 Nov 2019 00:00:04 -0700 Subject: [PATCH 044/151] Added code to create pressure compute snap_press behind the scenes --- src/SNAP/compute_snap.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 80f731dcf3..1a34c8cbc5 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -207,7 +207,6 @@ void ComputeSnap::init() // add compute for reference virial tensor char *id_virial = (char *) "snap_press"; - char **newarg = new char*[5]; newarg[0] = id_virial; newarg[1] = (char *) "all"; @@ -219,7 +218,7 @@ void ComputeSnap::init() int ivirial = modify->find_compute(id_virial); if (ivirial == -1) - error->all(FLERR,"compute snap requires that compute snap_press exists."); + error->all(FLERR,"compute snap_press does not exist."); c_virial = modify->compute[ivirial]; } From 921d0794bbc00b7058286037acb59445d3fdaa3d Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 19 Nov 2019 00:12:57 -0700 Subject: [PATCH 045/151] Finished documentation and example --- doc/txt/compute_sna_atom.txt | 52 ++++++++++++++++++++++++++++++++--- examples/snap/in.snap.compute | 21 +++++++------- 2 files changed, 59 insertions(+), 14 deletions(-) diff --git a/doc/txt/compute_sna_atom.txt b/doc/txt/compute_sna_atom.txt index eab32d8757..0639116b93 100644 --- a/doc/txt/compute_sna_atom.txt +++ b/doc/txt/compute_sna_atom.txt @@ -9,12 +9,14 @@ compute sna/atom command :h3 compute snad/atom command :h3 compute snav/atom command :h3 +compute snap command :h3 [Syntax:] compute ID group-ID sna/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... compute ID group-ID snad/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... -compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... :pre +compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... +compute ID group-ID snap rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... :pre ID, group-ID are documented in "compute"_compute.html command :ulb,l sna/atom = style name of this compute command :l @@ -41,12 +43,17 @@ keyword = {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag} :l compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 rmin0 0.0 compute db all sna/atom 1.4 0.95 6 2.0 1.0 -compute vb all sna/atom 1.4 0.95 6 2.0 1.0 :pre +compute vb all sna/atom 1.4 0.95 6 2.0 1.0 +compute snap all snap 1.4 0.95 6 2.0 1.0 :pre [Description:] -Define a computation that calculates a set of bispectrum components -for each atom in a group. +Define a computation that calculates a set of quantities related to the +bispectrum components of the atoms in a group. These computes are +used primarily for calculating the dependence of energy, force, and +stress components on the linear coefficients in the +"snap pair_style"_pair_snap.html, which is useful when training a +SNAP potential to match target data. Bispectrum components of an atom are order parameters characterizing the radial and angular distribution of neighbor atoms. The detailed @@ -130,6 +137,26 @@ Again, the sum is over all atoms {i'} of atom type {I}. For each atom virial components, each atom type, and each bispectrum component. See section below on output for a detailed explanation. +Compute {snap} calculates a global array contains information related +to all three of the preceding per-atom computes {sna/atom}, {snad/atom}, +and {snav/atom}. The first row of the array contains the summation of +{sna/atom} over all atoms, but broken out by type. The last six rows +of the array contain the summation of {snav/atom} over all atoms, broken +out by type. In between these are 3*N rows containing the same values +computed by {snad/atom} (these are already summed over all atoms and +broken out by type). The element in the last column of each row contains +the corresponding contribution to potential energy, force, or stress. +These quantities correspond to the user-specified refence potential +that must be subtracted from the target data when fitting SNAP. +The potential energy calculation uses the built in compute {thermo_pe}. +The stess calculation requires that a compute called {snap_press} +be defined using the following command: + +compute snap_press all pressure NULL virial :pre + +See section below on output for a detailed explanation of the data +layout in the global array. + The value of all bispectrum components will be zero for atoms not in the group. Neighbor atoms not in the group do not contribute to the bispectrum of atoms in the group. @@ -214,10 +241,27 @@ block contains six sub-blocks corresponding to the {xx}, {yy}, {zz}, notation. Each of these sub-blocks contains one column for each bispectrum component, the same as for compute {sna/atom} +Compute {snap} evaluates a global array. +The columns are arranged into +{ntypes} blocks, listed in order of atom type {I}. Each block +contains one column for each bispectrum component, the same as for compute +{sna/atom}. A final column contains the corresponding energy, force component +on an atom, and virial stress component. The rows of the array appear +in the following order: + + 1 row: {sna/atom} quantities summed for all atoms of type {I} + 3*N rows: {snad/atom} quantities, with derivatives w.r.t x, y, and z +coordinate of atom {i} appearing in consecutive rows. The atoms +are sorted based on atom ID. + 6 rows: {snav/atom} quantities summed for all atoms of type {I} :ul + For example, if {K} =30 and ntypes=1, the number of columns in the per-atom arrays generated by {sna/atom}, {snad/atom}, and {snav/atom} are 30, 90, and 180, respectively. With {quadratic} value=1, the numbers of columns are 930, 2790, and 5580, respectively. +The number of columns in the global array generated by {snap} +are 31, and 931, respectively, while the number of rows is +1+3*{N} +6, where {N} is the total number of atoms. If the {quadratic} keyword value is set to 1, then additional columns are generated, corresponding to diff --git a/examples/snap/in.snap.compute b/examples/snap/in.snap.compute index f6038ff37a..8955500e0e 100644 --- a/examples/snap/in.snap.compute +++ b/examples/snap/in.snap.compute @@ -1,6 +1,6 @@ # Demonstrate bispectrum computes -# Initialize simulation +# initialize simulation variable nsteps index 0 variable nrep equal 1 @@ -35,14 +35,15 @@ variable radelem1 equal 2.3 variable radelem2 equal 2.0 variable wj1 equal 1.0 variable wj2 equal 0.96 +variable snap_options string & +"${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0" - -# Setup dummy potential to satisfy cutoff +# set up dummy potential to satisfy cutoff pair_style zero ${rcutfac} pair_coeff * * -# Setup reference potential +# set up reference potential variable zblcutinner equal 4 variable zblcutouter equal 4.8 @@ -50,11 +51,11 @@ variable zblz equal 73 pair_style zbl ${zblcutinner} ${zblcutouter} pair_coeff * * ${zblz} ${zblz} -# set up old-style per-atom computes +# set up per-atom computes -compute b all sna/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0 -compute vb all snav/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0 -compute db all snad/atom ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0 +compute b all sna/atom ${snap_options} +compute vb all snav/atom ${snap_options} +compute db all snad/atom ${snap_options} # perform sums over atoms @@ -67,9 +68,9 @@ compute bsum2 snapgroup2 reduce sum c_b[*] compute vbsum all reduce sum c_vb[*] # fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector -# set up new-style global compute +# set up compute snap generating global array -compute snap all snap ${rcutfac} ${rfac0} ${twojmax} ${radelem1} ${radelem2} ${wj1} ${wj2} rmin0 ${rmin0} quadraticflag 0 bzeroflag 0 switchflag 0 +compute snap all snap ${snap_options} fix snap all ave/time 1 1 1 c_snap[*] file compute.snap.dat mode vector thermo 100 From 920a217ee19710cffc2cacb23b016588bb2d091b Mon Sep 17 00:00:00 2001 From: "Aidan P. Thompson" Date: Tue, 19 Nov 2019 00:47:29 -0700 Subject: [PATCH 046/151] Fixed some formatting issues --- doc/src/compute_sna_atom.rst | 54 ++++++++++++++++++++++++++++++++++-- doc/txt/compute_sna_atom.txt | 19 ++++++------- 2 files changed, 60 insertions(+), 13 deletions(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 882fdbb0a0..1119c21996 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -9,6 +9,9 @@ compute snad/atom command compute snav/atom command ========================= +compute snap command +==================== + Syntax """""" @@ -17,7 +20,8 @@ Syntax compute ID group-ID sna/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... compute ID group-ID snad/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... - compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... + compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... + compute ID group-ID snap rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... * ID, group-ID are documented in :doc:`compute ` command * sna/atom = style name of this compute command @@ -53,12 +57,17 @@ Examples compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 rmin0 0.0 compute db all sna/atom 1.4 0.95 6 2.0 1.0 compute vb all sna/atom 1.4 0.95 6 2.0 1.0 + compute snap all snap 1.4 0.95 6 2.0 1.0 Description """"""""""" -Define a computation that calculates a set of bispectrum components -for each atom in a group. +Define a computation that calculates a set of quantities related to the +bispectrum components of the atoms in a group. These computes are +used primarily for calculating the dependence of energy, force, and +stress components on the linear coefficients in the +:doc:`snap pair\_style `, which is useful when training a +SNAP potential to match target data. Bispectrum components of an atom are order parameters characterizing the radial and angular distribution of neighbor atoms. The detailed @@ -148,6 +157,30 @@ Again, the sum is over all atoms *i'* of atom type *I*\ . For each atom virial components, each atom type, and each bispectrum component. See section below on output for a detailed explanation. +Compute *snap* calculates a global array contains information related +to all three of the above per-atom computes *sna/atom*\ , *snad/atom*\ , +and *snav/atom*\ . The first row of the array contains the summation of +*sna/atom* over all atoms, but broken out by type. The last six rows +of the array contain the summation of *snav/atom* over all atoms, broken +out by type. In between these are 3\*\ *N* rows containing the same values +computed by *snad/atom* (these are already summed over all atoms and +broken out by type). The element in the last column of each row contains +the potential energy, force, or stress, according to the row. +These quantities correspond to the user-specified refence potential +that must be subtracted from the target data when fitting SNAP. +The potential energy calculation uses the built in compute *thermo\_pe*. +The stress calculation uses a compute called *snap\_press* that is +automatically created behind the scenes, according to the following +command: + + +.. parsed-literal:: + + compute snap_press all pressure NULL virial + +See section below on output for a detailed explanation of the data +layout in the global array. + The value of all bispectrum components will be zero for atoms not in the group. Neighbor atoms not in the group do not contribute to the bispectrum of atoms in the group. @@ -239,10 +272,25 @@ block contains six sub-blocks corresponding to the *xx*\ , *yy*\ , *zz*\ , notation. Each of these sub-blocks contains one column for each bispectrum component, the same as for compute *sna/atom* +Compute *snap* evaluates a global array. +The columns are arranged into +*ntypes* blocks, listed in order of atom type *I*\ . Each block +contains one column for each bispectrum component, the same as for compute +*sna/atom*\ . A final column contains the corresponding energy, force component +on an atom, or virial stress component. The rows of the array appear +in the following order: + +* 1 row: *sna/atom* quantities summed for all atoms of type *I* +* 3\*\ *N* rows: *snad/atom* quantities, with derivatives w.r.t. x, y, and z coordinate of atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID. +* 6 rows: *snav/atom* quantities summed for all atoms of type *I* + For example, if *K* =30 and ntypes=1, the number of columns in the per-atom arrays generated by *sna/atom*\ , *snad/atom*\ , and *snav/atom* are 30, 90, and 180, respectively. With *quadratic* value=1, the numbers of columns are 930, 2790, and 5580, respectively. +The number of columns in the global array generated by *snap* +are 31, and 931, respectively, while the number of rows is +1+3\*\ *N*\ +6, where *N* is the total number of atoms. If the *quadratic* keyword value is set to 1, then additional columns are generated, corresponding to diff --git a/doc/txt/compute_sna_atom.txt b/doc/txt/compute_sna_atom.txt index 0639116b93..05a0bee923 100644 --- a/doc/txt/compute_sna_atom.txt +++ b/doc/txt/compute_sna_atom.txt @@ -138,19 +138,20 @@ virial components, each atom type, and each bispectrum component. See section below on output for a detailed explanation. Compute {snap} calculates a global array contains information related -to all three of the preceding per-atom computes {sna/atom}, {snad/atom}, +to all three of the above per-atom computes {sna/atom}, {snad/atom}, and {snav/atom}. The first row of the array contains the summation of {sna/atom} over all atoms, but broken out by type. The last six rows of the array contain the summation of {snav/atom} over all atoms, broken -out by type. In between these are 3*N rows containing the same values +out by type. In between these are 3*{N} rows containing the same values computed by {snad/atom} (these are already summed over all atoms and broken out by type). The element in the last column of each row contains -the corresponding contribution to potential energy, force, or stress. +the potential energy, force, or stress, according to the row. These quantities correspond to the user-specified refence potential that must be subtracted from the target data when fitting SNAP. The potential energy calculation uses the built in compute {thermo_pe}. -The stess calculation requires that a compute called {snap_press} -be defined using the following command: +The stress calculation uses a compute called {snap_press} that is +automatically created behind the scenes, according to the following +command: compute snap_press all pressure NULL virial :pre @@ -246,13 +247,11 @@ The columns are arranged into {ntypes} blocks, listed in order of atom type {I}. Each block contains one column for each bispectrum component, the same as for compute {sna/atom}. A final column contains the corresponding energy, force component -on an atom, and virial stress component. The rows of the array appear +on an atom, or virial stress component. The rows of the array appear in the following order: 1 row: {sna/atom} quantities summed for all atoms of type {I} - 3*N rows: {snad/atom} quantities, with derivatives w.r.t x, y, and z -coordinate of atom {i} appearing in consecutive rows. The atoms -are sorted based on atom ID. + 3*{N} rows: {snad/atom} quantities, with derivatives w.r.t. x, y, and z coordinate of atom {i} appearing in consecutive rows. The atoms are sorted based on atom ID. 6 rows: {snav/atom} quantities summed for all atoms of type {I} :ul For example, if {K} =30 and ntypes=1, the number of columns in the per-atom @@ -261,7 +260,7 @@ are 30, 90, and 180, respectively. With {quadratic} value=1, the numbers of columns are 930, 2790, and 5580, respectively. The number of columns in the global array generated by {snap} are 31, and 931, respectively, while the number of rows is -1+3*{N} +6, where {N} is the total number of atoms. +1+3*{N}+6, where {N} is the total number of atoms. If the {quadratic} keyword value is set to 1, then additional columns are generated, corresponding to From 897ffef242e513a3a42e9faac4279e380377cdea Mon Sep 17 00:00:00 2001 From: Aidan Thompson Date: Tue, 19 Nov 2019 00:50:57 -0700 Subject: [PATCH 047/151] Fixed some formatting issues --- doc/src/compute_sna_atom.rst | 54 ++++++++++++++++++++++++++++++++++-- doc/txt/compute_sna_atom.txt | 19 ++++++------- 2 files changed, 60 insertions(+), 13 deletions(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 882fdbb0a0..1119c21996 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -9,6 +9,9 @@ compute snad/atom command compute snav/atom command ========================= +compute snap command +==================== + Syntax """""" @@ -17,7 +20,8 @@ Syntax compute ID group-ID sna/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... compute ID group-ID snad/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... - compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... + compute ID group-ID snav/atom rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... + compute ID group-ID snap rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... * ID, group-ID are documented in :doc:`compute ` command * sna/atom = style name of this compute command @@ -53,12 +57,17 @@ Examples compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 rmin0 0.0 compute db all sna/atom 1.4 0.95 6 2.0 1.0 compute vb all sna/atom 1.4 0.95 6 2.0 1.0 + compute snap all snap 1.4 0.95 6 2.0 1.0 Description """"""""""" -Define a computation that calculates a set of bispectrum components -for each atom in a group. +Define a computation that calculates a set of quantities related to the +bispectrum components of the atoms in a group. These computes are +used primarily for calculating the dependence of energy, force, and +stress components on the linear coefficients in the +:doc:`snap pair\_style `, which is useful when training a +SNAP potential to match target data. Bispectrum components of an atom are order parameters characterizing the radial and angular distribution of neighbor atoms. The detailed @@ -148,6 +157,30 @@ Again, the sum is over all atoms *i'* of atom type *I*\ . For each atom virial components, each atom type, and each bispectrum component. See section below on output for a detailed explanation. +Compute *snap* calculates a global array contains information related +to all three of the above per-atom computes *sna/atom*\ , *snad/atom*\ , +and *snav/atom*\ . The first row of the array contains the summation of +*sna/atom* over all atoms, but broken out by type. The last six rows +of the array contain the summation of *snav/atom* over all atoms, broken +out by type. In between these are 3\*\ *N* rows containing the same values +computed by *snad/atom* (these are already summed over all atoms and +broken out by type). The element in the last column of each row contains +the potential energy, force, or stress, according to the row. +These quantities correspond to the user-specified refence potential +that must be subtracted from the target data when fitting SNAP. +The potential energy calculation uses the built in compute *thermo\_pe*. +The stress calculation uses a compute called *snap\_press* that is +automatically created behind the scenes, according to the following +command: + + +.. parsed-literal:: + + compute snap_press all pressure NULL virial + +See section below on output for a detailed explanation of the data +layout in the global array. + The value of all bispectrum components will be zero for atoms not in the group. Neighbor atoms not in the group do not contribute to the bispectrum of atoms in the group. @@ -239,10 +272,25 @@ block contains six sub-blocks corresponding to the *xx*\ , *yy*\ , *zz*\ , notation. Each of these sub-blocks contains one column for each bispectrum component, the same as for compute *sna/atom* +Compute *snap* evaluates a global array. +The columns are arranged into +*ntypes* blocks, listed in order of atom type *I*\ . Each block +contains one column for each bispectrum component, the same as for compute +*sna/atom*\ . A final column contains the corresponding energy, force component +on an atom, or virial stress component. The rows of the array appear +in the following order: + +* 1 row: *sna/atom* quantities summed for all atoms of type *I* +* 3\*\ *N* rows: *snad/atom* quantities, with derivatives w.r.t. x, y, and z coordinate of atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID. +* 6 rows: *snav/atom* quantities summed for all atoms of type *I* + For example, if *K* =30 and ntypes=1, the number of columns in the per-atom arrays generated by *sna/atom*\ , *snad/atom*\ , and *snav/atom* are 30, 90, and 180, respectively. With *quadratic* value=1, the numbers of columns are 930, 2790, and 5580, respectively. +The number of columns in the global array generated by *snap* +are 31, and 931, respectively, while the number of rows is +1+3\*\ *N*\ +6, where *N* is the total number of atoms. If the *quadratic* keyword value is set to 1, then additional columns are generated, corresponding to diff --git a/doc/txt/compute_sna_atom.txt b/doc/txt/compute_sna_atom.txt index 0639116b93..05a0bee923 100644 --- a/doc/txt/compute_sna_atom.txt +++ b/doc/txt/compute_sna_atom.txt @@ -138,19 +138,20 @@ virial components, each atom type, and each bispectrum component. See section below on output for a detailed explanation. Compute {snap} calculates a global array contains information related -to all three of the preceding per-atom computes {sna/atom}, {snad/atom}, +to all three of the above per-atom computes {sna/atom}, {snad/atom}, and {snav/atom}. The first row of the array contains the summation of {sna/atom} over all atoms, but broken out by type. The last six rows of the array contain the summation of {snav/atom} over all atoms, broken -out by type. In between these are 3*N rows containing the same values +out by type. In between these are 3*{N} rows containing the same values computed by {snad/atom} (these are already summed over all atoms and broken out by type). The element in the last column of each row contains -the corresponding contribution to potential energy, force, or stress. +the potential energy, force, or stress, according to the row. These quantities correspond to the user-specified refence potential that must be subtracted from the target data when fitting SNAP. The potential energy calculation uses the built in compute {thermo_pe}. -The stess calculation requires that a compute called {snap_press} -be defined using the following command: +The stress calculation uses a compute called {snap_press} that is +automatically created behind the scenes, according to the following +command: compute snap_press all pressure NULL virial :pre @@ -246,13 +247,11 @@ The columns are arranged into {ntypes} blocks, listed in order of atom type {I}. Each block contains one column for each bispectrum component, the same as for compute {sna/atom}. A final column contains the corresponding energy, force component -on an atom, and virial stress component. The rows of the array appear +on an atom, or virial stress component. The rows of the array appear in the following order: 1 row: {sna/atom} quantities summed for all atoms of type {I} - 3*N rows: {snad/atom} quantities, with derivatives w.r.t x, y, and z -coordinate of atom {i} appearing in consecutive rows. The atoms -are sorted based on atom ID. + 3*{N} rows: {snad/atom} quantities, with derivatives w.r.t. x, y, and z coordinate of atom {i} appearing in consecutive rows. The atoms are sorted based on atom ID. 6 rows: {snav/atom} quantities summed for all atoms of type {I} :ul For example, if {K} =30 and ntypes=1, the number of columns in the per-atom @@ -261,7 +260,7 @@ are 30, 90, and 180, respectively. With {quadratic} value=1, the numbers of columns are 930, 2790, and 5580, respectively. The number of columns in the global array generated by {snap} are 31, and 931, respectively, while the number of rows is -1+3*{N} +6, where {N} is the total number of atoms. +1+3*{N}+6, where {N} is the total number of atoms. If the {quadratic} keyword value is set to 1, then additional columns are generated, corresponding to From b109fd1687cef27de0f6a6c8053eaa7d51359a01 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 19 Nov 2019 12:50:52 -0700 Subject: [PATCH 048/151] Commit JT 111919 - modified named of tests, from benchmark to validation --- examples/SPIN/read_restart/in.spin.restart | 2 +- examples/SPIN/{benchmark => validation}/README | 0 .../validation_damped_exchange}/bench-spin-precession.in | 0 .../validation_damped_exchange}/llg_exchange.py | 0 .../validation_damped_exchange}/plot_precession.py | 0 .../validation_damped_exchange}/run-bench-exchange.sh | 0 .../validation_damped_exchange}/two_spins.data | 0 .../validation_damped_precession}/bench-spin-precession.in | 0 .../validation_damped_precession}/llg_precession.py | 0 .../validation_damped_precession}/plot_precession.py | 0 .../validation_damped_precession}/run-bench-prec.sh | 0 .../validation_langevin_precession}/bench-prec-spin.template | 0 .../validation_langevin_precession}/langevin.py | 0 .../validation_langevin_precession}/plot_precession.py | 0 .../validation_langevin_precession}/run-bench-prec.sh | 0 15 files changed, 1 insertion(+), 1 deletion(-) rename examples/SPIN/{benchmark => validation}/README (100%) rename examples/SPIN/{benchmark/benchmarck_damped_exchange => validation/validation_damped_exchange}/bench-spin-precession.in (100%) rename examples/SPIN/{benchmark/benchmarck_damped_exchange => validation/validation_damped_exchange}/llg_exchange.py (100%) rename examples/SPIN/{benchmark/benchmarck_damped_exchange => validation/validation_damped_exchange}/plot_precession.py (100%) rename examples/SPIN/{benchmark/benchmarck_damped_exchange => validation/validation_damped_exchange}/run-bench-exchange.sh (100%) rename examples/SPIN/{benchmark/benchmarck_damped_exchange => validation/validation_damped_exchange}/two_spins.data (100%) rename examples/SPIN/{benchmark/benchmarck_damped_precession => validation/validation_damped_precession}/bench-spin-precession.in (100%) rename examples/SPIN/{benchmark/benchmarck_damped_precession => validation/validation_damped_precession}/llg_precession.py (100%) rename examples/SPIN/{benchmark/benchmarck_damped_precession => validation/validation_damped_precession}/plot_precession.py (100%) rename examples/SPIN/{benchmark/benchmarck_damped_precession => validation/validation_damped_precession}/run-bench-prec.sh (100%) rename examples/SPIN/{benchmark/benchmarck_langevin_precession => validation/validation_langevin_precession}/bench-prec-spin.template (100%) rename examples/SPIN/{benchmark/benchmarck_langevin_precession => validation/validation_langevin_precession}/langevin.py (100%) rename examples/SPIN/{benchmark/benchmarck_langevin_precession => validation/validation_langevin_precession}/plot_precession.py (100%) rename examples/SPIN/{benchmark/benchmarck_langevin_precession => validation/validation_langevin_precession}/run-bench-prec.sh (100%) diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index ccce25b254..ad6f337890 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -44,6 +44,6 @@ thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 100 diff --git a/examples/SPIN/benchmark/README b/examples/SPIN/validation/README similarity index 100% rename from examples/SPIN/benchmark/README rename to examples/SPIN/validation/README diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/bench-spin-precession.in b/examples/SPIN/validation/validation_damped_exchange/bench-spin-precession.in similarity index 100% rename from examples/SPIN/benchmark/benchmarck_damped_exchange/bench-spin-precession.in rename to examples/SPIN/validation/validation_damped_exchange/bench-spin-precession.in diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/llg_exchange.py b/examples/SPIN/validation/validation_damped_exchange/llg_exchange.py similarity index 100% rename from examples/SPIN/benchmark/benchmarck_damped_exchange/llg_exchange.py rename to examples/SPIN/validation/validation_damped_exchange/llg_exchange.py diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/plot_precession.py b/examples/SPIN/validation/validation_damped_exchange/plot_precession.py similarity index 100% rename from examples/SPIN/benchmark/benchmarck_damped_exchange/plot_precession.py rename to examples/SPIN/validation/validation_damped_exchange/plot_precession.py diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/run-bench-exchange.sh b/examples/SPIN/validation/validation_damped_exchange/run-bench-exchange.sh similarity index 100% rename from examples/SPIN/benchmark/benchmarck_damped_exchange/run-bench-exchange.sh rename to examples/SPIN/validation/validation_damped_exchange/run-bench-exchange.sh diff --git a/examples/SPIN/benchmark/benchmarck_damped_exchange/two_spins.data b/examples/SPIN/validation/validation_damped_exchange/two_spins.data similarity index 100% rename from examples/SPIN/benchmark/benchmarck_damped_exchange/two_spins.data rename to examples/SPIN/validation/validation_damped_exchange/two_spins.data diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in b/examples/SPIN/validation/validation_damped_precession/bench-spin-precession.in similarity index 100% rename from examples/SPIN/benchmark/benchmarck_damped_precession/bench-spin-precession.in rename to examples/SPIN/validation/validation_damped_precession/bench-spin-precession.in diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py b/examples/SPIN/validation/validation_damped_precession/llg_precession.py similarity index 100% rename from examples/SPIN/benchmark/benchmarck_damped_precession/llg_precession.py rename to examples/SPIN/validation/validation_damped_precession/llg_precession.py diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py b/examples/SPIN/validation/validation_damped_precession/plot_precession.py similarity index 100% rename from examples/SPIN/benchmark/benchmarck_damped_precession/plot_precession.py rename to examples/SPIN/validation/validation_damped_precession/plot_precession.py diff --git a/examples/SPIN/benchmark/benchmarck_damped_precession/run-bench-prec.sh b/examples/SPIN/validation/validation_damped_precession/run-bench-prec.sh similarity index 100% rename from examples/SPIN/benchmark/benchmarck_damped_precession/run-bench-prec.sh rename to examples/SPIN/validation/validation_damped_precession/run-bench-prec.sh diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template b/examples/SPIN/validation/validation_langevin_precession/bench-prec-spin.template similarity index 100% rename from examples/SPIN/benchmark/benchmarck_langevin_precession/bench-prec-spin.template rename to examples/SPIN/validation/validation_langevin_precession/bench-prec-spin.template diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/langevin.py b/examples/SPIN/validation/validation_langevin_precession/langevin.py similarity index 100% rename from examples/SPIN/benchmark/benchmarck_langevin_precession/langevin.py rename to examples/SPIN/validation/validation_langevin_precession/langevin.py diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/plot_precession.py b/examples/SPIN/validation/validation_langevin_precession/plot_precession.py similarity index 100% rename from examples/SPIN/benchmark/benchmarck_langevin_precession/plot_precession.py rename to examples/SPIN/validation/validation_langevin_precession/plot_precession.py diff --git a/examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh b/examples/SPIN/validation/validation_langevin_precession/run-bench-prec.sh similarity index 100% rename from examples/SPIN/benchmark/benchmarck_langevin_precession/run-bench-prec.sh rename to examples/SPIN/validation/validation_langevin_precession/run-bench-prec.sh From a0c51b40b9da8746242b02dc92a94fa6caa48014 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 19 Nov 2019 12:54:30 -0700 Subject: [PATCH 049/151] Commit2 JT 111919 - renaming validation directory --- examples/SPIN/{validation => test_problems}/README | 0 .../validation_damped_exchange/bench-spin-precession.in | 0 .../validation_damped_exchange/llg_exchange.py | 0 .../validation_damped_exchange/plot_precession.py | 0 .../validation_damped_exchange/run-bench-exchange.sh | 0 .../validation_damped_exchange/two_spins.data | 0 .../validation_damped_precession/bench-spin-precession.in | 0 .../validation_damped_precession/llg_precession.py | 0 .../validation_damped_precession/plot_precession.py | 0 .../validation_damped_precession/run-bench-prec.sh | 0 .../validation_langevin_precession/bench-prec-spin.template | 0 .../validation_langevin_precession/langevin.py | 0 .../validation_langevin_precession/plot_precession.py | 0 .../validation_langevin_precession/run-bench-prec.sh | 0 14 files changed, 0 insertions(+), 0 deletions(-) rename examples/SPIN/{validation => test_problems}/README (100%) rename examples/SPIN/{validation => test_problems}/validation_damped_exchange/bench-spin-precession.in (100%) rename examples/SPIN/{validation => test_problems}/validation_damped_exchange/llg_exchange.py (100%) rename examples/SPIN/{validation => test_problems}/validation_damped_exchange/plot_precession.py (100%) rename examples/SPIN/{validation => test_problems}/validation_damped_exchange/run-bench-exchange.sh (100%) rename examples/SPIN/{validation => test_problems}/validation_damped_exchange/two_spins.data (100%) rename examples/SPIN/{validation => test_problems}/validation_damped_precession/bench-spin-precession.in (100%) rename examples/SPIN/{validation => test_problems}/validation_damped_precession/llg_precession.py (100%) rename examples/SPIN/{validation => test_problems}/validation_damped_precession/plot_precession.py (100%) rename examples/SPIN/{validation => test_problems}/validation_damped_precession/run-bench-prec.sh (100%) rename examples/SPIN/{validation => test_problems}/validation_langevin_precession/bench-prec-spin.template (100%) rename examples/SPIN/{validation => test_problems}/validation_langevin_precession/langevin.py (100%) rename examples/SPIN/{validation => test_problems}/validation_langevin_precession/plot_precession.py (100%) rename examples/SPIN/{validation => test_problems}/validation_langevin_precession/run-bench-prec.sh (100%) diff --git a/examples/SPIN/validation/README b/examples/SPIN/test_problems/README similarity index 100% rename from examples/SPIN/validation/README rename to examples/SPIN/test_problems/README diff --git a/examples/SPIN/validation/validation_damped_exchange/bench-spin-precession.in b/examples/SPIN/test_problems/validation_damped_exchange/bench-spin-precession.in similarity index 100% rename from examples/SPIN/validation/validation_damped_exchange/bench-spin-precession.in rename to examples/SPIN/test_problems/validation_damped_exchange/bench-spin-precession.in diff --git a/examples/SPIN/validation/validation_damped_exchange/llg_exchange.py b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py similarity index 100% rename from examples/SPIN/validation/validation_damped_exchange/llg_exchange.py rename to examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py diff --git a/examples/SPIN/validation/validation_damped_exchange/plot_precession.py b/examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py similarity index 100% rename from examples/SPIN/validation/validation_damped_exchange/plot_precession.py rename to examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py diff --git a/examples/SPIN/validation/validation_damped_exchange/run-bench-exchange.sh b/examples/SPIN/test_problems/validation_damped_exchange/run-bench-exchange.sh similarity index 100% rename from examples/SPIN/validation/validation_damped_exchange/run-bench-exchange.sh rename to examples/SPIN/test_problems/validation_damped_exchange/run-bench-exchange.sh diff --git a/examples/SPIN/validation/validation_damped_exchange/two_spins.data b/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data similarity index 100% rename from examples/SPIN/validation/validation_damped_exchange/two_spins.data rename to examples/SPIN/test_problems/validation_damped_exchange/two_spins.data diff --git a/examples/SPIN/validation/validation_damped_precession/bench-spin-precession.in b/examples/SPIN/test_problems/validation_damped_precession/bench-spin-precession.in similarity index 100% rename from examples/SPIN/validation/validation_damped_precession/bench-spin-precession.in rename to examples/SPIN/test_problems/validation_damped_precession/bench-spin-precession.in diff --git a/examples/SPIN/validation/validation_damped_precession/llg_precession.py b/examples/SPIN/test_problems/validation_damped_precession/llg_precession.py similarity index 100% rename from examples/SPIN/validation/validation_damped_precession/llg_precession.py rename to examples/SPIN/test_problems/validation_damped_precession/llg_precession.py diff --git a/examples/SPIN/validation/validation_damped_precession/plot_precession.py b/examples/SPIN/test_problems/validation_damped_precession/plot_precession.py similarity index 100% rename from examples/SPIN/validation/validation_damped_precession/plot_precession.py rename to examples/SPIN/test_problems/validation_damped_precession/plot_precession.py diff --git a/examples/SPIN/validation/validation_damped_precession/run-bench-prec.sh b/examples/SPIN/test_problems/validation_damped_precession/run-bench-prec.sh similarity index 100% rename from examples/SPIN/validation/validation_damped_precession/run-bench-prec.sh rename to examples/SPIN/test_problems/validation_damped_precession/run-bench-prec.sh diff --git a/examples/SPIN/validation/validation_langevin_precession/bench-prec-spin.template b/examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.template similarity index 100% rename from examples/SPIN/validation/validation_langevin_precession/bench-prec-spin.template rename to examples/SPIN/test_problems/validation_langevin_precession/bench-prec-spin.template diff --git a/examples/SPIN/validation/validation_langevin_precession/langevin.py b/examples/SPIN/test_problems/validation_langevin_precession/langevin.py similarity index 100% rename from examples/SPIN/validation/validation_langevin_precession/langevin.py rename to examples/SPIN/test_problems/validation_langevin_precession/langevin.py diff --git a/examples/SPIN/validation/validation_langevin_precession/plot_precession.py b/examples/SPIN/test_problems/validation_langevin_precession/plot_precession.py similarity index 100% rename from examples/SPIN/validation/validation_langevin_precession/plot_precession.py rename to examples/SPIN/test_problems/validation_langevin_precession/plot_precession.py diff --git a/examples/SPIN/validation/validation_langevin_precession/run-bench-prec.sh b/examples/SPIN/test_problems/validation_langevin_precession/run-bench-prec.sh similarity index 100% rename from examples/SPIN/validation/validation_langevin_precession/run-bench-prec.sh rename to examples/SPIN/test_problems/validation_langevin_precession/run-bench-prec.sh From 3dc8b7b6e574dc424e8c750b3ca261f79e22c9b3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 19 Nov 2019 15:30:30 -0500 Subject: [PATCH 050/151] update rst files with changes to .txt versions --- doc/src/compute_spin.rst | 16 +++++++--------- doc/src/fix_precession_spin.rst | 34 ++++++++++++++++++++++++++++++--- doc/src/pair_spin_exchange.rst | 5 +++-- 3 files changed, 41 insertions(+), 14 deletions(-) diff --git a/doc/src/compute_spin.rst b/doc/src/compute_spin.rst index 4dd3103d78..7538746911 100644 --- a/doc/src/compute_spin.rst +++ b/doc/src/compute_spin.rst @@ -28,17 +28,15 @@ Description Define a computation that calculates magnetic quantities for a system of atoms having spins. -This compute calculates 6 magnetic quantities. +This compute calculates the following 6 magnetic quantities: -The three first quantities are the x,y and z coordinates of the total -magnetization. +* the three first quantities are the x,y and z coordinates of the total + magnetization, +* the fourth quantity is the norm of the total magnetization, +* The fifth quantity is the magnetic energy (in eV), +* The sixth one is referred to as the spin temperature, according + to the work of :ref:`(Nurdin) `. -The fourth quantity is the norm of the total magnetization. - -The fifth quantity is the magnetic energy. - -The sixth one is referred to as the spin temperature, according -to the work of :ref:`(Nurdin) `. The simplest way to output the results of the compute spin calculation is to define some of the quantities as variables, and to use the thermo and diff --git a/doc/src/fix_precession_spin.rst b/doc/src/fix_precession_spin.rst index f2b99fa4a2..e47b9bd855 100644 --- a/doc/src/fix_precession_spin.rst +++ b/doc/src/fix_precession_spin.rst @@ -53,11 +53,39 @@ Style *zeeman* is used for the simulation of the interaction between the magnetic spins in the defined group and an external magnetic field: -.. image:: Eqs/force_spin_zeeman.jpg +.. image:: Eqs/fix_spin_zeeman.jpg :align: center -with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T -in metal units). +with: + +* Bext the external magnetic field (in T) +* g the Lande factor (hard-coded as g=2.0) +* si the unitary vector describing the orientation of spin i +* mui the atomic moment of spin i given as a multiple of the + Bohr magneton muB (for example, mui ~ 2.2 in bulk iron). + + +The field value in Tesla is multiplied by the gyromagnetic +ratio, g\*muB/hbar, converting it into a precession frequency in +rad.THz (in metal units and with muB = 5.788 eV/T). + +As a comparison, the figure below displays the simulation of a +single spin (of norm mui = 1.0) submitted to an external +magnetic field of \|Bext\| = 10.0 Tesla (and oriented along the z +axis). +The upper plot shows the average magnetization along the +external magnetic field axis and the lower plot the Zeeman +energy, both as a function of temperature. +The reference result is provided by the plot of the Langevin +function for the same parameters. + +.. image:: JPG/zeeman_langevin.jpg + :align: center + +The temperature effects are accounted for by connecting the spin +i to a thermal bath using a Langevin thermostat (see +:doc:`fix\_langevin\_spin ` for the definition of +this thermostat). Style *anisotropy* is used to simulate an easy axis or an easy plane for the magnetic spins in the defined group: diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 44533b69a0..5f7a630c60 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -34,7 +34,7 @@ pairs of magnetic spins: :align: center where si and sj are two neighboring magnetic spins of two particles, -rij = ri - rj is the inter-atomic distance between the two particles, +rij = \|ri - rj\| is the inter-atomic distance between the two particles, and J(rij) is a function defining the intensity and the sign of the exchange interaction for different neighboring shells. This function is defined as: @@ -42,7 +42,8 @@ interaction for different neighboring shells. This function is defined as: :align: center where a, b and d are the three constant coefficients defined in the associated -"pair\_coeff" command (see below for more explanations). +"pair\_coeff" command, and Rc is the radius cutoff associated to +the pair interaction (see below for more explanations). The coefficients a, b, and d need to be fitted so that the function above matches with the value of the exchange interaction for the N neighbor shells taken into account. From 2a943241ae39ffa4504c26faedec3ff594c93852 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 19 Nov 2019 15:33:44 -0500 Subject: [PATCH 051/151] update doc/src/.gitignore --- doc/src/.gitignore | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/doc/src/.gitignore b/doc/src/.gitignore index be126ab4aa..e0b9693457 100644 --- a/doc/src/.gitignore +++ b/doc/src/.gitignore @@ -1,2 +1,3 @@ -Eqs -JPG +/Eqs +/JPG +/false_positives.txt From 280d0defec658c06530a6d64bab730ad129ab1fc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 19 Nov 2019 15:35:31 -0500 Subject: [PATCH 052/151] whitespace cleanup --- src/SPIN/fix_precession_spin.cpp | 2 +- src/SPIN/pair_spin_dipole_long.h | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index d06d70bc8c..2d55de33ea 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -353,7 +353,7 @@ void FixPrecessionSpin::compute_cubic(double spi[3], double fmi[3]) sixx = k2ch*(nc1x*six1 + nc2x*six2 + nc3x*six3); sixy = k2ch*(nc1y*six1 + nc2y*six2 + nc3y*six3); sixz = k2ch*(nc1z*six1 + nc2z*six2 + nc3z*six3); - + fmi[0] += (fourx + sixx); fmi[1] += (foury + sixy); fmi[2] += (fourz + sixz); diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h index 61ae427e26..1ec30cdb93 100644 --- a/src/SPIN/pair_spin_dipole_long.h +++ b/src/SPIN/pair_spin_dipole_long.h @@ -49,8 +49,8 @@ class PairSpinDipoleLong : public PairSpin { void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - - double cut_spin_long_global; // global long cutoff distance + + double cut_spin_long_global; // global long cutoff distance protected: double hbar; // reduced Planck's constant From b4ba356f7b7a4c83d813b95c9e4ce4aa521665a5 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 19 Nov 2019 15:50:56 -0700 Subject: [PATCH 053/151] Commit JT 111919 - generated fresh log. files in examples - corrected some of the examples --- examples/SPIN/bfo/in.spin.bfo | 5 +- examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 | 212 - examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 | 212 - examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 | 167 + examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 | 167 + .../log.11May18.spin.cobalt_fcc.g++.1 | 142 - .../log.11May18.spin.cobalt_fcc.g++.4 | 142 - .../log.19Nov19.spin.cobalt_fcc.g++.1 | 142 + .../log.19Nov19.spin.cobalt_fcc.g++.4 | 142 + examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 2 +- .../log.11May18.spin.cobalt_hcp.g++.1 | 318 - .../log.11May18.spin.cobalt_hcp.g++.4 | 318 - .../log.19Nov19.spin.cobalt_hcp.g++.1 | 219 + .../log.19Nov19.spin.cobalt_hcp.g++.4 | 219 + .../SPIN/dipole_spin/in.spin.iron_dipole_cut | 4 +- .../dipole_spin/in.spin.iron_dipole_ewald | 4 +- .../SPIN/dipole_spin/in.spin.iron_dipole_pppm | 4 +- .../log.19Nov19.spin.iron_dipole_cut.g++.1 | 125 + .../log.19Nov19.spin.iron_dipole_cut.g++.4 | 125 + .../log.19Nov19.spin.iron_dipole_ewald.g++.1 | 135 + .../log.19Nov19.spin.iron_dipole_ewald.g++.4 | 135 + .../log.19Nov19.spin.iron_dipole_pppm.g++.1 | 137 + .../log.19Nov19.spin.iron_dipole_pppm.g++.4 | 137 + examples/SPIN/iron/in.spin.iron | 6 +- examples/SPIN/iron/in.spin.iron_cubic | 2 +- .../SPIN/iron/log.19Nov19.spin.iron.g++.1 | 136 + .../SPIN/iron/log.19Nov19.spin.iron.g++.4 | 136 + ...++.1 => log.19Nov19.spin.iron_cubic.g++.1} | 66 +- ...++.4 => log.19Nov19.spin.iron_cubic.g++.4} | 76 +- .../SPIN/iron/log.30Apr19.spin.iron.g++.1 | 1117 --- .../SPIN/iron/log.30Apr19.spin.iron.g++.4 | 1117 --- examples/SPIN/nickel/in.spin.nickel | 67 +- examples/SPIN/nickel/in.spin.nickel_cubic | 4 +- .../SPIN/nickel/log.19Nov19.spin.nickel.g++.1 | 136 + .../SPIN/nickel/log.19Nov19.spin.nickel.g++.4 | 136 + ....1 => log.19Nov19.spin.nickel_cubic.g++.1} | 106 +- ....4 => log.19Nov19.spin.nickel_cubic.g++.4} | 118 +- .../SPIN/nickel/log.30Apr19.spin.nickel.g++.1 | 159 - .../SPIN/nickel/log.30Apr19.spin.nickel.g++.4 | 159 - .../read_restart/Co_PurjaPun_2012.eam.alloy | 6007 ++++++++++++++++- examples/SPIN/read_restart/in.spin.restart | 2 +- .../log.11May18.spin.read_data.g++.4 | 112 - .../log.11May18.spin.restart.g++.4 | 118 - ...g++.1 => log.19Nov19.spin.read_data.g++.1} | 53 +- .../log.19Nov19.spin.read_data.g++.4 | 113 + ...t.g++.1 => log.19Nov19.spin.restart.g++.1} | 50 +- .../log.19Nov19.spin.restart.g++.4 | 118 + ...1 => log.19Nov19.spin.write_restart.g++.1} | 48 +- ...4 => log.19Nov19.spin.write_restart.g++.4} | 48 +- examples/SPIN/run_spin_examples.sh | 120 + .../{in.spinmin.setforce => in.spin.setforce} | 8 +- .../log.19Nov19.spin.setforce.g++.1 | 141 + .../log.19Nov19.spin.setforce.g++.4 | 141 + .../{in.spinmin.bfo => in.spin.bfo_min} | 2 +- .../{in.spinmin_cg.bfo => in.spin.bfo_min_cg} | 4 +- ...pinmin_lbfgs.bfo => in.spin.bfo_min_lbfgs} | 2 +- .../{in.spinmin.iron => in.spin.iron_min} | 4 +- .../spinmin/log.19Nov19.spin.bfo_min.g++.1 | 148 + .../spinmin/log.19Nov19.spin.bfo_min.g++.4 | 148 + .../spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 | 141 + .../spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 | 141 + .../log.19Nov19.spin.bfo_min_lbfgs.g++.1 | 139 + .../log.19Nov19.spin.bfo_min_lbfgs.g++.4 | 139 + .../spinmin/log.19Nov19.spin.iron_min.g++.1 | 126 + .../spinmin/log.19Nov19.spin.iron_min.g++.4 | 126 + 65 files changed, 10439 insertions(+), 4514 deletions(-) delete mode 100644 examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 delete mode 100644 examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 create mode 100644 examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 create mode 100644 examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 delete mode 100644 examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 delete mode 100644 examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 create mode 100644 examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 create mode 100644 examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 delete mode 100644 examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 delete mode 100644 examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 create mode 100644 examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 create mode 100644 examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 create mode 100644 examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 create mode 100644 examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 create mode 100644 examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 create mode 100644 examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 create mode 100644 examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 create mode 100644 examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 create mode 100644 examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 create mode 100644 examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 rename examples/SPIN/iron/{log.30Apr19.spin.iron_cubic.g++.1 => log.19Nov19.spin.iron_cubic.g++.1} (59%) rename examples/SPIN/iron/{log.30Apr19.spin.iron_cubic.g++.4 => log.19Nov19.spin.iron_cubic.g++.4} (58%) delete mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 delete mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 create mode 100644 examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 create mode 100644 examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 rename examples/SPIN/nickel/{log.30Apr19.spin.nickel_cubic.g++.1 => log.19Nov19.spin.nickel_cubic.g++.1} (54%) rename examples/SPIN/nickel/{log.30Apr19.spin.nickel_cubic.g++.4 => log.19Nov19.spin.nickel_cubic.g++.4} (52%) delete mode 100644 examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 delete mode 100644 examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 mode change 120000 => 100644 examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy delete mode 100644 examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 delete mode 100644 examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 rename examples/SPIN/read_restart/{log.11May18.spin.read_data.g++.1 => log.19Nov19.spin.read_data.g++.1} (50%) create mode 100644 examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 rename examples/SPIN/read_restart/{log.11May18.spin.restart.g++.1 => log.19Nov19.spin.restart.g++.1} (54%) create mode 100644 examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 rename examples/SPIN/read_restart/{log.11May18.spin.write_restart.g++.1 => log.19Nov19.spin.write_restart.g++.1} (64%) rename examples/SPIN/read_restart/{log.11May18.spin.write_restart.g++.4 => log.19Nov19.spin.write_restart.g++.4} (64%) create mode 100755 examples/SPIN/run_spin_examples.sh rename examples/SPIN/setforce_spin/{in.spinmin.setforce => in.spin.setforce} (86%) create mode 100644 examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 create mode 100644 examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 rename examples/SPIN/spinmin/{in.spinmin.bfo => in.spin.bfo_min} (97%) rename examples/SPIN/spinmin/{in.spinmin_cg.bfo => in.spin.bfo_min_cg} (94%) rename examples/SPIN/spinmin/{in.spinmin_lbfgs.bfo => in.spin.bfo_min_lbfgs} (97%) rename examples/SPIN/spinmin/{in.spinmin.iron => in.spin.iron_min} (94%) create mode 100644 examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 create mode 100644 examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 create mode 100644 examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 create mode 100644 examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 create mode 100644 examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 create mode 100644 examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 create mode 100644 examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 create mode 100644 examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index a32dde9dd7..b97f7e2d61 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -1,9 +1,7 @@ # layer sc iron atoms (in the [001] plane) in bismuth oxide -clear units metal atom_style spin - dimension 3 boundary p p f @@ -18,7 +16,6 @@ create_atoms 1 box # setting mass, mag. moments, and interactions for bfo mass 1 1.0 - set group all spin/random 11 2.50 #pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 @@ -53,4 +50,4 @@ thermo 10 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 2000 +run 500 diff --git a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 deleted file mode 100644 index 8e9eb82d1f..0000000000 --- a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 +++ /dev/null @@ -1,212 +0,0 @@ -LAMMPS (11 May 2018) -# layer sc iron atoms (in the [001] plane) in bismuth oxide - -clear -units metal -atom_style spin - -dimension 3 -boundary p p f - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice sc 3.96 -Lattice spacing in x,y,z = 3.96 3.96 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 5780 atoms - Time spent = 0.0013566 secs - -# setting mass, mag. moments, and interactions for bfo - -mass 1 1.0 - -set group all spin/random 11 2.50 - 5780 settings made for spin/random - -pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 -pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice no - -timestep 0.0002 - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_emag temp etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 5000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.1 - ghost atom cutoff = 6.1 - binsize = 3.05, bins = 45 45 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair spin/magelec, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.272 | 7.272 | 7.272 Mbytes -Step Time v_magnorm v_emag Temp TotEng - 0 0 0.010071723 -0.13298298 0 -0.12034311 - 50 0.01 0.0098643821 -1.3898985 0 -1.3772103 - 100 0.02 0.0096526211 -2.6381677 0 -2.6254222 - 150 0.03 0.0094342235 -3.8784006 0 -3.8656019 - 200 0.04 0.0092074832 -5.111441 0 -5.0986001 - 250 0.05 0.0089713115 -6.3380611 0 -6.3251904 - 300 0.06 0.0087256081 -7.5587787 0 -7.5458894 - 350 0.07 0.0084715548 -8.7738491 0 -8.7609521 - 400 0.08 0.008211486 -9.9833855 0 -9.9704932 - 450 0.09 0.0079483243 -11.18751 0 -11.174637 - 500 0.1 0.0076849713 -12.386462 0 -12.37362 - 550 0.11 0.007424064 -13.580633 0 -13.567832 - 600 0.12 0.0071680699 -14.770519 0 -14.757759 - 650 0.13 0.0069192726 -15.956579 0 -15.943853 - 700 0.14 0.0066793495 -17.139049 0 -17.126343 - 750 0.15 0.0064488038 -18.317803 0 -18.305099 - 800 0.16 0.0062267571 -19.492336 0 -19.479616 - 850 0.17 0.0060112235 -20.661925 0 -20.649176 - 900 0.18 0.0057995251 -21.825931 0 -21.813141 - 950 0.19 0.0055886511 -22.98413 0 -22.971297 - 1000 0.2 0.0053757923 -24.136967 0 -24.124095 - 1050 0.21 0.0051592263 -25.285621 0 -25.272717 - 1100 0.22 0.0049391661 -26.431928 0 -26.419004 - 1150 0.23 0.0047179149 -27.578212 0 -27.565281 - 1200 0.24 0.0044991004 -28.727051 0 -28.714128 - 1250 0.25 0.0042864034 -29.880967 0 -29.868062 - 1300 0.26 0.0040824475 -31.042054 0 -31.029173 - 1350 0.27 0.0038883007 -32.21165 0 -32.198795 - 1400 0.28 0.0037036595 -33.390159 0 -33.377326 - 1450 0.29 0.0035274815 -34.577121 0 -34.564302 - 1500 0.3 0.0033587207 -35.771483 0 -35.758672 - 1550 0.31 0.0031969501 -36.971996 0 -36.95919 - 1600 0.32 0.0030429081 -38.177601 0 -38.164801 - 1650 0.33 0.0028989804 -39.387757 0 -39.374962 - 1700 0.34 0.0027692024 -40.602665 0 -40.589873 - 1750 0.35 0.0026581403 -41.823341 0 -41.81054 - 1800 0.36 0.0025686991 -43.05145 0 -43.038628 - 1850 0.37 0.002500124 -44.288966 0 -44.276111 - 1900 0.38 0.0024477804 -45.537752 0 -45.52486 - 1950 0.39 0.0024050049 -46.799255 0 -46.786336 - 2000 0.4 0.0023657031 -48.074388 0 -48.061466 - 2050 0.41 0.0023260844 -49.363587 0 -49.350695 - 2100 0.42 0.0022848329 -50.666866 0 -50.654039 - 2150 0.43 0.0022419759 -51.983781 0 -51.971055 - 2200 0.44 0.0021972506 -53.31336 0 -53.300764 - 2250 0.45 0.0021488322 -54.654121 0 -54.641676 - 2300 0.46 0.0020929483 -56.004207 0 -55.991918 - 2350 0.47 0.0020244601 -57.361586 0 -57.349442 - 2400 0.48 0.001938225 -58.72428 0 -58.712247 - 2450 0.49 0.0018309419 -60.09064 0 -60.078671 - 2500 0.5 0.0017030436 -61.459658 0 -61.447705 - 2550 0.51 0.0015599449 -62.831213 0 -62.819237 - 2600 0.52 0.0014117554 -64.206088 0 -64.194074 - 2650 0.53 0.0012709942 -65.585701 0 -65.573657 - 2700 0.54 0.0011490452 -66.971565 0 -66.959515 - 2750 0.55 0.001053009 -68.364663 0 -68.352635 - 2800 0.56 0.00098415327 -69.765002 0 -69.753017 - 2850 0.57 0.00093809306 -71.171532 0 -71.159598 - 2900 0.58 0.00090656933 -72.58234 0 -72.570459 - 2950 0.59 0.00088069677 -73.994931 0 -73.983099 - 3000 0.6 0.00085472643 -75.406507 0 -75.39472 - 3050 0.61 0.00082842902 -76.814319 0 -76.802575 - 3100 0.62 0.00080642618 -78.216074 0 -78.204373 - 3150 0.63 0.00079463972 -79.610246 0 -79.598589 - 3200 0.64 0.0007962304 -80.996103 0 -80.984494 - 3250 0.65 0.00080980411 -82.37346 0 -82.361903 - 3300 0.66 0.00083070982 -83.742356 0 -83.730855 - 3350 0.67 0.00085389185 -85.102808 0 -85.091374 - 3400 0.68 0.00087624091 -86.454619 0 -86.443259 - 3450 0.69 0.00089741986 -87.797089 0 -87.785814 - 3500 0.7 0.00091910796 -89.12875 0 -89.117567 - 3550 0.71 0.00094318459 -90.447312 0 -90.436232 - 3600 0.72 0.00096989367 -91.750008 0 -91.739046 - 3650 0.73 0.00099713096 -93.034224 0 -93.023402 - 3700 0.74 0.0010212995 -94.298186 0 -94.287529 - 3750 0.75 0.0010391164 -95.5414 0 -95.530926 - 3800 0.76 0.0010491462 -96.764626 0 -96.754338 - 3850 0.77 0.0010521238 -97.969346 0 -97.95923 - 3900 0.78 0.0010500324 -99.156875 0 -99.146899 - 3950 0.79 0.0010447043 -100.32743 0 -100.31756 - 4000 0.8 0.0010368986 -101.4796 0 -101.46978 - 4050 0.81 0.0010263632 -102.61044 0 -102.60064 - 4100 0.82 0.0010126933 -103.71619 0 -103.70639 - 4150 0.83 0.00099631895 -104.79338 0 -104.78358 - 4200 0.84 0.0009789075 -105.8398 0 -105.82998 - 4250 0.85 0.00096287608 -106.85496 0 -106.84515 - 4300 0.86 0.00095034023 -107.84011 0 -107.83029 - 4350 0.87 0.00094219078 -108.7976 0 -108.78778 - 4400 0.88 0.00093779428 -109.73016 0 -109.72031 - 4450 0.89 0.0009354459 -110.63996 0 -110.63008 - 4500 0.9 0.00093342614 -111.52805 0 -111.51812 - 4550 0.91 0.0009311077 -112.39417 0 -112.38416 - 4600 0.92 0.00092926689 -113.23706 0 -113.22697 - 4650 0.93 0.00092921566 -114.05512 0 -114.04495 - 4700 0.94 0.00093142598 -114.84701 0 -114.83675 - 4750 0.95 0.00093479851 -115.61197 0 -115.60164 - 4800 0.96 0.0009369799 -116.3499 0 -116.33951 - 4850 0.97 0.00093516768 -117.06128 0 -117.05084 - 4900 0.98 0.00092684411 -117.74695 0 -117.73645 - 4950 0.99 0.00091046222 -118.40798 0 -118.39742 - 5000 1 0.00088619957 -119.04554 0 -119.03492 -Loop time of 128.304 on 1 procs for 5000 steps with 5780 atoms - -Performance: 0.673 ns/day, 35.640 hours/ns, 38.970 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 24.227 | 24.227 | 24.227 | 0.0 | 18.88 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.081048 | 0.081048 | 0.081048 | 0.0 | 0.06 -Output | 39.796 | 39.796 | 39.796 | 0.0 | 31.02 -Modify | 64.112 | 64.112 | 64.112 | 0.0 | 49.97 -Other | | 0.08788 | | | 0.07 - -Nlocal: 5780 ave 5780 max 5780 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1065 ave 1065 max 1065 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 92480 ave 92480 max 92480 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 92480 -Ave neighs/atom = 16 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:02:08 diff --git a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 deleted file mode 100644 index c0f96b8195..0000000000 --- a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 +++ /dev/null @@ -1,212 +0,0 @@ -LAMMPS (11 May 2018) -# layer sc iron atoms (in the [001] plane) in bismuth oxide - -clear -units metal -atom_style spin - -dimension 3 -boundary p p f - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice sc 3.96 -Lattice spacing in x,y,z = 3.96 3.96 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 5780 atoms - Time spent = 0.000355959 secs - -# setting mass, mag. moments, and interactions for bfo - -mass 1 1.0 - -set group all spin/random 11 2.50 - 5780 settings made for spin/random - -pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 -pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice no - -timestep 0.0002 - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_emag temp etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 5000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.1 - ghost atom cutoff = 6.1 - binsize = 3.05, bins = 45 45 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (2) pair spin/magelec, perpetual, copy from (1) - attributes: full, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 6.862 | 6.862 | 6.862 Mbytes -Step Time v_magnorm v_emag Temp TotEng - 0 0 0.010071723 -0.13298298 0 -0.12034311 - 50 0.01 0.0098643821 -1.3898985 0 -1.3772103 - 100 0.02 0.009652621 -2.6381677 0 -2.6254222 - 150 0.03 0.0094342234 -3.8784007 0 -3.8656019 - 200 0.04 0.009207483 -5.1114411 0 -5.0986001 - 250 0.05 0.0089713114 -6.3380611 0 -6.3251904 - 300 0.06 0.0087256079 -7.5587787 0 -7.5458894 - 350 0.07 0.0084715546 -8.7738491 0 -8.7609521 - 400 0.08 0.0082114858 -9.9833855 0 -9.9704932 - 450 0.09 0.0079483242 -11.18751 0 -11.174637 - 500 0.1 0.0076849711 -12.386462 0 -12.37362 - 550 0.11 0.0074240638 -13.580633 0 -13.567832 - 600 0.12 0.0071680697 -14.770519 0 -14.757759 - 650 0.13 0.0069192724 -15.956579 0 -15.943853 - 700 0.14 0.0066793493 -17.139049 0 -17.126343 - 750 0.15 0.0064488035 -18.317803 0 -18.305099 - 800 0.16 0.0062267569 -19.492336 0 -19.479616 - 850 0.17 0.0060112233 -20.661925 0 -20.649176 - 900 0.18 0.005799525 -21.825931 0 -21.813141 - 950 0.19 0.0055886511 -22.98413 0 -22.971297 - 1000 0.2 0.0053757923 -24.136967 0 -24.124095 - 1050 0.21 0.0051592265 -25.285621 0 -25.272717 - 1100 0.22 0.0049391664 -26.431928 0 -26.419004 - 1150 0.23 0.0047179153 -27.578212 0 -27.565281 - 1200 0.24 0.0044991009 -28.727051 0 -28.714128 - 1250 0.25 0.0042864039 -29.880967 0 -29.868062 - 1300 0.26 0.004082448 -31.042054 0 -31.029174 - 1350 0.27 0.0038883012 -32.21165 0 -32.198795 - 1400 0.28 0.0037036599 -33.390159 0 -33.377326 - 1450 0.29 0.0035274817 -34.577121 0 -34.564302 - 1500 0.3 0.0033587208 -35.771483 0 -35.758672 - 1550 0.31 0.0031969501 -36.971996 0 -36.95919 - 1600 0.32 0.0030429079 -38.177601 0 -38.164801 - 1650 0.33 0.0028989801 -39.387757 0 -39.374962 - 1700 0.34 0.0027692022 -40.602666 0 -40.589873 - 1750 0.35 0.0026581401 -41.823341 0 -41.81054 - 1800 0.36 0.002568699 -43.05145 0 -43.038628 - 1850 0.37 0.0025001242 -44.288966 0 -44.276111 - 1900 0.38 0.0024477808 -45.537752 0 -45.52486 - 1950 0.39 0.0024050056 -46.799255 0 -46.786336 - 2000 0.4 0.002365704 -48.074388 0 -48.061466 - 2050 0.41 0.0023260854 -49.363587 0 -49.350695 - 2100 0.42 0.002284834 -50.666866 0 -50.654039 - 2150 0.43 0.0022419771 -51.983781 0 -51.971055 - 2200 0.44 0.0021972518 -53.31336 0 -53.300764 - 2250 0.45 0.0021488333 -54.654121 0 -54.641676 - 2300 0.46 0.0020929494 -56.004207 0 -55.991918 - 2350 0.47 0.0020244612 -57.361586 0 -57.349441 - 2400 0.48 0.0019382262 -58.72428 0 -58.712247 - 2450 0.49 0.001830943 -60.090639 0 -60.078671 - 2500 0.5 0.0017030446 -61.459658 0 -61.447704 - 2550 0.51 0.0015599459 -62.831213 0 -62.819237 - 2600 0.52 0.0014117562 -64.206088 0 -64.194074 - 2650 0.53 0.001270995 -65.5857 0 -65.573657 - 2700 0.54 0.001149046 -66.971565 0 -66.959515 - 2750 0.55 0.0010530098 -68.364663 0 -68.352635 - 2800 0.56 0.00098415418 -69.765002 0 -69.753017 - 2850 0.57 0.00093809402 -71.171532 0 -71.159598 - 2900 0.58 0.00090657031 -72.58234 0 -72.570459 - 2950 0.59 0.00088069773 -73.994931 0 -73.983099 - 3000 0.6 0.00085472731 -75.406507 0 -75.39472 - 3050 0.61 0.00082842975 -76.814319 0 -76.802575 - 3100 0.62 0.00080642669 -78.216074 0 -78.204373 - 3150 0.63 0.00079464 -79.610246 0 -79.59859 - 3200 0.64 0.00079623049 -80.996103 0 -80.984494 - 3250 0.65 0.00080980416 -82.373461 0 -82.361903 - 3300 0.66 0.00083070997 -83.742356 0 -83.730856 - 3350 0.67 0.00085389223 -85.102809 0 -85.091374 - 3400 0.68 0.00087624159 -86.454619 0 -86.44326 - 3450 0.69 0.00089742086 -87.79709 0 -87.785815 - 3500 0.7 0.00091910931 -89.12875 0 -89.117568 - 3550 0.71 0.00094318635 -90.447312 0 -90.436233 - 3600 0.72 0.00096989594 -91.750008 0 -91.739047 - 3650 0.73 0.00099713386 -93.034224 0 -93.023403 - 3700 0.74 0.0010213031 -94.298186 0 -94.287529 - 3750 0.75 0.0010391209 -95.541401 0 -95.530926 - 3800 0.76 0.0010491514 -96.764626 0 -96.754339 - 3850 0.77 0.0010521296 -97.969347 0 -97.959231 - 3900 0.78 0.0010500386 -99.156876 0 -99.146899 - 3950 0.79 0.0010447106 -100.32743 0 -100.31756 - 4000 0.8 0.0010369046 -101.4796 0 -101.46978 - 4050 0.81 0.0010263688 -102.61044 0 -102.60064 - 4100 0.82 0.0010126985 -103.71619 0 -103.70639 - 4150 0.83 0.00099632366 -104.79338 0 -104.78358 - 4200 0.84 0.00097891183 -105.8398 0 -105.82998 - 4250 0.85 0.00096288003 -106.85496 0 -106.84515 - 4300 0.86 0.00095034371 -107.84011 0 -107.83029 - 4350 0.87 0.00094219371 -108.7976 0 -108.78778 - 4400 0.88 0.00093779663 -109.73016 0 -109.72031 - 4450 0.89 0.00093544766 -110.63996 0 -110.63008 - 4500 0.9 0.00093342739 -111.52805 0 -111.51812 - 4550 0.91 0.00093110855 -112.39417 0 -112.38416 - 4600 0.92 0.00092926746 -113.23706 0 -113.22697 - 4650 0.93 0.00092921608 -114.05512 0 -114.04495 - 4700 0.94 0.0009314263 -114.84701 0 -114.83675 - 4750 0.95 0.0009347987 -115.61197 0 -115.60164 - 4800 0.96 0.00093697985 -116.3499 0 -116.33951 - 4850 0.97 0.00093516726 -117.06128 0 -117.05084 - 4900 0.98 0.00092684316 -117.74695 0 -117.73645 - 4950 0.99 0.00091046061 -118.40798 0 -118.39742 - 5000 1 0.00088619727 -119.04554 0 -119.03492 -Loop time of 37.142 on 4 procs for 5000 steps with 5780 atoms - -Performance: 2.326 ns/day, 10.317 hours/ns, 134.619 timesteps/s -98.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 6.2804 | 6.3487 | 6.4569 | 2.7 | 17.09 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.15385 | 0.27957 | 0.36215 | 14.6 | 0.75 -Output | 10.573 | 10.784 | 10.994 | 4.8 | 29.03 -Modify | 19.48 | 19.707 | 19.925 | 3.7 | 53.06 -Other | | 0.02255 | | | 0.06 - -Nlocal: 1445 ave 1445 max 1445 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 555 ave 555 max 555 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 23120 ave 23120 max 23120 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 92480 -Ave neighs/atom = 16 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:37 diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 new file mode 100644 index 0000000000..e7eb5cea59 --- /dev/null +++ b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 @@ -0,0 +1,167 @@ +LAMMPS (30 Oct 2019) +# layer sc iron atoms (in the [001] plane) in bismuth oxide + +units metal +atom_style spin +dimension 3 +boundary p p f + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + create_atoms CPU = 0.00234604 secs + +# setting mass, mag. moments, and interactions for bfo + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice frozen + +timestep 0.0002 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +#thermo_style custom step time v_magnorm v_emag temp etotal +thermo_style custom step time v_magnorm pe ke v_emag temp etotal +thermo 10 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 500 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes +Step Time v_magnorm PotEng KinEng v_emag Temp TotEng + 0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622 + 10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593 + 20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216 + 30 0.006 0.0099474775 -0.87359358 0 -0.88473539 0 -0.87359358 + 40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034 + 50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538 + 60 0.012 0.0098220536 -1.6252482 0 -1.6365919 0 -1.6252482 + 70 0.014 0.0097798824 -1.8750914 0 -1.8865086 0 -1.8750914 + 80 0.016 0.0097374974 -2.1245886 0 -2.1360814 0 -2.1245886 + 90 0.018 0.0096948809 -2.3737458 0 -2.3853154 0 -2.3737458 + 100 0.02 0.009652016 -2.6225698 0 -2.6342168 0 -2.6225698 + 110 0.022 0.0096088867 -2.8710677 0 -2.8827919 0 -2.8710677 + 120 0.024 0.0095654777 -3.1192468 0 -3.1310475 0 -3.1192468 + 130 0.026 0.0095217747 -3.367115 0 -3.3789906 0 -3.367115 + 140 0.028 0.0094777639 -3.61468 0 -3.6266285 0 -3.61468 + 150 0.03 0.0094334324 -3.8619496 0 -3.8739683 0 -3.8619496 + 160 0.032 0.0093887681 -4.1089316 0 -4.1210173 0 -4.1089316 + 170 0.034 0.0093437598 -4.3556334 0 -4.3677824 0 -4.3556334 + 180 0.036 0.0092983974 -4.6020625 0 -4.6142704 0 -4.6020625 + 190 0.038 0.0092526719 -4.8482255 0 -4.8604877 0 -4.8482255 + 200 0.04 0.0092065757 -5.0941291 0 -5.1064403 0 -5.0941291 + 210 0.042 0.0091601026 -5.3397792 0 -5.3521339 0 -5.3397792 + 220 0.044 0.0091132479 -5.5851813 0 -5.5975736 0 -5.5851813 + 230 0.046 0.009066009 -5.8303404 0 -5.842764 0 -5.8303404 + 240 0.048 0.0090183848 -6.0752609 0 -6.0877092 0 -6.0752609 + 250 0.05 0.0089703766 -6.3199467 0 -6.3324129 0 -6.3199467 + 260 0.052 0.0089219875 -6.5644011 0 -6.5768782 0 -6.5644011 + 270 0.054 0.008873223 -6.808627 0 -6.8211078 0 -6.808627 + 280 0.056 0.0088240907 -7.0526266 0 -7.0651038 0 -7.0526266 + 290 0.058 0.0087746007 -7.296402 0 -7.3088682 0 -7.296402 + 300 0.06 0.0087247649 -7.5399545 0 -7.5524024 0 -7.5399545 + 310 0.062 0.0086745977 -7.7832854 0 -7.7957077 0 -7.7832854 + 320 0.064 0.0086241151 -8.0263956 0 -8.038785 0 -8.0263956 + 330 0.066 0.0085733351 -8.2692858 0 -8.281635 0 -8.2692858 + 340 0.068 0.0085222773 -8.5119564 0 -8.5242586 0 -8.5119564 + 350 0.07 0.0084709628 -8.7544078 0 -8.7666562 0 -8.7544078 + 360 0.072 0.0084194137 -8.9966403 0 -9.0088285 0 -8.9966403 + 370 0.074 0.0083676531 -9.2386543 0 -9.2507761 0 -9.2386543 + 380 0.076 0.0083157047 -9.4804501 0 -9.4924997 0 -9.4804501 + 390 0.078 0.0082635926 -9.7220281 0 -9.7340001 0 -9.7220281 + 400 0.08 0.0082113413 -9.9633888 0 -9.9752784 0 -9.9633888 + 410 0.082 0.0081589748 -10.204533 0 -10.216336 0 -10.204533 + 420 0.084 0.0081065174 -10.445462 0 -10.457173 0 -10.445462 + 430 0.086 0.0080539926 -10.686176 0 -10.697793 0 -10.686176 + 440 0.088 0.0080014236 -10.926676 0 -10.938197 0 -10.926676 + 450 0.09 0.007948833 -11.166966 0 -11.178387 0 -11.166966 + 460 0.092 0.0078962428 -11.407045 0 -11.418366 0 -11.407045 + 470 0.094 0.0078436745 -11.646917 0 -11.658136 0 -11.646917 + 480 0.096 0.0077911488 -11.886583 0 -11.8977 0 -11.886583 + 490 0.098 0.0077386861 -12.126047 0 -12.137063 0 -12.126047 + 500 0.1 0.0076863063 -12.365311 0 -12.376226 0 -12.365311 +Loop time of 19.2298 on 1 procs for 500 steps with 5780 atoms + +Performance: 0.449 ns/day, 53.416 hours/ns, 26.001 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.2712 | 5.2712 | 5.2712 | 0.0 | 27.41 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.039467 | 0.039467 | 0.039467 | 0.0 | 0.21 +Output | 0.060013 | 0.060013 | 0.060013 | 0.0 | 0.31 +Modify | 13.82 | 13.82 | 13.82 | 0.0 | 71.87 +Other | | 0.03928 | | | 0.20 + +Nlocal: 5780 ave 5780 max 5780 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1065 ave 1065 max 1065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 92480 ave 92480 max 92480 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:19 diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 new file mode 100644 index 0000000000..8e3990787a --- /dev/null +++ b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 @@ -0,0 +1,167 @@ +LAMMPS (30 Oct 2019) +# layer sc iron atoms (in the [001] plane) in bismuth oxide + +units metal +atom_style spin +dimension 3 +boundary p p f + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + create_atoms CPU = 0.000843048 secs + +# setting mass, mag. moments, and interactions for bfo + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +#pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice frozen + +timestep 0.0002 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +#thermo_style custom step time v_magnorm v_emag temp etotal +thermo_style custom step time v_magnorm pe ke v_emag temp etotal +thermo 10 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 500 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes +Step Time v_magnorm PotEng KinEng v_emag Temp TotEng + 0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622 + 10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593 + 20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216 + 30 0.006 0.0099474775 -0.87359359 0 -0.8847354 0 -0.87359359 + 40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034 + 50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538 + 60 0.012 0.0098220535 -1.6252482 0 -1.6365919 0 -1.6252482 + 70 0.014 0.0097798823 -1.8750914 0 -1.8865086 0 -1.8750914 + 80 0.016 0.0097374973 -2.1245886 0 -2.1360814 0 -2.1245886 + 90 0.018 0.0096948808 -2.3737458 0 -2.3853155 0 -2.3737458 + 100 0.02 0.0096520159 -2.6225698 0 -2.6342168 0 -2.6225698 + 110 0.022 0.0096088866 -2.8710677 0 -2.8827919 0 -2.8710677 + 120 0.024 0.0095654776 -3.1192469 0 -3.1310475 0 -3.1192469 + 130 0.026 0.0095217746 -3.367115 0 -3.3789906 0 -3.367115 + 140 0.028 0.0094777638 -3.61468 0 -3.6266285 0 -3.61468 + 150 0.03 0.0094334323 -3.8619496 0 -3.8739683 0 -3.8619496 + 160 0.032 0.0093887679 -4.1089316 0 -4.1210173 0 -4.1089316 + 170 0.034 0.0093437596 -4.3556335 0 -4.3677824 0 -4.3556335 + 180 0.036 0.0092983972 -4.6020625 0 -4.6142704 0 -4.6020625 + 190 0.038 0.0092526717 -4.8482255 0 -4.8604877 0 -4.8482255 + 200 0.04 0.0092065755 -5.0941291 0 -5.1064403 0 -5.0941291 + 210 0.042 0.0091601024 -5.3397792 0 -5.3521339 0 -5.3397792 + 220 0.044 0.0091132478 -5.5851813 0 -5.5975736 0 -5.5851813 + 230 0.046 0.0090660089 -5.8303404 0 -5.842764 0 -5.8303404 + 240 0.048 0.0090183847 -6.0752609 0 -6.0877092 0 -6.0752609 + 250 0.05 0.0089703764 -6.3199467 0 -6.3324129 0 -6.3199467 + 260 0.052 0.0089219873 -6.5644011 0 -6.5768782 0 -6.5644011 + 270 0.054 0.0088732228 -6.808627 0 -6.8211078 0 -6.808627 + 280 0.056 0.0088240906 -7.0526266 0 -7.0651038 0 -7.0526266 + 290 0.058 0.0087746006 -7.296402 0 -7.3088682 0 -7.296402 + 300 0.06 0.0087247648 -7.5399545 0 -7.5524024 0 -7.5399545 + 310 0.062 0.0086745976 -7.7832854 0 -7.7957077 0 -7.7832854 + 320 0.064 0.0086241149 -8.0263956 0 -8.038785 0 -8.0263956 + 330 0.066 0.008573335 -8.2692858 0 -8.281635 0 -8.2692858 + 340 0.068 0.0085222772 -8.5119564 0 -8.5242586 0 -8.5119564 + 350 0.07 0.0084709627 -8.7544078 0 -8.7666562 0 -8.7544078 + 360 0.072 0.0084194136 -8.9966403 0 -9.0088285 0 -8.9966403 + 370 0.074 0.008367653 -9.2386543 0 -9.2507761 0 -9.2386543 + 380 0.076 0.0083157046 -9.4804501 0 -9.4924997 0 -9.4804501 + 390 0.078 0.0082635925 -9.7220281 0 -9.7340001 0 -9.7220281 + 400 0.08 0.0082113412 -9.9633888 0 -9.9752784 0 -9.9633888 + 410 0.082 0.0081589747 -10.204533 0 -10.216336 0 -10.204533 + 420 0.084 0.0081065173 -10.445462 0 -10.457173 0 -10.445462 + 430 0.086 0.0080539925 -10.686176 0 -10.697793 0 -10.686176 + 440 0.088 0.0080014235 -10.926676 0 -10.938197 0 -10.926676 + 450 0.09 0.0079488329 -11.166966 0 -11.178387 0 -11.166966 + 460 0.092 0.0078962427 -11.407045 0 -11.418366 0 -11.407045 + 470 0.094 0.0078436743 -11.646917 0 -11.658136 0 -11.646917 + 480 0.096 0.0077911486 -11.886583 0 -11.8977 0 -11.886583 + 490 0.098 0.007738686 -12.126047 0 -12.137063 0 -12.126047 + 500 0.1 0.0076863062 -12.365311 0 -12.376226 0 -12.365311 +Loop time of 5.69323 on 4 procs for 500 steps with 5780 atoms + +Performance: 1.518 ns/day, 15.815 hours/ns, 87.824 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2634 | 1.2866 | 1.3017 | 1.3 | 22.60 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.17396 | 0.18913 | 0.21531 | 3.6 | 3.32 +Output | 0.020815 | 0.021116 | 0.021569 | 0.2 | 0.37 +Modify | 4.1846 | 4.1875 | 4.1896 | 0.1 | 73.55 +Other | | 0.008815 | | | 0.15 + +Nlocal: 1445 ave 1445 max 1445 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 555 ave 555 max 555 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 23120 ave 23120 max 23120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:05 diff --git a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 deleted file mode 100644 index d832b0001a..0000000000 --- a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (11 May 2018) -# fcc cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.54 -Lattice spacing in x,y,z = 3.54 3.54 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - Time spent = 0.000651121 secs - -# setting mass, mag. moments, and interactions for fcc cobalt - -mass 1 58.93 - -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 - 500 settings made for spin -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 -fix_modify 1 energy yes - -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -thermo_style custom f_1 - -variable magx equal c_out_mag[1] -variable magy equal c_out_mag[2] -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal -thermo 50 - -#compute outsp all property/atom spx spy spz sp fmx fmy fmz -#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.218 | 5.218 | 5.218 Mbytes -Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng - 0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636 - 50 0.005 0.049785486 0 0 1 -187.94112 95.094679 -2372.4636 - 100 0.01 0.049785486 0 0 1 -187.94071 81.578321 -2372.4636 - 150 0.015 0.049785486 0 0 1 -187.93912 62.802727 -2372.4636 - 200 0.02 0.049785486 0 0 1 -187.93551 43.35108 -2372.4636 - 250 0.025 0.049785486 0 0 1 -187.92942 27.749821 -2372.4636 - 300 0.03 0.049785486 0 0 1 -187.92118 19.149389 -2372.4636 - 350 0.035 0.049785486 0 0 1 -187.91199 18.453387 -2372.4636 - 400 0.04 0.049785486 0 0 1 -187.90364 24.249423 -2372.4636 - 450 0.045 0.049785486 0 0 1 -187.89806 33.548008 -2372.4636 - 500 0.05 0.049785486 0 0 1 -187.89668 42.973172 -2372.4636 - 550 0.055 0.049785486 0 0 1 -187.9 49.902539 -2372.4636 - 600 0.06 0.049785486 0 0 1 -187.90735 53.166772 -2372.4636 - 650 0.065 0.049785486 0 0 1 -187.91706 53.153416 -2372.4636 - 700 0.07 0.049785486 0 0 1 -187.92692 51.377187 -2372.4636 - 750 0.075 0.049785486 0 0 1 -187.9348 49.725449 -2372.4636 - 800 0.08 0.049785486 0 0 1 -187.93921 49.663576 -2372.4636 - 850 0.085 0.049785486 0 0 1 -187.93974 51.681567 -2372.4636 - 900 0.09 0.049785486 0 0 1 -187.937 55.166554 -2372.4636 - 950 0.095 0.049785486 0 0 1 -187.93239 58.718232 -2372.4636 - 1000 0.1 0.049785486 0 0 1 -187.92755 60.75567 -2372.4636 -Loop time of 4.1303 on 1 procs for 1000 steps with 500 atoms - -Performance: 2.092 ns/day, 11.473 hours/ns, 242.113 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.142 | 2.142 | 2.142 | 0.0 | 51.86 -Neigh | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 0.23 -Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.56 -Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 -Modify | 1.9488 | 1.9488 | 1.9488 | 0.0 | 47.18 -Other | | 0.006488 | | | 0.16 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1956 ave 1956 max 1956 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 24065 ave 24065 max 24065 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 48130 ave 48130 max 48130 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 48130 -Ave neighs/atom = 96.26 -Neighbor list builds = 6 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 deleted file mode 100644 index 358d7cfc7a..0000000000 --- a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 +++ /dev/null @@ -1,142 +0,0 @@ -LAMMPS (11 May 2018) -# fcc cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.54 -Lattice spacing in x,y,z = 3.54 3.54 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - Time spent = 0.000240088 secs - -# setting mass, mag. moments, and interactions for fcc cobalt - -mass 1 58.93 - -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 - 500 settings made for spin -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 -fix_modify 1 energy yes - -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -thermo_style custom f_1 - -variable magx equal c_out_mag[1] -variable magy equal c_out_mag[2] -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal -thermo 50 - -#compute outsp all property/atom spx spy spz sp fmx fmy fmz -#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 1000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 5.163 | 5.163 | 5.163 Mbytes -Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng - 0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636 - 50 0.005 0.049785486 0 0 1 -187.94101 95.174807 -2372.4636 - 100 0.01 0.049785486 0 0 1 -187.94029 81.854304 -2372.4636 - 150 0.015 0.049785486 0 0 1 -187.93834 63.270938 -2372.4636 - 200 0.02 0.049785486 0 0 1 -187.93446 43.867262 -2372.4636 - 250 0.025 0.049785486 0 0 1 -187.92831 28.075261 -2372.4636 - 300 0.03 0.049785486 0 0 1 -187.92031 19.046222 -2372.4636 - 350 0.035 0.049785486 0 0 1 -187.91161 17.79071 -2372.4636 - 400 0.04 0.049785486 0 0 1 -187.9039 23.079994 -2372.4636 - 450 0.045 0.049785486 0 0 1 -187.89895 32.127316 -2372.4636 - 500 0.05 0.049785486 0 0 1 -187.89801 41.709644 -2372.4636 - 550 0.055 0.049785486 0 0 1 -187.90146 49.246292 -2372.4636 - 600 0.06 0.049785486 0 0 1 -187.90859 53.465535 -2372.4636 - 650 0.065 0.049785486 0 0 1 -187.91778 54.522857 -2372.4636 - 700 0.07 0.049785486 0 0 1 -187.9269 53.635521 -2372.4636 - 750 0.075 0.049785486 0 0 1 -187.93396 52.419678 -2372.4636 - 800 0.08 0.049785486 0 0 1 -187.9376 52.176558 -2372.4636 - 850 0.085 0.049785486 0 0 1 -187.93744 53.380592 -2372.4636 - 900 0.09 0.049785486 0 0 1 -187.93412 55.551378 -2372.4636 - 950 0.095 0.049785486 0 0 1 -187.92902 57.540047 -2372.4636 - 1000 0.1 0.049785486 0 0 1 -187.92378 58.088674 -2372.4636 -Loop time of 1.71411 on 4 procs for 1000 steps with 500 atoms - -Performance: 5.041 ns/day, 4.761 hours/ns, 583.392 timesteps/s -97.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.54717 | 0.57392 | 0.58784 | 2.1 | 33.48 -Neigh | 0.0023484 | 0.0025793 | 0.0026793 | 0.3 | 0.15 -Comm | 0.058548 | 0.073335 | 0.10006 | 5.9 | 4.28 -Output | 0.00042272 | 0.00079203 | 0.0018559 | 0.0 | 0.05 -Modify | 1.0577 | 1.0611 | 1.0625 | 0.2 | 61.90 -Other | | 0.00239 | | | 0.14 - -Nlocal: 125 ave 133 max 116 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 1099 ave 1108 max 1091 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 6032.5 ave 6417 max 5489 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -FullNghs: 12065 ave 13062 max 10970 min -Histogram: 1 0 0 0 0 2 0 0 0 1 - -Total # of neighbors = 48260 -Ave neighs/atom = 96.52 -Neighbor list builds = 6 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 new file mode 100644 index 0000000000..fb95d9ab48 --- /dev/null +++ b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (30 Oct 2019) +# fcc cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.54 +Lattice spacing in x,y,z = 3.54 3.54 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00110412 secs + +# setting mass, mag. moments, and interactions for fcc cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix_modify 1 energy yes + +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +thermo_style custom f_1 + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal +thermo 50 + +# compute outsp all property/atom spx spy spz sp fmx fmy fmz +# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes +Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng + 0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129 + 50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2372.6129 + 100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2372.6129 + 150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2372.6129 + 200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2372.6129 + 250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2372.6129 + 300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2372.6129 + 350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2372.6129 + 400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2372.6129 + 450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2372.6129 + 500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2372.6129 + 550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2372.6129 + 600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2372.6129 + 650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2372.6129 + 700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2372.6129 + 750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2372.6129 + 800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2372.6129 + 850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2372.6129 + 900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2372.6129 + 950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2372.6129 + 1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2372.6129 +Loop time of 5.66302 on 1 procs for 1000 steps with 500 atoms + +Performance: 1.526 ns/day, 15.731 hours/ns, 176.584 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8546 | 2.8546 | 2.8546 | 0.0 | 50.41 +Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 0.22 +Comm | 0.041981 | 0.041981 | 0.041981 | 0.0 | 0.74 +Output | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.02 +Modify | 2.7441 | 2.7441 | 2.7441 | 0.0 | 48.46 +Other | | 0.008486 | | | 0.15 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24065 ave 24065 max 24065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 48130 ave 48130 max 48130 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 48130 +Ave neighs/atom = 96.26 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:05 diff --git a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 new file mode 100644 index 0000000000..6d8e74f37f --- /dev/null +++ b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (30 Oct 2019) +# fcc cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.54 +Lattice spacing in x,y,z = 3.54 3.54 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00073719 secs + +# setting mass, mag. moments, and interactions for fcc cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix_modify 1 energy yes + +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +thermo_style custom f_1 + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal +thermo 50 + +# compute outsp all property/atom spx spy spz sp fmx fmy fmz +# dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes +Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng + 0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129 + 50 0.005 -0.099570972 0 0 1 -188.09036 95.174807 -2372.6129 + 100 0.01 -0.099570972 0 0 1 -188.08965 81.854304 -2372.6129 + 150 0.015 -0.099570972 0 0 1 -188.0877 63.270938 -2372.6129 + 200 0.02 -0.099570972 0 0 1 -188.08381 43.867262 -2372.6129 + 250 0.025 -0.099570972 0 0 1 -188.07767 28.075261 -2372.6129 + 300 0.03 -0.099570972 0 0 1 -188.06966 19.046222 -2372.6129 + 350 0.035 -0.099570972 0 0 1 -188.06096 17.79071 -2372.6129 + 400 0.04 -0.099570972 0 0 1 -188.05326 23.079994 -2372.6129 + 450 0.045 -0.099570972 0 0 1 -188.04831 32.127316 -2372.6129 + 500 0.05 -0.099570972 0 0 1 -188.04737 41.709644 -2372.6129 + 550 0.055 -0.099570972 0 0 1 -188.05082 49.246292 -2372.6129 + 600 0.06 -0.099570972 0 0 1 -188.05795 53.465535 -2372.6129 + 650 0.065 -0.099570972 0 0 1 -188.06713 54.522857 -2372.6129 + 700 0.07 -0.099570972 0 0 1 -188.07626 53.635521 -2372.6129 + 750 0.075 -0.099570972 0 0 1 -188.08332 52.419678 -2372.6129 + 800 0.08 -0.099570972 0 0 1 -188.08696 52.176558 -2372.6129 + 850 0.085 -0.099570972 0 0 1 -188.0868 53.380592 -2372.6129 + 900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129 + 950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129 + 1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129 +Loop time of 3.36398 on 4 procs for 1000 steps with 500 atoms + +Performance: 2.568 ns/day, 9.344 hours/ns, 297.267 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.67186 | 0.78327 | 0.87877 | 8.5 | 23.28 +Neigh | 0.0027554 | 0.0033352 | 0.0038562 | 0.7 | 0.10 +Comm | 0.20661 | 0.30174 | 0.41594 | 14.1 | 8.97 +Output | 0.0007627 | 0.00084305 | 0.0010374 | 0.0 | 0.03 +Modify | 2.2674 | 2.2712 | 2.2779 | 0.3 | 67.52 +Other | | 0.003571 | | | 0.11 + +Nlocal: 125 ave 133 max 116 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 1099 ave 1108 max 1091 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 6032.5 ave 6417 max 5489 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +FullNghs: 12065 ave 13062 max 10970 min +Histogram: 1 0 0 0 0 2 0 0 0 1 + +Total # of neighbors = 48260 +Ave neighs/atom = 96.52 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index e5a49cd336..dd114202cb 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -57,4 +57,4 @@ thermo 10 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 20000 +run 1000 diff --git a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 deleted file mode 100644 index 4bb513de18..0000000000 --- a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 +++ /dev/null @@ -1,318 +0,0 @@ -LAMMPS (11 May 2018) -# hcp cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - Time spent = 0.000801802 secs - -# setting mass, mag. moments, and interactions for hcp cobalt - -mass 1 58.93 - -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 - 500 settings made for spin -velocity all create 100 4928459 rot yes dist gaussian - -#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 - - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes - -timestep 0.0001 - - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_emag temp etotal -thermo 10 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 2000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 4 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.401 | 7.401 | 7.401 Mbytes -Step Time v_magnorm v_emag Temp TotEng - 0 0 1 -187.29499 100.00543 -2375.8943 - 10 0.001 1 -187.29714 99.845593 -2375.8943 - 20 0.002 1 -187.30356 99.367234 -2375.8943 - 30 0.003 1 -187.31419 98.573996 -2375.8943 - 40 0.004 1 -187.32896 97.472027 -2375.8943 - 50 0.005 1 -187.34772 96.069944 -2375.8943 - 60 0.006 1 -187.37032 94.378764 -2375.8943 - 70 0.007 1 -187.39656 92.411827 -2375.8943 - 80 0.008 1 -187.4262 90.184697 -2375.8943 - 90 0.009 1 -187.459 87.715037 -2375.8943 - 100 0.01 1 -187.49466 85.022479 -2375.8943 - 110 0.011 1 -187.53289 82.128462 -2375.8943 - 120 0.012 1 -187.57334 79.05606 -2375.8943 - 130 0.013 1 -187.61568 75.82979 -2375.8943 - 140 0.014 1 -187.65953 72.475403 -2375.8943 - 150 0.015 1 -187.70453 69.019658 -2375.8943 - 160 0.016 1 -187.75028 65.490086 -2375.8943 - 170 0.017 1 -187.79642 61.914735 -2375.8943 - 180 0.018 1 -187.84254 58.321911 -2375.8943 - 190 0.019 1 -187.88828 54.739907 -2375.8943 - 200 0.02 1 -187.93324 51.196728 -2375.8943 - 210 0.021 1 -187.97708 47.719812 -2375.8943 - 220 0.022 1 -188.01947 44.335762 -2375.8943 - 230 0.023 1 -188.06003 41.07007 -2375.8943 - 240 0.024 1 -188.09853 37.946852 -2375.8944 - 250 0.025 1 -188.13457 34.988599 -2375.8944 - 260 0.026 1 -188.16795 32.215943 -2375.8944 - 270 0.027 1 -188.19851 29.647465 -2375.8944 - 280 0.028 1 -188.22593 27.299481 -2375.8944 - 290 0.029 1 -188.25011 25.185896 -2375.8944 - 300 0.03 1 -188.27095 23.318075 -2375.8945 - 310 0.031 1 -188.2883 21.70475 -2375.8945 - 320 0.032 1 -188.30213 20.35194 -2375.8945 - 330 0.033 1 -188.31251 19.262946 -2375.8945 - 340 0.034 1 -188.31928 18.438347 -2375.8945 - 350 0.035 1 -188.32258 17.876036 -2375.8945 - 360 0.036 1 -188.32249 17.571322 -2375.8945 - 370 0.037 1 -188.31913 17.517032 -2375.8945 - 380 0.038 1 -188.31264 17.703653 -2375.8945 - 390 0.039 1 -188.30321 18.119513 -2375.8945 - 400 0.04 1 -188.29102 18.750969 -2375.8945 - 410 0.041 1 -188.2763 19.582631 -2375.8945 - 420 0.042 1 -188.25929 20.597597 -2375.8945 - 430 0.043 1 -188.24025 21.777699 -2375.8945 - 440 0.044 1 -188.21945 23.103765 -2375.8945 - 450 0.045 1 -188.19719 24.555878 -2375.8946 - 460 0.046 1 -188.17368 26.113643 -2375.8946 - 470 0.047 1 -188.1493 27.756439 -2375.8946 - 480 0.048 1 -188.12429 29.463677 -2375.8946 - 490 0.049 1 -188.09895 31.21504 -2375.8946 - 500 0.05 1 -188.07354 32.990713 -2375.8946 - 510 0.051 1 -188.04832 34.771601 -2375.8945 - 520 0.052 1 -188.02358 36.539517 -2375.8945 - 530 0.053 1 -187.99951 38.27736 -2375.8945 - 540 0.054 1 -187.97636 39.969275 -2375.8945 - 550 0.055 1 -187.95437 41.600775 -2375.8945 - 560 0.056 1 -187.93364 43.158863 -2375.8944 - 570 0.057 1 -187.9144 44.632119 -2375.8944 - 580 0.058 1 -187.89669 46.010765 -2375.8944 - 590 0.059 1 -187.88074 47.286714 -2375.8944 - 600 0.06 1 -187.86658 48.453573 -2375.8944 - 610 0.061 1 -187.85422 49.506668 -2375.8943 - 620 0.062 1 -187.84377 50.443021 -2375.8943 - 630 0.063 1 -187.8352 51.261297 -2375.8943 - 640 0.064 1 -187.8285 51.961764 -2375.8943 - 650 0.065 1 -187.8236 52.54622 -2375.8943 - 660 0.066 1 -187.8205 53.017899 -2375.8943 - 670 0.067 1 -187.81909 53.381374 -2375.8943 - 680 0.068 1 -187.81926 53.64244 -2375.8943 - 690 0.069 1 -187.82092 53.807997 -2375.8943 - 700 0.07 1 -187.82391 53.885909 -2375.8943 - 710 0.071 1 -187.82814 53.884865 -2375.8943 - 720 0.072 1 -187.83339 53.814238 -2375.8943 - 730 0.073 1 -187.83952 53.68392 -2375.8943 - 740 0.074 1 -187.84635 53.504185 -2375.8943 - 750 0.075 1 -187.85375 53.285525 -2375.8943 - 760 0.076 1 -187.86153 53.038494 -2375.8943 - 770 0.077 1 -187.86952 52.773567 -2375.8943 - 780 0.078 1 -187.87758 52.500994 -2375.8943 - 790 0.079 1 -187.88549 52.230655 -2375.8943 - 800 0.08 1 -187.89313 51.971933 -2375.8943 - 810 0.081 1 -187.90035 51.733593 -2375.8943 - 820 0.082 1 -187.90702 51.523671 -2375.8943 - 830 0.083 1 -187.91302 51.349376 -2375.8943 - 840 0.084 1 -187.91824 51.217006 -2375.8943 - 850 0.085 1 -187.9226 51.131875 -2375.8943 - 860 0.086 1 -187.92602 51.098259 -2375.8943 - 870 0.087 1 -187.92844 51.119356 -2375.8943 - 880 0.088 1 -187.92979 51.197261 -2375.8943 - 890 0.089 1 -187.93011 51.332955 -2375.8943 - 900 0.09 1 -187.92937 51.526314 -2375.8943 - 910 0.091 1 -187.92757 51.77613 -2375.8943 - 920 0.092 1 -187.92475 52.080145 -2375.8943 - 930 0.093 1 -187.92096 52.435106 -2375.8943 - 940 0.094 1 -187.91624 52.836825 -2375.8943 - 950 0.095 1 -187.91068 53.280251 -2375.8943 - 960 0.096 1 -187.90435 53.759559 -2375.8943 - 970 0.097 1 -187.89734 54.268246 -2375.8943 - 980 0.098 1 -187.88981 54.799223 -2375.8943 - 990 0.099 1 -187.88185 55.344928 -2375.8943 - 1000 0.1 1 -187.87357 55.897438 -2375.8943 - 1010 0.101 1 -187.86511 56.448585 -2375.8943 - 1020 0.102 1 -187.8566 56.990069 -2375.8943 - 1030 0.103 1 -187.84817 57.513575 -2375.8943 - 1040 0.104 1 -187.83995 58.010887 -2375.8943 - 1050 0.105 1 -187.83208 58.474004 -2375.8943 - 1060 0.106 1 -187.8247 58.89524 -2375.8943 - 1070 0.107 1 -187.81789 59.267328 -2375.8943 - 1080 0.108 1 -187.81177 59.583518 -2375.8943 - 1090 0.109 1 -187.80646 59.837665 -2375.8943 - 1100 0.11 1 -187.80204 60.024306 -2375.8943 - 1110 0.111 1 -187.79861 60.138734 -2375.8943 - 1120 0.112 1 -187.79625 60.177056 -2375.8943 - 1130 0.113 1 -187.79497 60.136244 -2375.8943 - 1140 0.114 1 -187.79485 60.014176 -2375.8943 - 1150 0.115 1 -187.7959 59.809665 -2375.8943 - 1160 0.116 1 -187.79811 59.52248 -2375.8943 - 1170 0.117 1 -187.80157 59.153353 -2375.8943 - 1180 0.118 1 -187.80618 58.703971 -2375.8943 - 1190 0.119 1 -187.81193 58.176956 -2375.8943 - 1200 0.12 1 -187.81879 57.575849 -2375.8943 - 1210 0.121 1 -187.82668 56.905072 -2375.8943 - 1220 0.122 1 -187.83554 56.169878 -2375.8943 - 1230 0.123 1 -187.84528 55.376297 -2375.8943 - 1240 0.124 1 -187.85581 54.53107 -2375.8943 - 1250 0.125 1 -187.86702 53.641573 -2375.8943 - 1260 0.126 1 -187.8788 52.715739 -2375.8943 - 1270 0.127 1 -187.89103 51.761969 -2375.8943 - 1280 0.128 1 -187.90358 50.789036 -2375.8943 - 1290 0.129 1 -187.91632 49.805988 -2375.8943 - 1300 0.13 1 -187.92911 48.822045 -2375.8943 - 1310 0.131 1 -187.94182 47.846491 -2375.8943 - 1320 0.132 1 -187.95428 46.888574 -2375.8943 - 1330 0.133 1 -187.96643 45.957394 -2375.8943 - 1340 0.134 1 -187.9781 45.061794 -2375.8943 - 1350 0.135 1 -187.9892 44.210263 -2375.8943 - 1360 0.136 1 -187.99955 43.410832 -2375.8943 - 1370 0.137 1 -188.00907 42.670979 -2375.8943 - 1380 0.138 1 -188.01767 41.997547 -2375.8943 - 1390 0.139 1 -188.02525 41.396655 -2375.8943 - 1400 0.14 1 -188.03177 40.873631 -2375.8944 - 1410 0.141 1 -188.03711 40.432952 -2375.8944 - 1420 0.142 1 -188.04124 40.078172 -2375.8944 - 1430 0.143 1 -188.04413 39.811902 -2375.8944 - 1440 0.144 1 -188.04575 39.635775 -2375.8944 - 1450 0.145 1 -188.04607 39.550435 -2375.8943 - 1460 0.146 1 -188.04515 39.555512 -2375.8943 - 1470 0.147 1 -188.04298 39.649651 -2375.8943 - 1480 0.148 1 -188.03961 39.830523 -2375.8943 - 1490 0.149 1 -188.03508 40.094865 -2375.8943 - 1500 0.15 1 -188.02944 40.438519 -2375.8943 - 1510 0.151 1 -188.02275 40.856491 -2375.8943 - 1520 0.152 1 -188.01515 41.343019 -2375.8943 - 1530 0.153 1 -188.00671 41.891643 -2375.8943 - 1540 0.154 1 -187.99753 42.495295 -2375.8943 - 1550 0.155 1 -187.98772 43.14639 -2375.8943 - 1560 0.156 1 -187.9774 43.836918 -2375.8943 - 1570 0.157 1 -187.9667 44.558553 -2375.8943 - 1580 0.158 1 -187.95576 45.302751 -2375.8943 - 1590 0.159 1 -187.94466 46.060862 -2375.8943 - 1600 0.16 1 -187.93356 46.824226 -2375.8943 - 1610 0.161 1 -187.92257 47.584289 -2375.8943 - 1620 0.162 1 -187.91183 48.332703 -2375.8943 - 1630 0.163 1 -187.90145 49.061422 -2375.8943 - 1640 0.164 1 -187.89155 49.762798 -2375.8943 - 1650 0.165 1 -187.88222 50.429671 -2375.8943 - 1660 0.166 1 -187.87357 51.055445 -2375.8943 - 1670 0.167 1 -187.86569 51.634167 -2375.8943 - 1680 0.168 1 -187.85864 52.160588 -2375.8943 - 1690 0.169 1 -187.85249 52.630219 -2375.8943 - 1700 0.17 1 -187.8473 53.039377 -2375.8943 - 1710 0.171 1 -187.84311 53.385221 -2375.8943 - 1720 0.172 1 -187.83994 53.665778 -2375.8943 - 1730 0.173 1 -187.83781 53.879954 -2375.8943 - 1740 0.174 1 -187.83671 54.027539 -2375.8943 - 1750 0.175 1 -187.83663 54.109201 -2375.8943 - 1760 0.176 1 -187.83753 54.126472 -2375.8943 - 1770 0.177 1 -187.83941 54.081708 -2375.8943 - 1780 0.178 1 -187.8422 53.97806 -2375.8943 - 1790 0.179 1 -187.84584 53.819424 -2375.8943 - 1800 0.18 1 -187.85025 53.610389 -2375.8943 - 1810 0.181 1 -187.85535 53.356163 -2375.8943 - 1820 0.182 1 -187.86105 53.06251 -2375.8943 - 1830 0.183 1 -187.86723 52.735671 -2375.8943 - 1840 0.184 1 -187.87384 52.382262 -2375.8943 - 1850 0.185 1 -187.88075 52.009201 -2375.8943 - 1860 0.186 1 -187.88784 51.623613 -2375.8943 - 1870 0.187 1 -187.89501 51.232726 -2375.8943 - 1880 0.188 1 -187.90214 50.843782 -2375.8943 - 1890 0.189 1 -187.90912 50.463929 -2375.8943 - 1900 0.19 1 -187.91585 50.100133 -2375.8943 - 1910 0.191 1 -187.92222 49.759075 -2375.8943 - 1920 0.192 1 -187.92814 49.447064 -2375.8943 - 1930 0.193 1 -187.93351 49.169949 -2375.8943 - 1940 0.194 1 -187.93826 48.933036 -2375.8943 - 1950 0.195 1 -187.94232 48.741013 -2375.8943 - 1960 0.196 1 -187.94561 48.597888 -2375.8943 - 1970 0.197 1 -187.94809 48.506926 -2375.8943 - 1980 0.198 1 -187.94972 48.470605 -2375.8943 - 1990 0.199 1 -187.95047 48.490576 -2375.8943 - 2000 0.2 1 -187.95033 48.567643 -2375.8943 -Loop time of 10.5391 on 1 procs for 2000 steps with 500 atoms - -Performance: 1.640 ns/day, 14.638 hours/ns, 189.770 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.9958 | 4.9958 | 4.9958 | 0.0 | 47.40 -Neigh | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.20 -Comm | 0.05899 | 0.05899 | 0.05899 | 0.0 | 0.56 -Output | 1.1598 | 1.1598 | 1.1598 | 0.0 | 11.00 -Modify | 4.2885 | 4.2885 | 4.2885 | 0.0 | 40.69 -Other | | 0.01522 | | | 0.14 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2444 ave 2444 max 2444 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 27041 ave 27041 max 27041 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 54082 ave 54082 max 54082 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 54082 -Ave neighs/atom = 108.164 -Neighbor list builds = 12 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:10 diff --git a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 deleted file mode 100644 index 4e7e6b1b97..0000000000 --- a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 +++ /dev/null @@ -1,318 +0,0 @@ -LAMMPS (11 May 2018) -# hcp cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice hcp 2.5071 -Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - Time spent = 0.000241518 secs - -# setting mass, mag. moments, and interactions for hcp cobalt - -mass 1 58.93 - -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 - 500 settings made for spin -velocity all create 100 4928459 rot yes dist gaussian - -#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 - - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes - -timestep 0.0001 - - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_emag temp etotal -thermo 10 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 2000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.59954 - ghost atom cutoff = 6.59954 - binsize = 3.29977, bins = 4 7 7 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.314 | 7.314 Mbytes -Step Time v_magnorm v_emag Temp TotEng - 0 0 1 -187.29499 100.00543 -2375.8943 - 10 0.001 1 -187.29721 99.841045 -2375.8943 - 20 0.002 1 -187.30385 99.349208 -2375.8943 - 30 0.003 1 -187.31485 98.533905 -2375.8943 - 40 0.004 1 -187.33011 97.401749 -2375.8943 - 50 0.005 1 -187.34949 95.961938 -2375.8943 - 60 0.006 1 -187.37283 94.22618 -2375.8943 - 70 0.007 1 -187.39992 92.208606 -2375.8943 - 80 0.008 1 -187.43051 89.92566 -2375.8943 - 90 0.009 1 -187.46434 87.39597 -2375.8943 - 100 0.01 1 -187.5011 84.640195 -2375.8943 - 110 0.011 1 -187.54047 81.680862 -2375.8943 - 120 0.012 1 -187.5821 78.542172 -2375.8943 - 130 0.013 1 -187.62564 75.249797 -2375.8943 - 140 0.014 1 -187.67069 71.830656 -2375.8943 - 150 0.015 1 -187.71686 68.312673 -2375.8943 - 160 0.016 1 -187.76377 64.724523 -2375.8943 - 170 0.017 1 -187.81099 61.095365 -2375.8943 - 180 0.018 1 -187.85814 57.454566 -2375.8943 - 190 0.019 1 -187.90481 53.831412 -2375.8943 - 200 0.02 1 -187.95061 50.254822 -2375.8943 - 210 0.021 1 -187.99517 46.753056 -2375.8943 - 220 0.022 1 -188.03812 43.353428 -2375.8943 - 230 0.023 1 -188.07913 40.082023 -2375.8943 - 240 0.024 1 -188.11787 36.963429 -2375.8943 - 250 0.025 1 -188.15409 34.020481 -2375.8943 - 260 0.026 1 -188.1875 31.27403 -2375.8943 - 270 0.027 1 -188.21782 28.74271 -2375.8943 - 280 0.028 1 -188.2449 26.44276 -2375.8943 - 290 0.029 1 -188.26857 24.387875 -2375.8943 - 300 0.03 1 -188.28877 22.589076 -2375.8944 - 310 0.031 1 -188.30529 21.054615 -2375.8944 - 320 0.032 1 -188.31814 19.789913 -2375.8944 - 330 0.033 1 -188.3273 18.797563 -2375.8944 - 340 0.034 1 -188.33284 18.077336 -2375.8944 - 350 0.035 1 -188.33478 17.626237 -2375.8945 - 360 0.036 1 -188.33319 17.438611 -2375.8945 - 370 0.037 1 -188.32824 17.506247 -2375.8945 - 380 0.038 1 -188.32007 17.818564 -2375.8945 - 390 0.039 1 -188.30888 18.362769 -2375.8945 - 400 0.04 1 -188.2949 19.124086 -2375.8945 - 410 0.041 1 -188.27837 20.085983 -2375.8945 - 420 0.042 1 -188.25957 21.230423 -2375.8945 - 430 0.043 1 -188.23868 22.538112 -2375.8945 - 440 0.044 1 -188.21604 23.988778 -2375.8945 - 450 0.045 1 -188.19195 25.561447 -2375.8945 - 460 0.046 1 -188.16672 27.234703 -2375.8945 - 470 0.047 1 -188.14064 28.986964 -2375.8946 - 480 0.048 1 -188.11402 30.796738 -2375.8946 - 490 0.049 1 -188.08713 32.642869 -2375.8945 - 500 0.05 1 -188.06032 34.504776 -2375.8945 - 510 0.051 1 -188.03383 36.362662 -2375.8945 - 520 0.052 1 -188.00793 38.197721 -2375.8945 - 530 0.053 1 -187.98284 39.992314 -2375.8945 - 540 0.054 1 -187.95884 41.730127 -2375.8945 - 550 0.055 1 -187.93612 43.396298 -2375.8945 - 560 0.056 1 -187.91489 44.97754 -2375.8945 - 570 0.057 1 -187.89524 46.462224 -2375.8945 - 580 0.058 1 -187.87735 47.840443 -2375.8945 - 590 0.059 1 -187.8613 49.104064 -2375.8945 - 600 0.06 1 -187.84719 50.246744 -2375.8945 - 610 0.061 1 -187.83509 51.26393 -2375.8944 - 620 0.062 1 -187.82506 52.152839 -2375.8944 - 630 0.063 1 -187.81706 52.912413 -2375.8944 - 640 0.064 1 -187.81109 53.543272 -2375.8944 - 650 0.065 1 -187.80708 54.047636 -2375.8944 - 660 0.066 1 -187.80499 54.429234 -2375.8944 - 670 0.067 1 -187.8047 54.693202 -2375.8944 - 680 0.068 1 -187.80613 54.845965 -2375.8944 - 690 0.069 1 -187.80914 54.895106 -2375.8944 - 700 0.07 1 -187.81356 54.849238 -2375.8944 - 710 0.071 1 -187.81923 54.71786 -2375.8943 - 720 0.072 1 -187.82608 54.511181 -2375.8943 - 730 0.073 1 -187.83388 54.239987 -2375.8943 - 740 0.074 1 -187.84244 53.91548 -2375.8943 - 750 0.075 1 -187.85158 53.549112 -2375.8943 - 760 0.076 1 -187.86112 53.152433 -2375.8943 - 770 0.077 1 -187.87086 52.736925 -2375.8943 - 780 0.078 1 -187.88063 52.313858 -2375.8943 - 790 0.079 1 -187.89026 51.894138 -2375.8943 - 800 0.08 1 -187.89958 51.488169 -2375.8943 - 810 0.081 1 -187.90842 51.105725 -2375.8943 - 820 0.082 1 -187.91663 50.755829 -2375.8943 - 830 0.083 1 -187.92411 50.446651 -2375.8943 - 840 0.084 1 -187.93071 50.185404 -2375.8943 - 850 0.085 1 -187.93637 49.978262 -2375.8943 - 860 0.086 1 -187.94099 49.830307 -2375.8943 - 870 0.087 1 -187.9445 49.745473 -2375.8943 - 880 0.088 1 -187.94685 49.726517 -2375.8943 - 890 0.089 1 -187.94802 49.774999 -2375.8943 - 900 0.09 1 -187.94799 49.891282 -2375.8943 - 910 0.091 1 -187.94678 50.074549 -2375.8943 - 920 0.092 1 -187.94441 50.322833 -2375.8943 - 930 0.093 1 -187.94093 50.633063 -2375.8943 - 940 0.094 1 -187.93639 51.001126 -2375.8943 - 950 0.095 1 -187.93089 51.421938 -2375.8943 - 960 0.096 1 -187.9245 51.889531 -2375.8943 - 970 0.097 1 -187.91733 52.397148 -2375.8943 - 980 0.098 1 -187.9095 52.937345 -2375.8943 - 990 0.099 1 -187.90113 53.502108 -2375.8943 - 1000 0.1 1 -187.89236 54.082966 -2375.8943 - 1010 0.101 1 -187.88332 54.671115 -2375.8943 - 1020 0.102 1 -187.87415 55.257545 -2375.8943 - 1030 0.103 1 -187.86501 55.833162 -2375.8943 - 1040 0.104 1 -187.85602 56.388915 -2375.8943 - 1050 0.105 1 -187.84734 56.915918 -2375.8943 - 1060 0.106 1 -187.83909 57.405575 -2375.8943 - 1070 0.107 1 -187.83143 57.849686 -2375.8943 - 1080 0.108 1 -187.82446 58.240564 -2375.8943 - 1090 0.109 1 -187.8183 58.571132 -2375.8943 - 1100 0.11 1 -187.81306 58.835016 -2375.8943 - 1110 0.111 1 -187.80883 59.026633 -2375.8943 - 1120 0.112 1 -187.8057 59.141258 -2375.8943 - 1130 0.113 1 -187.80372 59.17509 -2375.8943 - 1140 0.114 1 -187.80295 59.125305 -2375.8943 - 1150 0.115 1 -187.80341 58.990092 -2375.8943 - 1160 0.116 1 -187.80515 58.76868 -2375.8943 - 1170 0.117 1 -187.80814 58.461352 -2375.8943 - 1180 0.118 1 -187.81244 58.069457 -2375.8943 - 1190 0.119 1 -187.81794 57.595377 -2375.8944 - 1200 0.12 1 -187.82458 57.042514 -2375.8944 - 1210 0.121 1 -187.83233 56.415256 -2375.8944 - 1220 0.122 1 -187.84112 55.718931 -2375.8944 - 1230 0.123 1 -187.85086 54.959744 -2375.8944 - 1240 0.124 1 -187.86145 54.144707 -2375.8944 - 1250 0.125 1 -187.87277 53.281562 -2375.8944 - 1260 0.126 1 -187.88471 52.378686 -2375.8944 - 1270 0.127 1 -187.89713 51.445 -2375.8944 - 1280 0.128 1 -187.9099 50.489858 -2375.8944 - 1290 0.129 1 -187.92288 49.522943 -2375.8944 - 1300 0.13 1 -187.93591 48.554147 -2375.8944 - 1310 0.131 1 -187.94886 47.593456 -2375.8944 - 1320 0.132 1 -187.96157 46.650829 -2375.8944 - 1330 0.133 1 -187.97391 45.736073 -2375.8944 - 1340 0.134 1 -187.98573 44.858733 -2375.8944 - 1350 0.135 1 -187.99691 44.027964 -2375.8944 - 1360 0.136 1 -188.00731 43.252426 -2375.8944 - 1370 0.137 1 -188.01678 42.540178 -2375.8943 - 1380 0.138 1 -188.02529 41.898568 -2375.8943 - 1390 0.139 1 -188.0327 41.334152 -2375.8943 - 1400 0.14 1 -188.03894 40.852606 -2375.8943 - 1410 0.141 1 -188.04396 40.45866 -2375.8944 - 1420 0.142 1 -188.04768 40.156041 -2375.8944 - 1430 0.143 1 -188.05007 39.947416 -2375.8944 - 1440 0.144 1 -188.05107 39.834367 -2375.8944 - 1450 0.145 1 -188.0507 39.817378 -2375.8944 - 1460 0.146 1 -188.04898 39.895828 -2375.8944 - 1470 0.147 1 -188.04595 40.068005 -2375.8945 - 1480 0.148 1 -188.04164 40.331129 -2375.8945 - 1490 0.149 1 -188.03603 40.681394 -2375.8945 - 1500 0.15 1 -188.02929 41.114003 -2375.8945 - 1510 0.151 1 -188.02148 41.623259 -2375.8945 - 1520 0.152 1 -188.0127 42.20263 -2375.8945 - 1530 0.153 1 -188.00302 42.844846 -2375.8945 - 1540 0.154 1 -187.99255 43.541977 -2375.8945 - 1550 0.155 1 -187.98148 44.285554 -2375.8945 - 1560 0.156 1 -187.96989 45.066666 -2375.8945 - 1570 0.157 1 -187.95793 45.876084 -2375.8945 - 1580 0.158 1 -187.94574 46.704378 -2375.8945 - 1590 0.159 1 -187.93346 47.542032 -2375.8945 - 1600 0.16 1 -187.92122 48.379564 -2375.8945 - 1610 0.161 1 -187.90916 49.207642 -2375.8945 - 1620 0.162 1 -187.89742 50.0172 -2375.8945 - 1630 0.163 1 -187.88613 50.799541 -2375.8945 - 1640 0.164 1 -187.87536 51.546446 -2375.8944 - 1650 0.165 1 -187.86531 52.250265 -2375.8944 - 1660 0.166 1 -187.85604 52.904001 -2375.8944 - 1670 0.167 1 -187.84765 53.501394 -2375.8944 - 1680 0.168 1 -187.84021 54.036987 -2375.8944 - 1690 0.169 1 -187.83379 54.506178 -2375.8944 - 1700 0.17 1 -187.82846 54.905273 -2375.8944 - 1710 0.171 1 -187.82424 55.231514 -2375.8944 - 1720 0.172 1 -187.82117 55.483104 -2375.8944 - 1730 0.173 1 -187.81922 55.659221 -2375.8944 - 1740 0.174 1 -187.81843 55.760007 -2375.8944 - 1750 0.175 1 -187.81881 55.786556 -2375.8944 - 1760 0.176 1 -187.82029 55.740888 -2375.8944 - 1770 0.177 1 -187.82284 55.625916 -2375.8944 - 1780 0.178 1 -187.82639 55.445397 -2375.8944 - 1790 0.179 1 -187.83088 55.203871 -2375.8944 - 1800 0.18 1 -187.83623 54.906597 -2375.8944 - 1810 0.181 1 -187.84235 54.559471 -2375.8944 - 1820 0.182 1 -187.84913 54.168949 -2375.8944 - 1830 0.183 1 -187.85646 53.741952 -2375.8943 - 1840 0.184 1 -187.86424 53.28578 -2375.8943 - 1850 0.185 1 -187.87239 52.807988 -2375.8943 - 1860 0.186 1 -187.88077 52.3163 -2375.8943 - 1870 0.187 1 -187.88925 51.81851 -2375.8943 - 1880 0.188 1 -187.89772 51.322368 -2375.8943 - 1890 0.189 1 -187.90605 50.835483 -2375.8943 - 1900 0.19 1 -187.91415 50.365218 -2375.8943 - 1910 0.191 1 -187.92189 49.9186 -2375.8943 - 1920 0.192 1 -187.92917 49.502222 -2375.8943 - 1930 0.193 1 -187.93591 49.122167 -2375.8943 - 1940 0.194 1 -187.94198 48.783928 -2375.8943 - 1950 0.195 1 -187.94737 48.492348 -2375.8943 - 1960 0.196 1 -187.95199 48.25154 -2375.8943 - 1970 0.197 1 -187.95576 48.064862 -2375.8943 - 1980 0.198 1 -187.95866 47.934875 -2375.8943 - 1990 0.199 1 -187.96065 47.863314 -2375.8943 - 2000 0.2 1 -187.96171 47.851079 -2375.8943 -Loop time of 4.40076 on 4 procs for 2000 steps with 500 atoms - -Performance: 3.927 ns/day, 6.112 hours/ns, 454.467 timesteps/s -96.2% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.2934 | 1.3683 | 1.432 | 4.2 | 31.09 -Neigh | 0.005039 | 0.0053418 | 0.0054908 | 0.2 | 0.12 -Comm | 0.12642 | 0.1922 | 0.26891 | 11.6 | 4.37 -Output | 0.39256 | 0.40875 | 0.43431 | 2.5 | 9.29 -Modify | 2.395 | 2.4202 | 2.4352 | 1.0 | 54.99 -Other | | 0.006007 | | | 0.14 - -Nlocal: 125 ave 130 max 122 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Nghost: 1324 ave 1330 max 1316 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Neighs: 6747 ave 6959 max 6652 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -FullNghs: 13494 ave 14060 max 13186 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 53976 -Ave neighs/atom = 107.952 -Neighbor list builds = 12 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 new file mode 100644 index 0000000000..c534241f34 --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 @@ -0,0 +1,219 @@ +LAMMPS (30 Oct 2019) +# hcp cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000491858 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random +#set group all spin 1.72 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 +#fix 2 all langevin/spin 0.0 0.0 21 +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice moving + +timestep 0.0001 + + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp press etotal +thermo 10 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes +Step Time v_magnorm v_emag Temp Press TotEng + 0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478 + 10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2191.5266 + 20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2192.6673 + 30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2193.7707 + 40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2194.8376 + 50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2195.8697 + 60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2196.8696 + 70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2197.8404 + 80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2198.7846 + 90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2199.7028 + 100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2200.5936 + 110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2201.4546 + 120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2202.2836 + 130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2203.08 + 140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2203.8457 + 150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2204.5843 + 160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2205.3015 + 170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2206.0035 + 180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2206.6955 + 190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2207.3807 + 200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2208.0582 + 210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2208.7235 + 220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2209.3704 + 230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2209.9931 + 240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2210.5885 + 250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2211.1572 + 260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2211.7031 + 270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2212.2321 + 280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2212.7508 + 290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2213.2644 + 300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2213.7764 + 310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2214.2875 + 320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2214.7966 + 330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2215.3011 + 340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2215.7983 + 350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2216.286 + 360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2216.763 + 370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2217.2292 + 380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2217.6857 + 390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2218.1336 + 400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2218.5743 + 410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2219.0083 + 420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2219.4355 + 430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2219.8551 + 440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2220.266 + 450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2220.6671 + 460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2221.0575 + 470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2221.4371 + 480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2221.8064 + 490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2222.1664 + 500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2222.5187 + 510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2222.8652 + 520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2223.2075 + 530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2223.5467 + 540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2223.8833 + 550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2224.2166 + 560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2224.5456 + 570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2224.8688 + 580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2225.1846 + 590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2225.492 + 600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2225.7906 + 610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2226.0806 + 620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2226.3626 + 630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2226.6376 + 640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2226.9064 + 650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2227.1692 + 660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2227.4258 + 670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2227.6754 + 680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2227.9175 + 690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2228.1522 + 700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2228.3797 + 710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2228.6011 + 720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2228.8175 + 730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2229.0301 + 740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2229.2396 + 750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2229.4468 + 760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2229.6522 + 770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2229.8564 + 780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2230.06 + 790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2230.2638 + 800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2230.4682 + 810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2230.6737 + 820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2230.8804 + 830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2231.0884 + 840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2231.2974 + 850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2231.5072 + 860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2231.7177 + 870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2231.9286 + 880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2232.1393 + 890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2232.3495 + 900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2232.5582 + 910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2232.7645 + 920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2232.9672 + 930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2233.1648 + 940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2233.3559 + 950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2233.5392 + 960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2233.7136 + 970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2233.8785 + 980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2234.0336 + 990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2234.1794 + 1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2234.3168 +Loop time of 5.86376 on 1 procs for 1000 steps with 500 atoms + +Performance: 1.473 ns/day, 16.288 hours/ns, 170.539 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.9866 | 2.9866 | 2.9866 | 0.0 | 50.93 +Neigh | 0.016013 | 0.016013 | 0.016013 | 0.0 | 0.27 +Comm | 0.046018 | 0.046018 | 0.046018 | 0.0 | 0.78 +Output | 0.011075 | 0.011075 | 0.011075 | 0.0 | 0.19 +Modify | 2.7957 | 2.7957 | 2.7957 | 0.0 | 47.68 +Other | | 0.008332 | | | 0.14 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2442 ave 2442 max 2442 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27581 ave 27581 max 27581 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 55162 ave 55162 max 55162 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 55162 +Ave neighs/atom = 110.324 +Neighbor list builds = 7 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:05 diff --git a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 new file mode 100644 index 0000000000..21adab3f19 --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 @@ -0,0 +1,219 @@ +LAMMPS (30 Oct 2019) +# hcp cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.000671148 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random +#set group all spin 1.72 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 +#fix 2 all langevin/spin 0.0 0.0 21 +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice moving + +timestep 0.0001 + + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp press etotal +thermo 10 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes +Step Time v_magnorm v_emag Temp Press TotEng + 0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478 + 10 0.001 0.074494512 -6.2728301 99.980769 -1570.0726 -2191.5261 + 20 0.002 0.072367013 -7.4259977 99.847801 -2531.5119 -2192.6655 + 30 0.003 0.070129365 -8.566306 99.586282 -3438.1309 -2193.7672 + 40 0.004 0.067761178 -9.6929189 99.171132 -4291.017 -2194.8323 + 50 0.005 0.065270916 -10.8048 98.575397 -5091.9111 -2195.8628 + 60 0.006 0.062690557 -11.900573 97.773618 -5843.4528 -2196.8612 + 70 0.007 0.060064592 -12.978381 96.745047 -6548.726 -2197.8306 + 80 0.008 0.05743694 -14.035923 95.476292 -7210.2954 -2198.773 + 90 0.009 0.054839883 -15.07074 93.963026 -7829.4252 -2199.689 + 100 0.01 0.052288504 -16.08066 92.210482 -8405.9983 -2200.5773 + 110 0.011 0.049782155 -17.064251 90.232741 -8939.3051 -2201.4357 + 120 0.012 0.047311759 -18.021135 88.051042 -9429.1353 -2202.2626 + 130 0.013 0.044869196 -18.952065 85.691573 -9876.5628 -2203.0575 + 140 0.014 0.042453961 -19.858739 83.18315 -10284.249 -2203.8215 + 150 0.015 0.040074171 -20.743348 80.555177 -10656.417 -2204.5569 + 160 0.016 0.037742459 -21.608 77.836156 -10998.818 -2205.2677 + 170 0.017 0.035470168 -22.454209 75.052994 -11318.525 -2205.9587 + 180 0.018 0.033263447 -23.282658 72.231211 -11623.118 -2206.6354 + 190 0.019 0.031122821 -24.093311 69.395936 -11919.248 -2207.3023 + 200 0.02 0.029045634 -24.88579 66.573223 -12211.306 -2207.9613 + 210 0.021 0.027029857 -25.659817 63.791041 -12500.812 -2208.6115 + 220 0.022 0.025077742 -26.415541 61.079413 -12787.018 -2209.2498 + 230 0.023 0.023198048 -27.153652 58.469604 -13068.277 -2209.8722 + 240 0.024 0.02140599 -27.875313 55.992687 -13343.621 -2210.4756 + 250 0.025 0.019720922 -28.581973 53.678031 -13613.86 -2211.0588 + 260 0.026 0.018162738 -29.275283 51.552191 -13882.15 -2211.6232 + 270 0.027 0.016748514 -29.956802 49.638467 -14153.137 -2212.1718 + 280 0.028 0.01549075 -30.628043 47.957071 -14432.246 -2212.7087 + 290 0.029 0.014397611 -31.290177 46.525552 -14724.005 -2213.2371 + 300 0.03 0.013474315 -31.943984 45.359085 -15031.315 -2213.759 + 310 0.031 0.012723957 -32.589853 44.47023 -15355.595 -2214.275 + 320 0.032 0.012146358 -33.227585 43.868153 -15696.845 -2214.7851 + 330 0.033 0.011734827 -33.856656 43.557623 -16054.887 -2215.289 + 340 0.034 0.011472508 -34.476313 43.538346 -16429.77 -2215.7871 + 350 0.035 0.011330772 -35.085716 43.805034 -16821.627 -2216.2802 + 360 0.036 0.011271169 -35.684147 44.348312 -17230.21 -2216.7687 + 370 0.037 0.01125027 -36.271215 45.156046 -17654.485 -2217.2524 + 380 0.038 0.011225354 -36.847053 46.214576 -18092.623 -2217.7301 + 390 0.039 0.011159026 -37.412284 47.509345 -18542.156 -2218.2003 + 400 0.04 0.011022073 -37.967916 49.024843 -19000.554 -2218.6614 + 410 0.041 0.01079477 -38.515123 50.744046 -19465.713 -2219.1128 + 420 0.042 0.010467095 -39.054921 52.647653 -19935.873 -2219.5544 + 430 0.043 0.010038219 -39.588034 54.713405 -20409.666 -2219.9869 + 440 0.044 0.0095155267 -40.114703 56.915658 -20885.556 -2220.4109 + 450 0.045 0.0089134996 -40.634722 59.225397 -21361.621 -2220.8268 + 460 0.046 0.0082528918 -41.147681 61.610799 -21835.762 -2221.2347 + 470 0.047 0.0075606723 -41.653088 64.038349 -22305.687 -2221.6343 + 480 0.048 0.0068707613 -42.150486 66.474377 -22768.948 -2222.0253 + 490 0.049 0.0062249854 -42.639704 68.886721 -23223.418 -2222.4076 + 500 0.05 0.0056723593 -43.120772 71.24617 -23667.077 -2222.7814 + 510 0.051 0.00526312 -43.59404 73.527392 -24098.459 -2223.147 + 520 0.052 0.0050342241 -44.059917 75.709206 -24516.163 -2223.5051 + 530 0.053 0.0049906301 -44.518898 77.774314 -24919.192 -2223.8564 + 540 0.054 0.0050976586 -44.971364 79.708763 -25306.611 -2224.2014 + 550 0.055 0.0052941974 -45.417577 81.501347 -25677.67 -2224.5405 + 560 0.056 0.0055157717 -45.857628 83.143173 -26031.673 -2224.8736 + 570 0.057 0.0057113414 -46.291426 84.627457 -26367.904 -2225.2003 + 580 0.058 0.0058493207 -46.718709 85.949497 -26685.6 -2225.52 + 590 0.059 0.0059162201 -47.139052 87.10679 -26984.124 -2225.8316 + 600 0.06 0.0059118584 -47.551892 88.099176 -27263.145 -2226.1347 + 610 0.061 0.005843747 -47.956571 88.928929 -27522.773 -2226.4287 + 620 0.062 0.0057222223 -48.352422 89.600763 -27763.549 -2226.7139 + 630 0.063 0.0055570967 -48.738876 90.12173 -27986.321 -2226.9905 + 640 0.064 0.0053558993 -49.115723 90.501081 -28192.238 -2227.2593 + 650 0.065 0.0051233209 -49.483122 90.750056 -28382.3 -2227.5205 + 660 0.066 0.0048614512 -49.841791 90.881635 -28557.623 -2227.7746 + 670 0.067 0.0045706003 -50.192974 90.910245 -28719.422 -2228.0219 + 680 0.068 0.0042506564 -50.538196 90.851397 -28868.809 -2228.2627 + 690 0.069 0.0039028575 -50.879364 90.721317 -29007.619 -2228.4973 + 700 0.07 0.0035319814 -51.218193 90.536521 -29137.623 -2228.7265 + 710 0.071 0.0031491486 -51.556251 90.313501 -29261.193 -2228.9511 + 720 0.072 0.0027758205 -51.894643 90.068503 -29380.924 -2229.1724 + 730 0.073 0.002449449 -52.233987 89.817462 -29499.606 -2229.3917 + 740 0.074 0.0022276613 -52.574465 89.57612 -29620.196 -2229.6103 + 750 0.075 0.0021767124 -52.915641 89.360246 -29744.882 -2229.829 + 760 0.076 0.0023310362 -53.256843 89.185838 -29875.573 -2230.0485 + 770 0.077 0.0026637349 -53.597197 89.069228 -30013.477 -2230.2685 + 780 0.078 0.0031129938 -53.93565 89.026943 -30158.812 -2230.4882 + 790 0.079 0.0036204667 -54.271339 89.075322 -30311.602 -2230.7066 + 800 0.08 0.0041448552 -54.603455 89.229912 -30471.244 -2230.9226 + 810 0.081 0.0046613106 -54.931421 89.504766 -30636.938 -2231.1352 + 820 0.082 0.0051580947 -55.255056 89.911726 -30808.087 -2231.3434 + 830 0.083 0.0056329652 -55.574491 90.459766 -30984.153 -2231.5469 + 840 0.084 0.0060893356 -55.890024 91.154456 -31164.372 -2231.7452 + 850 0.085 0.0065324419 -56.202052 91.997528 -31347.792 -2231.9379 + 860 0.086 0.0069661977 -56.511206 92.986622 -31533.977 -2232.1249 + 870 0.087 0.0073913051 -56.817814 94.115192 -31721.92 -2232.306 + 880 0.088 0.0078048547 -57.122061 95.372548 -31910.795 -2232.4809 + 890 0.089 0.008201165 -57.423984 96.744135 -32100.108 -2232.65 + 900 0.09 0.0085732702 -57.723377 98.212046 -32289.532 -2232.8136 + 910 0.091 0.0089144724 -58.019938 99.755667 -32479.154 -2232.9728 + 920 0.092 0.0092194916 -58.313266 101.35254 -32669.227 -2233.1285 + 930 0.093 0.0094849872 -58.602956 102.97932 -32860.091 -2233.2822 + 940 0.094 0.0097093572 -58.888668 104.61271 -33051.981 -2233.4348 + 950 0.095 0.0098920175 -59.169925 106.23045 -33244.279 -2233.5871 + 960 0.096 0.01003244 -59.44662 107.81212 -33436.562 -2233.7396 + 970 0.097 0.010129313 -59.718668 109.33976 -33627.714 -2233.8925 + 980 0.098 0.010180127 -59.986126 110.79823 -33816.218 -2234.0455 + 990 0.099 0.010181304 -60.24929 112.17528 -34000.522 -2234.1984 + 1000 0.1 0.01012881 -60.508632 113.46137 -34179.052 -2234.3508 +Loop time of 4.82687 on 4 procs for 1000 steps with 500 atoms + +Performance: 1.790 ns/day, 13.408 hours/ns, 207.173 timesteps/s +97.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1741 | 1.3056 | 1.4605 | 11.5 | 27.05 +Neigh | 0.0042465 | 0.0048378 | 0.0051758 | 0.5 | 0.10 +Comm | 0.31356 | 0.406 | 0.47906 | 11.6 | 8.41 +Output | 0.0090122 | 0.0094153 | 0.010493 | 0.6 | 0.20 +Modify | 3.0298 | 3.0936 | 3.1534 | 3.4 | 64.09 +Other | | 0.007349 | | | 0.15 + +Nlocal: 125 ave 136 max 119 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Nghost: 1324 ave 1331 max 1310 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 6897.25 ave 7552 max 6604 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +FullNghs: 13794.5 ave 15117 max 13164 min +Histogram: 2 0 1 0 0 0 0 0 0 1 + +Total # of neighbors = 55178 +Ave neighs/atom = 110.356 +Neighbor list builds = 7 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut index 34f7fea0d3..9c256338a2 100644 --- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut +++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut @@ -11,7 +11,7 @@ boundary p p p atom_modify map array lattice bcc 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 +region box block 0.0 12.0 0.0 12.0 0.0 12.0 create_box 1 box create_atoms 1 box @@ -56,4 +56,4 @@ thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 2000 +run 100 diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald index f694bc5ddc..560fcbb650 100644 --- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald +++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald @@ -11,7 +11,7 @@ boundary p p p atom_modify map array lattice bcc 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 +region box block 0.0 12.0 0.0 12.0 0.0 12.0 create_box 1 box create_atoms 1 box @@ -58,4 +58,4 @@ thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 2000 +run 100 diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm index 4175038ade..28d79e3d3e 100644 --- a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm +++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm @@ -11,7 +11,7 @@ boundary p p p atom_modify map array lattice bcc 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 +region box block 0.0 12.0 0.0 12.0 0.0 12.0 create_box 1 box create_atoms 1 box @@ -59,4 +59,4 @@ thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 2000 +run 100 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 new file mode 100644 index 0000000000..9c4b9e6877 --- /dev/null +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 @@ -0,0 +1,125 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 12.0 0.0 12.0 0.0 12.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 3456 atoms + create_atoms CPU = 0.00068903 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 3456 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/dipole/cut 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 100 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.1 + ghost atom cutoff = 8.1 + binsize = 4.05, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair spin/dipole/cut, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394 + 50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15558.423 -15515.394 + 100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15553.81 -15515.394 +Loop time of 9.81833 on 1 procs for 100 steps with 3456 atoms + +Performance: 0.088 ns/day, 272.731 hours/ns, 10.185 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.5684 | 4.5684 | 4.5684 | 0.0 | 46.53 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.23 +Output | 0.0062339 | 0.0062339 | 0.0062339 | 0.0 | 0.06 +Modify | 5.2097 | 5.2097 | 5.2097 | 0.0 | 53.06 +Other | | 0.01171 | | | 0.12 + +Nlocal: 3456 ave 3456 max 3456 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7289 ave 7289 max 7289 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 290304 ave 290304 max 290304 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 580608 ave 580608 max 580608 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 580608 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:09 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 new file mode 100644 index 0000000000..6bd13bff4b --- /dev/null +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 @@ -0,0 +1,125 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 12.0 0.0 12.0 0.0 12.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 3456 atoms + create_atoms CPU = 0.00121498 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 3456 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/dipole/cut 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 100 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.1 + ghost atom cutoff = 8.1 + binsize = 4.05, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair spin/dipole/cut, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394 + 50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 6.6905249e-09 -768.35767 -15558.438 -15515.394 + 100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 9.8111281e-09 -768.30769 -15553.868 -15515.394 +Loop time of 4.21054 on 4 procs for 100 steps with 3456 atoms + +Performance: 0.205 ns/day, 116.959 hours/ns, 23.750 timesteps/s +97.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.5515 | 1.5909 | 1.6287 | 2.8 | 37.78 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.1219 | 0.15371 | 0.18852 | 8.1 | 3.65 +Output | 0.0032659 | 0.0032846 | 0.0033138 | 0.0 | 0.08 +Modify | 2.4491 | 2.4549 | 2.4589 | 0.3 | 58.30 +Other | | 0.007701 | | | 0.18 + +Nlocal: 864 ave 864 max 864 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 3785 ave 3785 max 3785 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 72576 ave 72576 max 72576 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 145152 ave 145152 max 145152 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 580608 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 new file mode 100644 index 0000000000..9bd3b04a06 --- /dev/null +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 @@ -0,0 +1,135 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 12.0 0.0 12.0 0.0 12.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 3456 atoms + create_atoms CPU = 0.000730038 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 3456 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/dipole/long 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +kspace_style ewald/dipole/spin 1.0e-4 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 100 +EwaldDipoleSpin initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:323) + G vector (1/distance) = 0.324623 + estimated absolute RMS force accuracy = 9.55526e-84 + estimated relative force accuracy = 6.63576e-85 + KSpace vectors: actual max1d max3d = 2084 10 4630 + kxmax kymax kzmax = 10 10 10 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.1 + ghost atom cutoff = 8.1 + binsize = 4.05, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair spin/dipole/long, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15559.577 -15514.916 + 50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15557.945 -15514.916 + 100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15553.332 -15514.916 +Loop time of 30.1001 on 1 procs for 100 steps with 3456 atoms + +Performance: 0.029 ns/day, 836.115 hours/ns, 3.322 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.6659 | 5.6659 | 5.6659 | 0.0 | 18.82 +Kspace | 12.686 | 12.686 | 12.686 | 0.0 | 42.14 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 0.08 +Output | 0.00965 | 0.00965 | 0.00965 | 0.0 | 0.03 +Modify | 11.705 | 11.705 | 11.705 | 0.0 | 38.89 +Other | | 0.01108 | | | 0.04 + +Nlocal: 3456 ave 3456 max 3456 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7289 ave 7289 max 7289 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 290304 ave 290304 max 290304 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 580608 ave 580608 max 580608 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 580608 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:30 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 new file mode 100644 index 0000000000..4989210d1d --- /dev/null +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 @@ -0,0 +1,135 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 12.0 0.0 12.0 0.0 12.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 3456 atoms + create_atoms CPU = 0.00238299 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 3456 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/dipole/long 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +kspace_style ewald/dipole/spin 1.0e-4 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 100 +EwaldDipoleSpin initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:323) + G vector (1/distance) = 0.324623 + estimated absolute RMS force accuracy = 9.29828e-84 + estimated relative force accuracy = 6.4573e-85 + KSpace vectors: actual max1d max3d = 2084 10 4630 + kxmax kymax kzmax = 10 10 10 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.1 + ghost atom cutoff = 8.1 + binsize = 4.05, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair spin/dipole/long, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 3.5107565e-37 -767.88567 -15559.577 -15514.916 + 50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 5.1719577e-10 -767.86822 -15557.96 -15514.916 + 100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 2.2443181e-09 -767.81819 -15553.39 -15514.916 +Loop time of 11.709 on 4 procs for 100 steps with 3456 atoms + +Performance: 0.074 ns/day, 325.251 hours/ns, 8.540 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.7524 | 1.9105 | 2.0593 | 9.8 | 16.32 +Kspace | 4.1375 | 4.4309 | 4.7029 | 12.3 | 37.84 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.063121 | 0.47268 | 0.94431 | 59.7 | 4.04 +Output | 0.0032601 | 0.0033116 | 0.0033839 | 0.1 | 0.03 +Modify | 4.8621 | 4.8828 | 4.9008 | 0.8 | 41.70 +Other | | 0.008918 | | | 0.08 + +Nlocal: 864 ave 864 max 864 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 3785 ave 3785 max 3785 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 72576 ave 72576 max 72576 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 145152 ave 145152 max 145152 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 580608 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:11 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 new file mode 100644 index 0000000000..5984976c8d --- /dev/null +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 @@ -0,0 +1,137 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 12.0 0.0 12.0 0.0 12.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 3456 atoms + create_atoms CPU = 0.000930071 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 3456 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/dipole/long 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +kspace_style pppm/dipole/spin 1.0e-4 +kspace_modify compute yes + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 100 +PPPMDipoleSpin initialization ... + G vector (1/distance) = 0.329367 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00175808 + estimated relative force accuracy = 0.000122092 + using double precision FFTs + 3d grid and FFT values/proc = 15625 8000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.1 + ghost atom cutoff = 8.1 + binsize = 4.05, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair spin/dipole/long, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 3.7996771e-37 -767.89759 -15559.59 -15514.929 + 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15557.958 -15514.929 + 100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15553.345 -15514.929 +Loop time of 18.493 on 1 procs for 100 steps with 3456 atoms + +Performance: 0.047 ns/day, 513.694 hours/ns, 5.407 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.7715 | 5.7715 | 5.7715 | 0.0 | 31.21 +Kspace | 0.82553 | 0.82553 | 0.82553 | 0.0 | 4.46 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.12 +Output | 0.0066397 | 0.0066397 | 0.0066397 | 0.0 | 0.04 +Modify | 11.857 | 11.857 | 11.857 | 0.0 | 64.12 +Other | | 0.009629 | | | 0.05 + +Nlocal: 3456 ave 3456 max 3456 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7289 ave 7289 max 7289 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 290304 ave 290304 max 290304 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 580608 ave 580608 max 580608 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 580608 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:19 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 new file mode 100644 index 0000000000..154e39958d --- /dev/null +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 @@ -0,0 +1,137 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 12.0 0.0 12.0 0.0 12.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 3456 atoms + create_atoms CPU = 0.00089097 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 + 3456 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/dipole/long 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +kspace_style pppm/dipole/spin 1.0e-4 +kspace_modify compute yes + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 100 +PPPMDipoleSpin initialization ... + G vector (1/distance) = 0.329367 + grid = 20 20 20 + stencil order = 5 + estimated absolute RMS force accuracy = 0.00175808 + estimated relative force accuracy = 0.000122092 + using double precision FFTs + 3d grid and FFT values/proc = 5625 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.1 + ghost atom cutoff = 8.1 + binsize = 4.05, bins = 9 9 9 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) pair spin/dipole/long, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes +Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng + 0 0 -1 0 0 1 2.3173191e-37 -767.89759 -15559.59 -15514.929 + 50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 4.9747018e-10 -767.88014 -15557.972 -15514.929 + 100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 1.9544299e-09 -767.8301 -15553.402 -15514.929 +Loop time of 6.23322 on 4 procs for 100 steps with 3456 atoms + +Performance: 0.139 ns/day, 173.145 hours/ns, 16.043 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6633 | 1.6906 | 1.7152 | 1.4 | 27.12 +Kspace | 0.38875 | 0.41372 | 0.44184 | 3.0 | 6.64 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.05118 | 0.053267 | 0.054998 | 0.6 | 0.85 +Output | 0.0070119 | 0.0070257 | 0.0070462 | 0.0 | 0.11 +Modify | 4.0616 | 4.0629 | 4.0646 | 0.1 | 65.18 +Other | | 0.005713 | | | 0.09 + +Nlocal: 864 ave 864 max 864 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 3785 ave 3785 max 3785 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 72576 ave 72576 max 72576 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 145152 ave 145152 max 145152 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 580608 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:06 diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 93485ee076..d60e6b86f5 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -19,8 +19,8 @@ create_atoms 1 box mass 1 55.845 -#set group all spin/random 31 2.2 -set group all spin 2.2 0.0 0.0 1.0 +set group all spin/random 31 2.2 +# set group all spin 2.2 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 3.5 @@ -54,4 +54,4 @@ thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 50000 +run 1000 diff --git a/examples/SPIN/iron/in.spin.iron_cubic b/examples/SPIN/iron/in.spin.iron_cubic index 349a6de3a0..30a3e0e97c 100644 --- a/examples/SPIN/iron/in.spin.iron_cubic +++ b/examples/SPIN/iron/in.spin.iron_cubic @@ -54,7 +54,7 @@ thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 2000 +run 1000 # min_style spin # min_modify alpha_damp 1.0 discrete_factor 10 # minimize 1.0e-16 1.0e-16 10000 10000 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 new file mode 100644 index 0000000000..cee42d433b --- /dev/null +++ b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 @@ -0,0 +1,136 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.000509977 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +# set group all spin 2.2 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng + 0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 + 50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.7504 709.50826 -1067.6392 + 100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1070.4383 1466.6938 -1067.6392 + 150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.9702 2534.3867 -1067.6392 + 200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1069.4298 3732.183 -1067.6392 + 250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.9203 4831.5559 -1067.6392 + 300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.5366 5612.0928 -1067.6392 + 350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1068.3401 5906.3057 -1067.6392 + 400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1068.3427 5682.0053 -1067.6392 + 450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1068.5069 5066.5077 -1067.6392 + 500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.7633 4279.2424 -1067.6392 + 550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1069.0363 3533.4153 -1067.6392 + 600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1069.2661 2975.8479 -1067.6392 + 650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1069.4179 2683.3023 -1067.6392 + 700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1069.4819 2640.5967 -1067.6392 + 750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1069.4717 2778.3261 -1067.6392 + 800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1069.418 3020.1175 -1067.6392 + 850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1069.3572 3287.9042 -1067.6392 + 900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1069.3219 3504.7334 -1067.6392 + 950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1069.3344 3622.1382 -1067.6392 + 1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1069.3993 3625.2935 -1067.6392 +Loop time of 2.06841 on 1 procs for 1000 steps with 250 atoms + +Performance: 4.177 ns/day, 5.746 hours/ns, 483.464 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.96898 | 0.96898 | 0.96898 | 0.0 | 46.85 +Neigh | 0.005435 | 0.005435 | 0.005435 | 0.0 | 0.26 +Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 1.36 +Output | 0.0051067 | 0.0051067 | 0.0051067 | 0.0 | 0.25 +Modify | 1.0569 | 1.0569 | 1.0569 | 0.0 | 51.10 +Other | | 0.003989 | | | 0.19 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1399 ave 1399 max 1399 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7855 ave 7855 max 7855 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15710 ave 15710 max 15710 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15710 +Ave neighs/atom = 62.84 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 new file mode 100644 index 0000000000..63ddc9d4fe --- /dev/null +++ b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 @@ -0,0 +1,136 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.000626087 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +# set group all spin 2.2 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng + 0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 + 50 0.005 0.076456995 4701.2004 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392 + 100 0.01 0.076457028 4794.5923 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392 + 150 0.015 0.076457074 4836.9634 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392 + 200 0.02 0.076457106 4754.5574 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392 + 250 0.025 0.076457128 4502.135 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392 + 300 0.03 0.076457157 4176.7186 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392 + 350 0.035 0.076457207 3955.5658 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392 + 400 0.04 0.076457243 3887.9746 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392 + 450 0.045 0.076457231 3868.5613 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392 + 500 0.05 0.076457204 3838.4905 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392 + 550 0.055 0.076457196 3775.1404 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392 + 600 0.06 0.076457188 3604.8828 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392 + 650 0.065 0.07645718 3345.5894 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392 + 700 0.07 0.076457185 3138.2001 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392 + 750 0.075 0.07645719 3074.9626 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392 + 800 0.08 0.076457195 3103.5294 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392 + 850 0.085 0.076457199 3164.2317 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392 + 900 0.09 0.076457199 3228.1358 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392 + 950 0.095 0.076457222 3247.5532 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392 + 1000 0.1 0.076457266 3208.3875 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392 +Loop time of 2.27244 on 4 procs for 1000 steps with 250 atoms + +Performance: 3.802 ns/day, 6.312 hours/ns, 440.055 timesteps/s +97.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.33296 | 0.37066 | 0.40364 | 4.3 | 16.31 +Neigh | 0.0013368 | 0.0025837 | 0.0056586 | 3.5 | 0.11 +Comm | 0.12627 | 0.16094 | 0.20183 | 7.1 | 7.08 +Output | 0.0033641 | 0.003438 | 0.0036473 | 0.2 | 0.15 +Modify | 1.7249 | 1.7261 | 1.7272 | 0.1 | 75.96 +Other | | 0.008682 | | | 0.38 + +Nlocal: 62.5 ave 66 max 60 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 844 ave 857 max 829 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 1962.5 ave 2096 max 1855 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +FullNghs: 3925 ave 4139 max 3766 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 15700 +Ave neighs/atom = 62.8 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 similarity index 59% rename from examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 rename to examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 index ee1e71131e..26fdfb0004 100644 --- a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 +++ b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 @@ -1,9 +1,7 @@ -LAMMPS (30 Apr 2019) - using 1 OpenMP thread(s) per MPI task +LAMMPS (30 Oct 2019) # bcc iron in a 3d periodic box clear - using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.0527296 secs + create_atoms CPU = 0.000481129 secs # setting mass, mag. moments, and interactions for bcc iron @@ -40,7 +38,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1 fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options @@ -61,9 +59,9 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 2000 +run 1000 Neighbor list info ... update every 10 steps, delay 20 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -81,7 +79,7 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364 @@ -104,53 +102,33 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364 950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364 1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364 - 1050 0.105 -1 0 0 1 0 -55.560979 -1124.0049 -1122.364 - 1100 0.11 -1 0 0 1 0 -55.561005 -1124.0998 -1122.364 - 1150 0.115 -1 0 0 1 0 -55.560847 -1124.1802 -1122.364 - 1200 0.12 -1 0 0 1 0 -55.560562 -1124.2247 -1122.364 - 1250 0.125 -1 0 0 1 0 -55.560199 -1124.2224 -1122.364 - 1300 0.13 -1 0 0 1 0 -55.559804 -1124.1752 -1122.364 - 1350 0.135 -1 0 0 1 0 -55.559416 -1124.0977 -1122.364 - 1400 0.14 -1 0 0 1 0 -55.559073 -1124.0124 -1122.364 - 1450 0.145 -1 0 0 1 0 -55.558803 -1123.9437 -1122.364 - 1500 0.15 -1 0 0 1 0 -55.558617 -1123.9107 -1122.364 - 1550 0.155 -1 0 0 1 0 -55.558503 -1123.9224 -1122.364 - 1600 0.16 -1 0 0 1 0 -55.558425 -1123.9749 -1122.364 - 1650 0.165 -1 0 0 1 0 -55.558323 -1124.0529 -1122.364 - 1700 0.17 -1 0 0 1 0 -55.558122 -1124.1331 -1122.364 - 1750 0.175 -1 0 0 1 0 -55.557751 -1124.1899 -1122.364 - 1800 0.18 -1 0 0 1 0 -55.557157 -1124.2023 -1122.364 - 1850 0.185 -1 0 0 1 0 -55.556326 -1124.1592 -1122.364 - 1900 0.19 -1 0 0 1 0 -55.555301 -1124.0633 -1122.364 - 1950 0.195 -1 0 0 1 0 -55.554178 -1123.9313 -1122.364 - 2000 0.2 -1 0 0 1 0 -55.553099 -1123.7904 -1122.364 -Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms +Loop time of 1.95614 on 1 procs for 1000 steps with 250 atoms -Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 4.417 ns/day, 5.434 hours/ns, 511.211 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 60.584 | 60.584 | 60.584 | 0.0 | 23.85 -Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 0.14 -Comm | 1.9994 | 1.9994 | 1.9994 | 0.0 | 0.79 -Output | 126.24 | 126.24 | 126.24 | 0.0 | 49.69 -Modify | 64.475 | 64.475 | 64.475 | 0.0 | 25.38 -Other | | 0.4024 | | | 0.16 +Pair | 0.90008 | 0.90008 | 0.90008 | 0.0 | 46.01 +Neigh | 0.005214 | 0.005214 | 0.005214 | 0.0 | 0.27 +Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 1.33 +Output | 0.0045307 | 0.0045307 | 0.0045307 | 0.0 | 0.23 +Modify | 1.0168 | 1.0168 | 1.0168 | 0.0 | 51.98 +Other | | 0.003449 | | | 0.18 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1419 ave 1419 max 1419 min +Nghost: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7878 ave 7878 max 7878 min +Neighs: 7873 ave 7873 max 7873 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15756 ave 15756 max 15756 min +FullNghs: 15746 ave 15746 max 15746 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 15756 -Ave neighs/atom = 63.024 -Neighbor list builds = 12 +Total # of neighbors = 15746 +Ave neighs/atom = 62.984 +Neighbor list builds = 6 Dangerous builds = 0 # min_style spin # min_modify alpha_damp 1.0 discrete_factor 10 @@ -158,4 +136,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:04:16 +Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 similarity index 58% rename from examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 rename to examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 index 677805d26a..2c911cb9bb 100644 --- a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 +++ b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 @@ -1,9 +1,7 @@ -LAMMPS (30 Apr 2019) - using 1 OpenMP thread(s) per MPI task +LAMMPS (30 Oct 2019) # bcc iron in a 3d periodic box clear - using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000627756 secs + create_atoms CPU = 0.000656843 secs # setting mass, mag. moments, and interactions for bcc iron @@ -40,7 +38,7 @@ fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1 fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options @@ -61,9 +59,9 @@ thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 2000 +run 1000 Neighbor list info ... update every 10 steps, delay 20 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -81,7 +79,7 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364 @@ -104,53 +102,33 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364 950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364 1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364 - 1050 0.105 -1 0 0 1 0 -55.562156 -1123.9898 -1122.364 - 1100 0.11 -1 0 0 1 0 -55.562594 -1124.1174 -1122.364 - 1150 0.115 -1 0 0 1 0 -55.562944 -1124.2349 -1122.364 - 1200 0.12 -1 0 0 1 0 -55.563163 -1124.3115 -1122.364 - 1250 0.125 -1 0 0 1 0 -55.563193 -1124.3273 -1122.364 - 1300 0.13 -1 0 0 1 0 -55.562982 -1124.2776 -1122.364 - 1350 0.135 -1 0 0 1 0 -55.562513 -1124.1744 -1122.364 - 1400 0.14 -1 0 0 1 0 -55.561812 -1124.0433 -1122.364 - 1450 0.145 -1 0 0 1 0 -55.560956 -1123.9169 -1122.364 - 1500 0.15 -1 0 0 1 0 -55.560057 -1123.8268 -1122.364 - 1550 0.155 -1 0 0 1 0 -55.559235 -1123.7951 -1122.364 - 1600 0.16 -1 0 0 1 0 -55.55859 -1123.8282 -1122.364 - 1650 0.165 -1 0 0 1 0 -55.558174 -1123.9155 -1122.364 - 1700 0.17 -1 0 0 1 0 -55.557974 -1124.0311 -1122.364 - 1750 0.175 -1 0 0 1 0 -55.557913 -1124.1409 -1122.364 - 1800 0.18 -1 0 0 1 0 -55.55788 -1124.212 -1122.364 - 1850 0.185 -1 0 0 1 0 -55.557753 -1124.2208 -1122.364 - 1900 0.19 -1 0 0 1 0 -55.557448 -1124.1596 -1122.364 - 1950 0.195 -1 0 0 1 0 -55.556942 -1124.0384 -1122.364 - 2000 0.2 -1 0 0 1 0 -55.556288 -1123.883 -1122.364 -Loop time of 4.39485 on 4 procs for 2000 steps with 250 atoms +Loop time of 2.38457 on 4 procs for 1000 steps with 250 atoms -Performance: 3.932 ns/day, 6.104 hours/ns, 455.078 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 3.623 ns/day, 6.624 hours/ns, 419.362 timesteps/s +97.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.64527 | 0.6695 | 0.71114 | 3.3 | 15.23 -Neigh | 0.0032711 | 0.0034365 | 0.0036387 | 0.3 | 0.08 -Comm | 0.14872 | 0.19108 | 0.21485 | 6.1 | 4.35 -Output | 0.40622 | 0.43119 | 0.45149 | 2.5 | 9.81 -Modify | 3.0688 | 3.0921 | 3.1179 | 1.0 | 70.36 -Other | | 0.007548 | | | 0.17 +Pair | 0.32773 | 0.36909 | 0.41504 | 6.0 | 15.48 +Neigh | 0.0014782 | 0.0015869 | 0.001724 | 0.2 | 0.07 +Comm | 0.14716 | 0.19316 | 0.23754 | 8.4 | 8.10 +Output | 0.0030437 | 0.0032653 | 0.0035224 | 0.3 | 0.14 +Modify | 1.8109 | 1.8139 | 1.8175 | 0.2 | 76.07 +Other | | 0.003611 | | | 0.15 -Nlocal: 62.5 ave 67 max 57 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 850.5 ave 856 max 847 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Neighs: 1968.75 ave 2101 max 1792 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -FullNghs: 3937.5 ave 4217 max 3583 min -Histogram: 1 0 0 0 0 1 0 1 0 1 +Nlocal: 62.5 ave 66 max 60 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 848.25 ave 861 max 834 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 1962.75 ave 2087 max 1870 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +FullNghs: 3925.5 ave 4138 max 3776 min +Histogram: 1 1 0 0 0 1 0 0 0 1 -Total # of neighbors = 15750 -Ave neighs/atom = 63 -Neighbor list builds = 12 +Total # of neighbors = 15702 +Ave neighs/atom = 62.808 +Neighbor list builds = 6 Dangerous builds = 0 # min_style spin # min_modify alpha_damp 1.0 discrete_factor 10 @@ -158,4 +136,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:02 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 deleted file mode 100644 index f02c43e28c..0000000000 --- a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 +++ /dev/null @@ -1,1117 +0,0 @@ -LAMMPS (30 Apr 2019) - using 1 OpenMP thread(s) per MPI task -# bcc iron in a 3d periodic box - -clear - using 1 OpenMP thread(s) per MPI task -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 250 atoms - create_atoms CPU = 0.00074935 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 50000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 - 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 -1067.6392 - 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 -1067.6392 - 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 -1067.6392 - 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 -1067.6392 - 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 -1067.6392 - 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 -1067.6392 - 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 -1067.6392 - 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 -1067.6392 - 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 -1067.6392 - 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 -1067.6392 - 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 -1067.6392 - 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 -1067.6392 - 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 -1067.6392 - 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 -1067.6392 - 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 -1067.6392 - 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 -1067.6392 - 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 -1067.6392 - 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 -1067.6392 - 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 -1067.6392 - 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 -1067.6392 - 1050 0.105 0.076457155 5830.2219 57.880399 -1.3392396 1.8629256 -1069.5022 -1067.6392 - 1100 0.11 0.076457162 5477.4214 61.505616 -1.3662331 1.979606 -1069.6188 -1067.6392 - 1150 0.115 0.076457195 5194.1423 64.810972 -1.3984474 2.0859914 -1069.7252 -1067.6392 - 1200 0.12 0.076457219 5096.2484 67.147472 -1.438326 2.1611935 -1069.8004 -1067.6392 - 1250 0.125 0.076457214 5180.7444 67.957533 -1.4822383 2.1872659 -1069.8265 -1067.6392 - 1300 0.13 0.076457208 5332.4483 66.96652 -1.5226303 2.1553694 -1069.7946 -1067.6392 - 1350 0.135 0.076457225 5441.1287 64.471602 -1.5553539 2.0750686 -1069.7143 -1067.6392 - 1400 0.14 0.076457244 5466.8622 61.292592 -1.5804721 1.9727496 -1069.612 -1067.6392 - 1450 0.145 0.07645724 5403.309 58.518161 -1.6006864 1.8834524 -1069.5227 -1067.6392 - 1500 0.15 0.076457224 5275.2171 57.1713 -1.6196756 1.8401027 -1069.4793 -1067.6392 - 1550 0.155 0.076457217 5122.7481 57.878063 -1.6407322 1.8628504 -1069.5021 -1067.6392 - 1600 0.16 0.076457217 4968.5049 60.639452 -1.6657935 1.9517278 -1069.591 -1067.6392 - 1650 0.165 0.076457208 4850.1861 64.668839 -1.690847 2.0814168 -1069.7206 -1067.6392 - 1700 0.17 0.076457217 4809.0194 68.693586 -1.7087416 2.2109564 -1069.8502 -1067.6392 - 1750 0.175 0.076457274 4835.8611 71.611033 -1.7188587 2.3048567 -1069.9441 -1067.6392 - 1800 0.18 0.076457318 4929.7428 72.815077 -1.7280248 2.3436098 -1069.9828 -1067.6392 - 1850 0.185 0.076457279 5036.6365 72.102335 -1.7426092 2.3206696 -1069.9599 -1067.6392 - 1900 0.19 0.076457222 5116.2436 69.579977 -1.7638235 2.2394856 -1069.8787 -1067.6392 - 1950 0.195 0.076457228 5207.2334 65.715745 -1.7895824 2.1151122 -1069.7543 -1067.6392 - 2000 0.2 0.076457288 5216.0413 61.340972 -1.8174915 1.9743068 -1069.6135 -1067.6392 - 2050 0.205 0.076457267 5023.1601 57.468628 -1.8456914 1.8496724 -1069.4889 -1067.6392 - 2100 0.21 0.076457198 4748.7818 55.033266 -1.8742291 1.7712884 -1069.4105 -1067.6392 - 2150 0.215 0.076457199 4558.1302 54.573806 -1.9035225 1.7565003 -1069.3957 -1067.6392 - 2200 0.22 0.076457185 4483.1644 56.074241 -1.9322669 1.804793 -1069.444 -1067.6392 - 2250 0.225 0.076457114 4430.1583 59.0552 -1.9577399 1.9007374 -1069.54 -1067.6392 - 2300 0.23 0.076457092 4353.7973 62.874849 -1.9801275 2.0236758 -1069.6629 -1067.6392 - 2350 0.235 0.076457145 4303.5275 66.892738 -2.0022129 2.1529947 -1069.7922 -1067.6392 - 2400 0.24 0.076457171 4258.6889 70.426826 -2.0233072 2.2667421 -1069.906 -1067.6392 - 2450 0.245 0.076457169 4178.5775 72.910422 -2.0405304 2.3466785 -1069.9859 -1067.6392 - 2500 0.25 0.07645717 4114.786 74.106367 -2.0531755 2.3851709 -1070.0244 -1067.6392 - 2550 0.255 0.076457136 4067.5017 74.169349 -2.0634674 2.3871981 -1070.0264 -1067.6392 - 2600 0.26 0.076457099 4045.3324 73.586199 -2.0755814 2.3684289 -1070.0077 -1067.6392 - 2650 0.265 0.076457099 4137.898 72.914235 -2.0913646 2.3468012 -1069.986 -1067.6392 - 2700 0.27 0.076457106 4332.063 72.583192 -2.1091075 2.3361464 -1069.9754 -1067.6392 - 2750 0.275 0.07645709 4465.1953 72.814559 -2.125099 2.3435931 -1069.9828 -1067.6392 - 2800 0.28 0.076457051 4516.5192 73.652154 -2.1371914 2.3705517 -1070.0098 -1067.6392 - 2850 0.285 0.076457019 4555.5962 75.060211 -2.1489378 2.4158711 -1070.0551 -1067.6392 - 2900 0.29 0.076457069 4544.2734 76.844795 -2.1667679 2.4733094 -1070.1125 -1067.6392 - 2950 0.295 0.076457172 4460.2109 78.48171 -2.1924421 2.5259948 -1070.1652 -1067.6392 - 3000 0.3 0.076457219 4323.2746 79.20682 -2.2209955 2.549333 -1070.1886 -1067.6392 - 3050 0.305 0.076457213 4155.688 78.543529 -2.2505299 2.5279844 -1070.1672 -1067.6392 - 3100 0.31 0.076457203 3969.6188 76.554785 -2.2858382 2.4639752 -1070.1032 -1067.6392 - 3150 0.315 0.076457187 3761.432 73.396149 -2.3245055 2.362312 -1070.0015 -1067.6392 - 3200 0.32 0.076457142 3602.8035 69.313196 -2.3577056 2.230899 -1069.8701 -1067.6392 - 3250 0.325 0.076457116 3505.707 65.032482 -2.3836874 2.0931209 -1069.7324 -1067.6392 - 3300 0.33 0.07645716 3424.8795 61.551539 -2.4057167 1.9810841 -1069.6203 -1067.6392 - 3350 0.335 0.076457236 3335.9672 59.709703 -2.4251844 1.9218031 -1069.561 -1067.6392 - 3400 0.34 0.076457298 3238.0186 60.026953 -2.4425501 1.9320141 -1069.5712 -1067.6392 - 3450 0.345 0.076457297 3185.0674 62.613739 -2.4593531 2.0152718 -1069.6545 -1067.6392 - 3500 0.35 0.07645723 3197.4087 67.011871 -2.4756907 2.1568291 -1069.7961 -1067.6392 - 3550 0.355 0.076457177 3216.1428 72.316209 -2.4911379 2.3275533 -1069.9668 -1067.6392 - 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0.475 0.076457235 2904.0735 89.204263 -3.1082127 2.8711084 -1070.5103 -1067.6392 - 4800 0.48 0.076457195 2832.0276 89.24571 -3.134302 2.8724424 -1070.5117 -1067.6392 - 4850 0.485 0.076457172 2833.7453 88.206351 -3.1541802 2.8389899 -1070.4782 -1067.6392 - 4900 0.49 0.076457184 2941.993 86.310712 -3.1725372 2.7779773 -1070.4172 -1067.6392 - 4950 0.495 0.076457228 3082.4825 84.029047 -3.1931038 2.7045401 -1070.3438 -1067.6392 - 5000 0.5 0.07645727 3155.7096 81.99875 -3.2175967 2.6391934 -1070.2784 -1067.6392 - 5050 0.505 0.076457297 3162.1875 80.72053 -3.2420202 2.5980529 -1070.2373 -1067.6392 - 5100 0.51 0.076457279 3133.3889 80.483768 -3.2606472 2.5904325 -1070.2297 -1067.6392 - 5150 0.515 0.076457223 3144.6361 81.566513 -3.2759117 2.6252815 -1070.2645 -1067.6392 - 5200 0.52 0.076457166 3156.8183 84.062018 -3.2944729 2.7056013 -1070.3448 -1067.6392 - 5250 0.525 0.076457128 3059.9886 87.694328 -3.3209415 2.82251 -1070.4617 -1067.6392 - 5300 0.53 0.076457126 2891.6506 91.782947 -3.3547324 2.9541054 -1070.5933 -1067.6392 - 5350 0.535 0.076457151 2751.9452 95.417928 -3.3914125 3.0711001 -1070.7103 -1067.6392 - 5400 0.54 0.07645725 2681.0266 97.845096 -3.427665 3.1492204 -1070.7885 -1067.6392 - 5450 0.545 0.076457325 2657.0872 98.736021 -3.4632111 3.1778955 -1070.8171 -1067.6392 - 5500 0.55 0.076457263 2653.1919 98.075728 -3.4957627 3.1566434 -1070.7959 -1067.6392 - 5550 0.555 0.076457185 2644.2052 96.114965 -3.5208827 3.0935347 -1070.7328 -1067.6392 - 5600 0.56 0.076457195 2622.4173 93.52581 -3.5389264 3.0102008 -1070.6494 -1067.6392 - 5650 0.565 0.07645725 2616.385 91.264371 -3.5558734 2.9374146 -1070.5766 -1067.6392 - 5700 0.57 0.076457256 2608.245 90.135398 -3.5771375 2.9010777 -1070.5403 -1067.6392 - 5750 0.575 0.076457193 2573.2163 90.456889 -3.6030063 2.9114252 -1070.5507 -1067.6392 - 5800 0.58 0.076457145 2565.3319 92.099497 -3.6318266 2.9642938 -1070.6035 -1067.6392 - 5850 0.585 0.076457161 2566.2757 94.625315 -3.6627042 3.0455892 -1070.6848 -1067.6392 - 5900 0.59 0.076457186 2564.6803 97.321385 -3.6927592 3.1323643 -1070.7716 -1067.6392 - 5950 0.595 0.076457195 2570.6302 99.384974 -3.7170024 3.1987825 -1070.838 -1067.6392 - 6000 0.6 0.076457206 2556.8451 100.3814 -3.7363623 3.2308531 -1070.8701 -1067.6392 - 6050 0.605 0.076457195 2521.7968 100.35236 -3.7587516 3.2299187 -1070.8692 -1067.6392 - 6100 0.61 0.076457175 2476.1834 99.370379 -3.7869326 3.1983128 -1070.8375 -1067.6392 - 6150 0.615 0.076457178 2397.2793 97.46598 -3.8168635 3.1370182 -1070.7763 -1067.6392 - 6200 0.62 0.07645713 2286.8537 94.931722 -3.8450244 3.0554511 -1070.6947 -1067.6392 - 6250 0.625 0.076457116 2250.5276 92.438472 -3.8722444 2.9752039 -1070.6144 -1067.6392 - 6300 0.63 0.076457156 2338.5273 90.714367 -3.9006127 2.9197123 -1070.5589 -1067.6392 - 6350 0.635 0.07645717 2433.0191 90.142302 -3.9291161 2.9013 -1070.5405 -1067.6392 - 6400 0.64 0.076457159 2467.5427 90.771124 -3.9562695 2.9215391 -1070.5608 -1067.6392 - 6450 0.645 0.076457107 2475.8649 92.488037 -3.9828137 2.9767993 -1070.616 -1067.6392 - 6500 0.65 0.0764571 2489.7445 95.127495 -4.0122155 3.0617523 -1070.701 -1067.6392 - 6550 0.655 0.076457169 2500.4772 98.171784 -4.0419204 3.1597351 -1070.799 -1067.6392 - 6600 0.66 0.076457208 2530.8002 100.74954 -4.0632043 3.2427022 -1070.8819 -1067.6392 - 6650 0.665 0.076457205 2539.1451 102.2625 -4.0743218 3.2913979 -1070.9306 -1067.6392 - 6700 0.67 0.076457193 2456.6604 102.74354 -4.0834224 3.3068807 -1070.9461 -1067.6392 - 6750 0.675 0.076457138 2387.6116 102.56283 -4.0973681 3.3010644 -1070.9403 -1067.6392 - 6800 0.68 0.076457109 2401.109 102.04322 -4.1140004 3.2843402 -1070.9236 -1067.6392 - 6850 0.685 0.076457149 2426.903 101.49411 -4.1282038 3.2666667 -1070.9059 -1067.6392 - 6900 0.69 0.076457185 2389.4414 101.35418 -4.1401788 3.2621629 -1070.9014 -1067.6392 - 6950 0.695 0.076457175 2323.8548 101.97407 -4.1517576 3.2821145 -1070.9213 -1067.6392 - 7000 0.7 0.076457145 2273.8774 103.46341 -4.1630759 3.3300502 -1070.9693 -1067.6392 - 7050 0.705 0.076457126 2231.652 105.807 -4.1769876 3.4054803 -1071.0447 -1067.6392 - 7100 0.71 0.076457114 2185.0532 108.81826 -4.1989101 3.5024002 -1071.1416 -1067.6392 - 7150 0.715 0.076457137 2139.1143 111.85634 -4.2283255 3.6001832 -1071.2394 -1067.6392 - 7200 0.72 0.076457149 2101.4939 113.84909 -4.2559584 3.6643212 -1071.3036 -1067.6392 - 7250 0.725 0.07645712 2118.2862 113.94356 -4.2760809 3.6673619 -1071.3066 -1067.6392 - 7300 0.73 0.076457121 2191.9037 111.95148 -4.2925005 3.6032452 -1071.2425 -1067.6392 - 7350 0.735 0.076457137 2227.2391 108.2126 -4.3103519 3.4829066 -1071.1221 -1067.6392 - 7400 0.74 0.076457111 2182.826 103.4321 -4.3300063 3.3290426 -1070.9683 -1067.6392 - 7450 0.745 0.076457109 2101.7168 98.840049 -4.3541992 3.1812437 -1070.8205 -1067.6392 - 7500 0.75 0.076457149 2036.3108 95.828239 -4.386682 3.0843062 -1070.7235 -1067.6392 - 7550 0.755 0.076457161 1994.4837 95.142177 -4.4221587 3.0622248 -1070.7015 -1067.6392 - 7600 0.76 0.076457127 1970.6785 96.747859 -4.4522387 3.1139049 -1070.7531 -1067.6392 - 7650 0.765 0.076457086 1993.9417 100.15534 -4.4763203 3.2235774 -1070.8628 -1067.6392 - 7700 0.77 0.076457048 2073.7836 104.50424 -4.4979798 3.3635502 -1071.0028 -1067.6392 - 7750 0.775 0.076457026 2168.4033 108.65953 -4.5168753 3.4972912 -1071.1365 -1067.6392 - 7800 0.78 0.07645702 2217.6427 111.71942 -4.5326251 3.5957762 -1071.235 -1067.6392 - 7850 0.785 0.076457017 2202.5357 113.33023 -4.5487958 3.6476215 -1071.2869 -1067.6392 - 7900 0.79 0.076457015 2164.601 113.51362 -4.5690254 3.653524 -1071.2928 -1067.6392 - 7950 0.795 0.076457037 2131.6906 112.46493 -4.5932729 3.6197711 -1071.259 -1067.6392 - 8000 0.8 0.076457042 2076.7626 110.60384 -4.6198371 3.5598705 -1071.1991 -1067.6392 - 8050 0.805 0.07645706 2008.3681 108.69863 -4.6506123 3.4985496 -1071.1378 -1067.6392 - 8100 0.81 0.076457078 1991.1056 107.59889 -4.6874954 3.4631539 -1071.1024 -1067.6392 - 8150 0.815 0.076457081 2030.108 107.96066 -4.7301631 3.4747976 -1071.114 -1067.6392 - 8200 0.82 0.07645709 2053.0781 110.00158 -4.7752612 3.5404861 -1071.1797 -1067.6392 - 8250 0.825 0.076457092 2080.7633 113.42163 -4.8192627 3.650563 -1071.2898 -1067.6392 - 8300 0.83 0.076457092 2136.3278 117.426 -4.8602394 3.7794468 -1071.4187 -1067.6392 - 8350 0.835 0.076457128 2143.1741 120.76905 -4.8928022 3.8870456 -1071.5263 -1067.6392 - 8400 0.84 0.076457182 2096.2614 122.36127 -4.9132303 3.9382923 -1071.5775 -1067.6392 - 8450 0.845 0.076457199 2045.0508 121.81432 -4.9242986 3.9206885 -1071.5599 -1067.6392 - 8500 0.85 0.076457148 1988.55 119.39197 -4.9305717 3.8427231 -1071.482 -1067.6392 - 8550 0.855 0.076457089 1927.6698 115.82938 -4.9366606 3.7280586 -1071.3673 -1067.6392 - 8600 0.86 0.0764571 1904.9377 112.15467 -4.9485473 3.6097852 -1071.249 -1067.6392 - 8650 0.865 0.076457183 1942.1657 109.35829 -4.9712735 3.5197814 -1071.159 -1067.6392 - 8700 0.87 0.076457275 1995.7079 107.97044 -5.0032067 3.4751123 -1071.1143 -1067.6392 - 8750 0.875 0.076457274 2021.2979 107.91844 -5.0351272 3.4734386 -1071.1127 -1067.6392 - 8800 0.88 0.076457159 2019.7716 108.89001 -5.0595657 3.5047095 -1071.1439 -1067.6392 - 8850 0.885 0.076457056 1997.5026 110.65412 -5.0764543 3.5614886 -1071.2007 -1067.6392 - 8900 0.89 0.076457086 1958.2352 113.01816 -5.0898539 3.6375771 -1071.2768 -1067.6392 - 8950 0.895 0.076457184 1948.1688 115.69887 -5.1049282 3.723858 -1071.3631 -1067.6392 - 9000 0.9 0.076457251 1946.4034 118.2422 -5.125187 3.8057169 -1071.4449 -1067.6392 - 9050 0.905 0.076457271 1929.5103 120.07623 -5.1485984 3.8647467 -1071.504 -1067.6392 - 9100 0.91 0.076457223 1920.5823 120.83551 -5.1696144 3.8891848 -1071.5284 -1067.6392 - 9150 0.915 0.07645719 1947.9739 120.53164 -5.1820234 3.8794043 -1071.5186 -1067.6392 - 9200 0.92 0.076457191 2021.9322 119.4904 -5.1820769 3.8458913 -1071.4851 -1067.6392 - 9250 0.925 0.076457189 2120.5676 118.28073 -5.1733083 3.8069571 -1071.4462 -1067.6392 - 9300 0.93 0.076457202 2218.9759 117.51293 -5.1649043 3.7822448 -1071.4215 -1067.6392 - 9350 0.935 0.07645722 2256.6996 117.52636 -5.163384 3.7826772 -1071.4219 -1067.6392 - 9400 0.94 0.076457192 2219.8074 118.22843 -5.1666597 3.8052737 -1071.4445 -1067.6392 - 9450 0.945 0.076457133 2130.6686 119.30164 -5.1680994 3.8398158 -1071.479 -1067.6392 - 9500 0.95 0.076457125 2013.4271 120.65247 -5.1678977 3.8832933 -1071.5225 -1067.6392 - 9550 0.955 0.076457169 1923.3398 122.44923 -5.1747845 3.9411236 -1071.5804 -1067.6392 - 9600 0.96 0.076457205 1913.1904 124.48108 -5.1900088 4.0065202 -1071.6458 -1067.6392 - 9650 0.965 0.076457203 1960.3017 126.09586 -5.2054982 4.0584932 -1071.6977 -1067.6392 - 9700 0.97 0.0764572 1993.4886 126.91655 -5.2204458 4.0849076 -1071.7241 -1067.6392 - 9750 0.975 0.076457237 2016.3395 126.88895 -5.2391789 4.0840193 -1071.7233 -1067.6392 - 9800 0.98 0.076457278 2059.2841 125.9798 -5.2613642 4.0547577 -1071.694 -1067.6392 - 9850 0.985 0.076457268 2076.0892 124.30551 -5.2849423 4.0008692 -1071.6401 -1067.6392 - 9900 0.99 0.076457232 2054.9566 122.26397 -5.3097299 3.9351607 -1071.5744 -1067.6392 - 9950 0.995 0.076457211 2050.2277 120.49535 -5.3384666 3.8782362 -1071.5175 -1067.6392 - 10000 1 0.076457247 2069.6559 119.63397 -5.374562 3.8505122 -1071.4897 -1067.6392 - 10050 1.005 0.076457306 2079.8366 119.92165 -5.4169176 3.8597712 -1071.499 -1067.6392 - 10100 1.01 0.076457317 2051.4213 121.0737 -5.4602428 3.896851 -1071.5361 -1067.6392 - 10150 1.015 0.076457329 2026.2947 122.36851 -5.4975255 3.9385254 -1071.5778 -1067.6392 - 10200 1.02 0.076457353 2042.1162 122.97997 -5.5239278 3.9582059 -1071.5974 -1067.6392 - 10250 1.025 0.076457364 2059.2177 122.42397 -5.5402625 3.9403105 -1071.5795 -1067.6392 - 10300 1.03 0.076457332 2037.1418 120.82131 -5.5531843 3.8887277 -1071.528 -1067.6392 - 10350 1.035 0.076457305 1953.9125 118.75093 -5.5690263 3.8220908 -1071.4613 -1067.6392 - 10400 1.04 0.076457265 1845.8999 116.97821 -5.5872522 3.7650343 -1071.4043 -1067.6392 - 10450 1.045 0.076457218 1789.9704 116.44416 -5.6054265 3.7478455 -1071.3871 -1067.6392 - 10500 1.05 0.076457227 1790.1722 117.85441 -5.6201726 3.7932355 -1071.4325 -1067.6392 - 10550 1.055 0.076457265 1792.8951 121.26237 -5.6302348 3.9029234 -1071.5422 -1067.6392 - 10600 1.06 0.076457285 1801.2253 126.08926 -5.6408443 4.0582808 -1071.6975 -1067.6392 - 10650 1.065 0.076457276 1848.312 131.30844 -5.6585268 4.2262642 -1071.8655 -1067.6392 - 10700 1.07 0.076457228 1899.189 135.63605 -5.6833 4.3655515 -1072.0048 -1067.6392 - 10750 1.075 0.076457196 1933.4466 137.94816 -5.7116789 4.4399687 -1072.0792 -1067.6392 - 10800 1.08 0.076457209 1952.1407 137.53149 -5.7380474 4.4265577 -1072.0658 -1067.6392 - 10850 1.085 0.076457232 1956.2467 134.36784 -5.7597709 4.3247333 -1071.964 -1067.6392 - 10900 1.09 0.076457254 1935.3183 129.23046 -5.7778262 4.1593827 -1071.7986 -1067.6392 - 10950 1.095 0.07645725 1894.1382 123.56602 -5.7940915 3.9770683 -1071.6163 -1067.6392 - 11000 1.1 0.076457202 1869.9315 119.13104 -5.8115801 3.8343249 -1071.4736 -1067.6392 - 11050 1.105 0.076457157 1872.2105 117.1706 -5.8302554 3.7712266 -1071.4105 -1067.6392 - 11100 1.11 0.076457121 1910.0087 117.93509 -5.8479403 3.7958325 -1071.4351 -1067.6392 - 11150 1.115 0.076457111 1974.5822 120.8604 -5.8628947 3.8899857 -1071.5292 -1067.6392 - 11200 1.12 0.076457152 2017.5386 125.16424 -5.8764671 4.0285084 -1071.6677 -1067.6392 - 11250 1.125 0.076457215 2006.1464 130.14791 -5.8926588 4.1889116 -1071.8281 -1067.6392 - 11300 1.13 0.076457208 1981.6806 134.97307 -5.9111129 4.344213 -1071.9834 -1067.6392 - 11350 1.135 0.076457154 1955.8911 138.78712 -5.9293384 4.4669713 -1072.1062 -1067.6392 - 11400 1.14 0.076457103 1903.025 141.01634 -5.9477992 4.5387205 -1072.178 -1067.6392 - 11450 1.145 0.076457082 1861.8231 141.41934 -5.9709229 4.5516912 -1072.1909 -1067.6392 - 11500 1.15 0.076457105 1864.1 139.85754 -5.999873 4.5014233 -1072.1407 -1067.6392 - 11550 1.155 0.076457135 1864.553 136.29668 -6.0269465 4.3868144 -1072.026 -1067.6392 - 11600 1.16 0.076457167 1838.5238 131.42789 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966.7299 311.62095 -17.191657 10.029762 -1077.669 -1067.6392 - 43450 4.345 0.076456883 971.37208 311.68351 -17.189726 10.031776 -1077.671 -1067.6392 - 43500 4.35 0.076456994 978.85437 307.94316 -17.193481 9.9113896 -1077.5506 -1067.6392 - 43550 4.355 0.076456767 996.27549 302.13712 -17.211228 9.7245177 -1077.3637 -1067.6392 - 43600 4.36 0.076456685 1016.7792 297.0799 -17.235609 9.5617472 -1077.201 -1067.6392 - 43650 4.365 0.076456862 1020.5319 294.98379 -17.245695 9.4942822 -1077.1335 -1067.6392 - 43700 4.37 0.076456832 1016.3483 296.10415 -17.238216 9.530342 -1077.1696 -1067.6392 - 43750 4.375 0.076456643 1012.7306 299.25575 -17.241809 9.6317786 -1077.271 -1067.6392 - 43800 4.38 0.076456789 1005.3285 303.54214 -17.262691 9.7697394 -1077.409 -1067.6392 - 43850 4.385 0.076456982 1003.3326 310.06269 -17.281251 9.9796085 -1077.6188 -1067.6392 - 43900 4.39 0.076456965 987.54044 320.52249 -17.299417 10.316265 -1077.9555 -1067.6392 - 43950 4.395 0.076456761 963.2584 333.20523 -17.330466 10.724469 -1078.3637 -1067.6392 - 44000 4.4 0.076456706 963.73639 342.88698 -17.367857 11.036084 -1078.6753 -1067.6392 - 44050 4.405 0.076456821 986.80537 345.16932 -17.395458 11.109542 -1078.7488 -1067.6392 - 44100 4.41 0.076456831 1009.8445 339.67355 -17.41311 10.932657 -1078.5719 -1067.6392 - 44150 4.415 0.076456785 1014.6601 330.05625 -17.436389 10.623116 -1078.2623 -1067.6392 - 44200 4.42 0.076456797 984.52199 321.8216 -17.48274 10.358078 -1077.9973 -1067.6392 - 44250 4.425 0.076456753 957.80787 317.33913 -17.54731 10.213806 -1077.853 -1067.6392 - 44300 4.43 0.076456643 940.00066 314.53772 -17.596853 10.123641 -1077.7629 -1067.6392 - 44350 4.435 0.076456628 918.4875 312.37225 -17.612235 10.053943 -1077.6932 -1067.6392 - 44400 4.44 0.07645672 913.57846 310.8786 -17.595301 10.005869 -1077.6451 -1067.6392 - 44450 4.445 0.076456761 919.4865 309.82858 -17.561225 9.9720734 -1077.6113 -1067.6392 - 44500 4.45 0.07645674 926.5393 309.78037 -17.534259 9.9705218 -1077.6097 -1067.6392 - 44550 4.455 0.076456708 929.10063 311.77335 -17.538056 10.034667 -1077.6739 -1067.6392 - 44600 4.46 0.076456694 933.10594 315.21765 -17.566473 10.145525 -1077.7848 -1067.6392 - 44650 4.465 0.076456702 926.71966 318.06782 -17.591174 10.23726 -1077.8765 -1067.6392 - 44700 4.47 0.076456707 911.59951 319.12218 -17.602472 10.271195 -1077.9104 -1067.6392 - 44750 4.475 0.076456688 910.70606 318.9204 -17.609049 10.264701 -1077.9039 -1067.6392 - 44800 4.48 0.0764567 905.05917 318.54255 -17.616129 10.252539 -1077.8918 -1067.6392 - 44850 4.485 0.076456621 894.49408 318.42782 -17.623448 10.248847 -1077.8881 -1067.6392 - 44900 4.49 0.076456517 906.7452 318.55777 -17.630547 10.253029 -1077.8923 -1067.6392 - 44950 4.495 0.076456564 912.1438 318.94548 -17.639597 10.265508 -1077.9047 -1067.6392 - 45000 4.5 0.076456621 904.16689 319.6676 -17.650569 10.28875 -1077.928 -1067.6392 - 45050 4.505 0.076456591 906.29138 321.41748 -17.664978 10.345071 -1077.9843 -1067.6392 - 45100 4.51 0.076456544 905.96789 325.06187 -17.678666 10.462369 -1078.1016 -1067.6392 - 45150 4.515 0.076456576 898.50939 330.26103 -17.687185 10.629708 -1078.2689 -1067.6392 - 45200 4.52 0.076456663 905.35412 334.94433 -17.701241 10.780443 -1078.4197 -1067.6392 - 45250 4.525 0.07645673 930.80225 336.07069 -17.72859 10.816696 -1078.4559 -1067.6392 - 45300 4.53 0.076456595 959.3922 331.6008 -17.765016 10.672829 -1078.3121 -1067.6392 - 45350 4.535 0.076456568 984.36318 321.62814 -17.802524 10.351851 -1077.9911 -1067.6392 - 45400 4.54 0.07645668 990.20053 308.8639 -17.836056 9.9410245 -1077.5803 -1067.6392 - 45450 4.545 0.076456648 947.25396 298.78614 -17.865782 9.6166638 -1077.2559 -1067.6392 - 45500 4.55 0.076456577 910.56022 297.55292 -17.905424 9.5769716 -1077.2162 -1067.6392 - 45550 4.555 0.076456563 888.63811 306.74089 -17.960609 9.8726936 -1077.5119 -1067.6392 - 45600 4.56 0.076456599 859.98987 321.07118 -18.005145 10.333925 -1077.9732 -1067.6392 - 45650 4.565 0.076456612 856.19145 333.40125 -18.019594 10.730778 -1078.37 -1067.6392 - 45700 4.57 0.076456557 878.62104 340.06144 -18.020894 10.945141 -1078.5844 -1067.6392 - 45750 4.575 0.076456566 897.45139 340.97037 -18.029395 10.974396 -1078.6136 -1067.6392 - 45800 4.58 0.076456592 900.06632 337.73275 -18.042178 10.870191 -1078.5094 -1067.6392 - 45850 4.585 0.076456653 905.65224 333.13083 -18.060834 10.722074 -1078.3613 -1067.6392 - 45900 4.59 0.076456731 911.50958 329.86483 -18.10231 10.616955 -1078.2562 -1067.6392 - 45950 4.595 0.076456674 934.98117 327.78934 -18.158233 10.550154 -1078.1894 -1067.6392 - 46000 4.6 0.076456573 960.91441 324.26975 -18.195778 10.436874 -1078.0761 -1067.6392 - 46050 4.605 0.076456596 962.59058 317.8452 -18.203481 10.230095 -1077.8693 -1067.6392 - 46100 4.61 0.076456671 960.19967 310.62901 -18.213042 9.9978359 -1077.6371 -1067.6392 - 46150 4.615 0.076456686 958.71855 305.95972 -18.235837 9.8475511 -1077.4868 -1067.6392 - 46200 4.62 0.076456612 966.32277 305.9278 -18.25351 9.8465235 -1077.4858 -1067.6392 - 46250 4.625 0.076456484 976.33095 310.79103 -18.261143 10.00305 -1077.6423 -1067.6392 - 46300 4.63 0.076456455 971.1525 319.21516 -18.262509 10.274188 -1077.9134 -1067.6392 - 46350 4.635 0.076456555 942.98388 329.128 -18.258965 10.59324 -1078.2325 -1067.6392 - 46400 4.64 0.07645659 931.95574 338.94782 -18.258301 10.909299 -1078.5485 -1067.6392 - 46450 4.645 0.076456634 952.04764 347.69672 -18.270432 11.190889 -1078.8301 -1067.6392 - 46500 4.65 0.076456695 954.27972 354.28335 -18.291901 11.402884 -1079.0421 -1067.6392 - 46550 4.655 0.076456718 932.47699 357.80024 -18.314064 11.516078 -1079.1553 -1067.6392 - 46600 4.66 0.076456571 917.15783 358.255 -18.33944 11.530715 -1079.1699 -1067.6392 - 46650 4.665 0.076456487 914.53778 356.10608 -18.373204 11.46155 -1079.1008 -1067.6392 - 46700 4.67 0.07645664 926.29271 351.32545 -18.410415 11.307682 -1078.9469 -1067.6392 - 46750 4.675 0.076456722 955.90982 343.62423 -18.443075 11.059813 -1078.699 -1067.6392 - 46800 4.68 0.076456662 968.52074 333.76849 -18.472665 10.742598 -1078.3818 -1067.6392 - 46850 4.685 0.076456611 960.55547 323.74847 -18.502955 10.420096 -1078.0593 -1067.6392 - 46900 4.69 0.07645658 969.48482 315.29249 -18.530555 10.147933 -1077.7872 -1067.6392 - 46950 4.695 0.076456538 970.41435 309.50703 -18.552649 9.9617239 -1077.601 -1067.6392 - 47000 4.7 0.076456607 973.5826 307.27705 -18.562429 9.8899503 -1077.5292 -1067.6392 - 47050 4.705 0.076456741 971.31274 309.44374 -18.561975 9.9596868 -1077.5989 -1067.6392 - 47100 4.71 0.076456567 974.56171 315.87966 -18.571858 10.166832 -1077.8061 -1067.6392 - 47150 4.715 0.076456487 989.886 324.3948 -18.59552 10.440899 -1078.0801 -1067.6392 - 47200 4.72 0.076456752 991.34022 333.02825 -18.624859 10.718773 -1078.358 -1067.6392 - 47250 4.725 0.076456811 982.33055 341.27988 -18.652892 10.984358 -1078.6236 -1067.6392 - 47300 4.73 0.076456654 969.07699 348.54206 -18.671538 11.218097 -1078.8573 -1067.6392 - 47350 4.735 0.076456603 950.49208 353.80509 -18.681778 11.387491 -1079.0267 -1067.6392 - 47400 4.74 0.076456655 932.53448 356.59027 -18.691148 11.477134 -1079.1164 -1067.6392 - 47450 4.745 0.07645674 914.98082 356.88075 -18.707177 11.486484 -1079.1257 -1067.6392 - 47500 4.75 0.076456846 910.29391 354.25323 -18.733572 11.401915 -1079.0411 -1067.6392 - 47550 4.755 0.076456842 911.79249 348.56319 -18.768858 11.218777 -1078.858 -1067.6392 - 47600 4.76 0.076456764 896.25715 341.13087 -18.817172 10.979562 -1078.6188 -1067.6392 - 47650 4.765 0.076456752 893.56376 333.65355 -18.869281 10.738898 -1078.3781 -1067.6392 - 47700 4.77 0.076456851 923.22366 328.05385 -18.908457 10.558668 -1078.1979 -1067.6392 - 47750 4.775 0.076456872 942.84866 326.28411 -18.929889 10.501707 -1078.1409 -1067.6392 - 47800 4.78 0.076456844 930.32583 328.44034 -18.932985 10.571107 -1078.2103 -1067.6392 - 47850 4.785 0.076456902 912.36756 332.89004 -18.922464 10.714324 -1078.3536 -1067.6392 - 47900 4.79 0.076456964 916.62133 338.11673 -18.919206 10.882549 -1078.5218 -1067.6392 - 47950 4.795 0.076457014 930.75246 342.30195 -18.922007 11.017254 -1078.6565 -1067.6392 - 48000 4.8 0.076457014 936.01421 343.78811 -18.908628 11.065087 -1078.7043 -1067.6392 - 48050 4.805 0.076456953 944.54584 342.44511 -18.878537 11.021862 -1078.6611 -1067.6392 - 48100 4.81 0.076456972 941.98405 339.08691 -18.851545 10.913775 -1078.553 -1067.6392 - 48150 4.815 0.076456898 920.11331 334.61456 -18.839033 10.769829 -1078.4091 -1067.6392 - 48200 4.82 0.076456871 907.83719 330.10701 -18.832157 10.62475 -1078.264 -1067.6392 - 48250 4.825 0.076456918 912.20647 327.58291 -18.826744 10.54351 -1078.1827 -1067.6392 - 48300 4.83 0.07645699 932.39917 329.24117 -18.830768 10.596882 -1078.2361 -1067.6392 - 48350 4.835 0.07645701 945.1163 335.0398 -18.840255 10.783516 -1078.4227 -1067.6392 - 48400 4.84 0.076456836 950.22061 342.35702 -18.841461 11.019026 -1078.6583 -1067.6392 - 48450 4.845 0.0764567 952.16965 348.50659 -18.834984 11.216955 -1078.8562 -1067.6392 - 48500 4.85 0.076456712 955.36854 352.21576 -18.825983 11.336338 -1078.9756 -1067.6392 - 48550 4.855 0.076456801 959.48836 353.76389 -18.820533 11.386165 -1079.0254 -1067.6392 - 48600 4.86 0.076456823 964.22846 354.04554 -18.822337 11.395231 -1079.0345 -1067.6392 - 48650 4.865 0.076456815 974.22885 352.93972 -18.818132 11.359639 -1078.9989 -1067.6392 - 48700 4.87 0.076456877 987.44079 349.70581 -18.807017 11.255553 -1078.8948 -1067.6392 - 48750 4.875 0.076456856 980.80712 344.37973 -18.808379 11.084129 -1078.7234 -1067.6392 - 48800 4.88 0.076456847 965.79638 337.63651 -18.81979 10.867093 -1078.5063 -1067.6392 - 48850 4.885 0.076457001 966.05115 330.7499 -18.830692 10.645442 -1078.2847 -1067.6392 - 48900 4.89 0.076457069 965.02834 325.77373 -18.849924 10.48528 -1078.1245 -1067.6392 - 48950 4.895 0.076456805 951.50135 324.61657 -18.890071 10.448036 -1078.0873 -1067.6392 - 49000 4.9 0.076456678 947.91103 327.27966 -18.934537 10.53375 -1078.173 -1067.6392 - 49050 4.905 0.076456661 958.11234 332.39046 -18.962498 10.698245 -1078.3375 -1067.6392 - 49100 4.91 0.076456829 970.05161 338.47836 -18.976168 10.894189 -1078.5334 -1067.6392 - 49150 4.915 0.07645699 968.15446 343.93729 -18.98603 11.069889 -1078.7091 -1067.6392 - 49200 4.92 0.076456985 960.59968 346.43043 -18.994109 11.150132 -1078.7894 -1067.6392 - 49250 4.925 0.076456928 945.53084 343.0733 -18.986613 11.042081 -1078.6813 -1067.6392 - 49300 4.93 0.076456888 920.51419 333.13647 -18.959986 10.722256 -1078.3615 -1067.6392 - 49350 4.935 0.076456851 907.35436 320.38291 -18.938752 10.311773 -1077.951 -1067.6392 - 49400 4.94 0.07645685 893.81547 310.99739 -18.938412 10.009692 -1077.6489 -1067.6392 - 49450 4.945 0.076456896 870.23823 309.67527 -18.95594 9.9671388 -1077.6064 -1067.6392 - 49500 4.95 0.076456955 872.77052 317.13999 -18.978605 10.207397 -1077.8466 -1067.6392 - 49550 4.955 0.076456967 894.83445 330.73629 -18.98876 10.645004 -1078.2842 -1067.6392 - 49600 4.96 0.076456979 912.1661 346.73247 -18.984428 11.159854 -1078.7991 -1067.6392 - 49650 4.965 0.076456993 915.70238 361.26297 -18.978545 11.627529 -1079.2668 -1067.6392 - 49700 4.97 0.076456983 924.58803 370.71298 -18.984487 11.931685 -1079.5709 -1067.6392 - 49750 4.975 0.076456922 944.17323 372.65166 -18.998747 11.994083 -1079.6333 -1067.6392 - 49800 4.98 0.076456923 948.92864 367.69228 -19.0113 11.834461 -1079.4737 -1067.6392 - 49850 4.985 0.076456921 953.93531 359.51215 -19.018592 11.571177 -1079.2104 -1067.6392 - 49900 4.99 0.076456974 963.60708 351.14054 -19.013112 11.301731 -1078.941 -1067.6392 - 49950 4.995 0.076456997 970.081 343.67798 -19.003119 11.061543 -1078.7008 -1067.6392 - 50000 5 0.076457012 1001.2522 337.57276 -19.005327 10.865041 -1078.5043 -1067.6392 -Loop time of 149.65 on 1 procs for 50000 steps with 250 atoms - -Performance: 2.887 ns/day, 8.314 hours/ns, 334.113 timesteps/s -98.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 56.939 | 56.939 | 56.939 | 0.0 | 38.05 -Neigh | 0.65017 | 0.65017 | 0.65017 | 0.0 | 0.43 -Comm | 1.4958 | 1.4958 | 1.4958 | 0.0 | 1.00 -Output | 37.503 | 37.503 | 37.503 | 0.0 | 25.06 -Modify | 52.788 | 52.788 | 52.788 | 0.0 | 35.27 -Other | | 0.2742 | | | 0.18 - -Nlocal: 250 ave 250 max 250 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1335 ave 1335 max 1335 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7746 ave 7746 max 7746 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 15492 ave 15492 max 15492 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15492 -Ave neighs/atom = 61.968 -Neighbor list builds = 608 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:02:29 diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 deleted file mode 100644 index 6fc3e307f0..0000000000 --- a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 +++ /dev/null @@ -1,1117 +0,0 @@ -LAMMPS (30 Apr 2019) - using 1 OpenMP thread(s) per MPI task -# bcc iron in a 3d periodic box - -clear - using 1 OpenMP thread(s) per MPI task -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice bcc 2.8665 -Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 250 atoms - create_atoms CPU = 0.00056982 secs - -# setting mass, mag. moments, and interactions for bcc iron - -mass 1 55.845 - -set group all spin/random 31 2.2 - 250 settings made for spin/random -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe -pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] - -run 50000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.77337 - ghost atom cutoff = 5.77337 - binsize = 2.88668, bins = 5 5 5 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes -Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng - 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 - 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 -1067.6392 - 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 -1067.6392 - 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 -1067.6392 - 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 -1067.6392 - 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 -1067.6392 - 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 -1067.6392 - 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 -1067.6392 - 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 -1067.6392 - 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 -1067.6392 - 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 -1067.6392 - 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 -1067.6392 - 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 -1067.6392 - 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 -1067.6392 - 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 -1067.6392 - 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 -1067.6392 - 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 -1067.6392 - 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 -1067.6392 - 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 -1067.6392 - 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 -1067.6392 - 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 -1067.6392 - 1050 0.105 0.076457256 6305.9015 54.719414 -1.2794824 1.7611868 -1069.4004 -1067.6392 - 1100 0.11 0.076457222 6165.987 59.01343 -1.2960617 1.8993931 -1069.5386 -1067.6392 - 1150 0.115 0.076457194 5941.7807 63.475298 -1.317859 2.0430017 -1069.6822 -1067.6392 - 1200 0.12 0.076457182 5692.0982 67.036713 -1.3432854 2.1576286 -1069.7969 -1067.6392 - 1250 0.125 0.076457217 5543.1736 68.917405 -1.3719994 2.2181602 -1069.8574 -1067.6392 - 1300 0.13 0.076457263 5507.9968 68.753418 -1.4042339 2.2128821 -1069.8521 -1067.6392 - 1350 0.135 0.076457286 5500.7848 66.608286 -1.4385667 2.1438394 -1069.7831 -1067.6392 - 1400 0.14 0.076457254 5523.456 62.967429 -1.4712143 2.0266556 -1069.6659 -1067.6392 - 1450 0.145 0.076457188 5501.5777 58.75732 -1.4990458 1.89115 -1069.5304 -1067.6392 - 1500 0.15 0.076457175 5324.4931 55.246308 -1.5236774 1.7781453 -1069.4174 -1067.6392 - 1550 0.155 0.076457234 5025.5908 53.607297 -1.5492947 1.7253925 -1069.3646 -1067.6392 - 1600 0.16 0.076457297 4742.9546 54.443418 -1.5785798 1.7523036 -1069.3915 -1067.6392 - 1650 0.165 0.076457321 4558.083 57.572305 -1.6113848 1.8530093 -1069.4922 -1067.6392 - 1700 0.17 0.076457304 4479.4352 62.073307 -1.6443595 1.9978776 -1069.6371 -1067.6392 - 1750 0.175 0.076457272 4520.5577 66.677964 -1.6742729 2.146082 -1069.7853 -1067.6392 - 1800 0.18 0.076457253 4659.9114 70.277293 -1.7021557 2.2619292 -1069.9012 -1067.6392 - 1850 0.185 0.076457257 4734.1597 72.135028 -1.7307798 2.3217219 -1069.961 -1067.6392 - 1900 0.19 0.076457279 4632.2637 71.873382 -1.7598165 2.3133006 -1069.9525 -1067.6392 - 1950 0.195 0.076457276 4496.6621 69.52131 -1.7866398 2.2375973 -1069.8768 -1067.6392 - 2000 0.2 0.076457276 4507.4594 65.61098 -1.8106776 2.1117403 -1069.751 -1067.6392 - 2050 0.205 0.076457288 4652.9279 61.016261 -1.8317479 1.9638557 -1069.6031 -1067.6392 - 2100 0.21 0.076457307 4738.4188 56.745795 -1.8489776 1.8264074 -1069.4656 -1067.6392 - 2150 0.215 0.076457279 4643.423 53.837376 -1.8647516 1.7327977 -1069.372 -1067.6392 - 2200 0.22 0.076457215 4517.9871 53.044053 -1.8828305 1.707264 -1069.3465 -1067.6392 - 2250 0.225 0.07645717 4436.4399 54.521839 -1.9038753 1.7548277 -1069.3941 -1067.6392 - 2300 0.23 0.076457132 4318.8261 57.895634 -1.9276454 1.8634159 -1069.5026 -1067.6392 - 2350 0.235 0.076457114 4148.8616 62.484473 -1.9559372 2.0111113 -1069.6503 -1067.6392 - 2400 0.24 0.076457144 4014.8498 67.404243 -1.9902034 2.1694579 -1069.8087 -1067.6392 - 2450 0.245 0.076457189 4004.017 71.654167 -2.0278558 2.306245 -1069.9455 -1067.6392 - 2500 0.25 0.076457202 4109.5497 74.379393 -2.0629968 2.3939585 -1070.0332 -1067.6392 - 2550 0.255 0.076457205 4251.6933 75.255112 -2.0918484 2.4221442 -1070.0614 -1067.6392 - 2600 0.26 0.076457208 4320.6876 74.700611 -2.1169691 2.4042972 -1070.0435 -1067.6392 - 2650 0.265 0.076457197 4297.5527 73.627823 -2.143 2.3697686 -1070.009 -1067.6392 - 2700 0.27 0.076457213 4198.4852 72.957211 -2.1702374 2.3481845 -1069.9874 -1067.6392 - 2750 0.275 0.076457256 4019.2384 73.353574 -2.1967187 2.3609417 -1070.0002 -1067.6392 - 2800 0.28 0.076457288 3867.2492 75.083781 -2.2227117 2.4166298 -1070.0559 -1067.6392 - 2850 0.285 0.076457302 3879.8471 77.82546 -2.2488766 2.5048728 -1070.1441 -1067.6392 - 2900 0.29 0.076457321 4003.8986 80.741745 -2.2742584 2.5987357 -1070.238 -1067.6392 - 2950 0.295 0.076457347 4026.6754 82.934399 -2.3001834 2.669308 -1070.3085 -1067.6392 - 3000 0.3 0.076457334 3857.2183 83.701738 -2.3291113 2.6940054 -1070.3332 -1067.6392 - 3050 0.305 0.076457295 3640.7581 82.615991 -2.3614721 2.6590598 -1070.2983 -1067.6392 - 3100 0.31 0.07645725 3489.102 79.573679 -2.3943974 2.5611406 -1070.2004 -1067.6392 - 3150 0.315 0.076457232 3396.4301 74.896125 -2.4236621 2.4105899 -1070.0498 -1067.6392 - 3200 0.32 0.076457259 3378.11 69.450128 -2.4483292 2.2353063 -1069.8745 -1067.6392 - 3250 0.325 0.076457289 3463.7734 64.542714 -2.4729224 2.0773573 -1069.7166 -1067.6392 - 3300 0.33 0.076457318 3637.4971 61.346221 -2.500303 1.9744757 -1069.6137 -1067.6392 - 3350 0.335 0.076457361 3833.5389 60.346704 -2.5252732 1.9423055 -1069.5815 -1067.6392 - 3400 0.34 0.076457387 3965.2081 61.464125 -2.5426842 1.9782706 -1069.6175 -1067.6392 - 3450 0.345 0.076457375 3976.7956 64.41797 -2.5565409 2.0733424 -1069.7126 -1067.6392 - 3500 0.35 0.076457371 3862.8334 68.714547 -2.5743062 2.211631 -1069.8509 -1067.6392 - 3550 0.355 0.076457375 3697.284 73.534942 -2.5974674 2.3667792 -1070.006 -1067.6392 - 3600 0.36 0.076457362 3575.9012 77.902682 -2.6209385 2.5073583 -1070.1466 -1067.6392 - 3650 0.365 0.076457345 3550.0667 81.043684 -2.6394846 2.6084539 -1070.2477 -1067.6392 - 3700 0.37 0.076457309 3535.0981 82.730976 -2.65464 2.6627607 -1070.302 -1067.6392 - 3750 0.375 0.076457309 3444.1795 83.322515 -2.6736085 2.6817998 -1070.321 -1067.6392 - 3800 0.38 0.076457348 3323.7191 83.436143 -2.7008525 2.685457 -1070.3247 -1067.6392 - 3850 0.385 0.076457368 3252.5404 83.62535 -2.7353937 2.6915468 -1070.3308 -1067.6392 - 3900 0.39 0.076457344 3219.5349 84.088597 -2.7722909 2.7064568 -1070.3457 -1067.6392 - 3950 0.395 0.076457316 3210.4164 84.636475 -2.8060651 2.7240906 -1070.3633 -1067.6392 - 4000 0.4 0.076457319 3223.9708 85.042888 -2.8352998 2.7371713 -1070.3764 -1067.6392 - 4050 0.405 0.076457335 3232.7108 85.266853 -2.8607963 2.7443798 -1070.3836 -1067.6392 - 4100 0.41 0.076457314 3206.1428 85.444074 -2.8837721 2.7500838 -1070.3893 -1067.6392 - 4150 0.415 0.076457325 3146.4589 85.771643 -2.9074131 2.7606269 -1070.3999 -1067.6392 - 4200 0.42 0.076457395 3092.6283 86.24875 -2.9341331 2.775983 -1070.4152 -1067.6392 - 4250 0.425 0.07645742 3103.0319 86.563557 -2.9622203 2.7861153 -1070.4253 -1067.6392 - 4300 0.43 0.076457425 3116.9053 86.320099 -2.9880208 2.7782794 -1070.4175 -1067.6392 - 4350 0.435 0.076457427 3061.2259 85.306966 -3.0085539 2.7456709 -1070.3849 -1067.6392 - 4400 0.44 0.076457432 3033.5229 83.703441 -3.0243431 2.6940602 -1070.3333 -1067.6392 - 4450 0.445 0.076457411 3042.5167 82.058057 -3.0397518 2.6411023 -1070.2803 -1067.6392 - 4500 0.45 0.076457387 2994.5161 81.002427 -3.0597817 2.607126 -1070.2464 -1067.6392 - 4550 0.455 0.076457413 2868.381 80.936403 -3.086593 2.605001 -1070.2442 -1067.6392 - 4600 0.46 0.076457454 2716.5128 81.904984 -3.1192161 2.6361755 -1070.2754 -1067.6392 - 4650 0.465 0.076457402 2628.691 83.537981 -3.1529675 2.6887347 -1070.328 -1067.6392 - 4700 0.47 0.076457327 2609.7253 85.196185 -3.1819342 2.7421053 -1070.3813 -1067.6392 - 4750 0.475 0.076457328 2604.4797 86.479192 -3.2088497 2.7833999 -1070.4226 -1067.6392 - 4800 0.48 0.076457385 2610.7583 87.294321 -3.242028 2.8096355 -1070.4489 -1067.6392 - 4850 0.485 0.076457398 2649.7853 87.477655 -3.2810534 2.8155362 -1070.4548 -1067.6392 - 4900 0.49 0.076457371 2678.8351 86.820207 -3.3154833 2.7943757 -1070.4336 -1067.6392 - 4950 0.495 0.076457344 2687.924 85.543066 -3.3381845 2.75327 -1070.3925 -1067.6392 - 5000 0.5 0.076457351 2720.6587 84.363474 -3.3508261 2.7153039 -1070.3545 -1067.6392 - 5050 0.505 0.076457408 2755.8292 84.030245 -3.3582878 2.7045787 -1070.3438 -1067.6392 - 5100 0.51 0.076457454 2753.2313 84.932962 -3.3648805 2.7336333 -1070.3729 -1067.6392 - 5150 0.515 0.076457453 2706.7195 86.928397 -3.3711152 2.7978579 -1070.4371 -1067.6392 - 5200 0.52 0.076457474 2678.177 89.583728 -3.3768576 2.8833218 -1070.5226 -1067.6392 - 5250 0.525 0.076457519 2699.6154 92.51484 -3.3860255 2.9776619 -1070.6169 -1067.6392 - 5300 0.53 0.076457531 2703.409 95.385751 -3.4040809 3.0700644 -1070.7093 -1067.6392 - 5350 0.535 0.076457501 2642.6927 97.779641 -3.4335521 3.1471136 -1070.7863 -1067.6392 - 5400 0.54 0.076457502 2536.3506 99.09318 -3.4686216 3.1893909 -1070.8286 -1067.6392 - 5450 0.545 0.076457526 2496.939 98.768917 -3.4975315 3.1789543 -1070.8182 -1067.6392 - 5500 0.55 0.07645752 2590.2956 96.816601 -3.5146308 3.1161175 -1070.7554 -1067.6392 - 5550 0.555 0.07645751 2736.468 93.934193 -3.5252273 3.0233449 -1070.6626 -1067.6392 - 5600 0.56 0.076457511 2852.5253 91.119522 -3.5395987 2.9327525 -1070.572 -1067.6392 - 5650 0.565 0.07645752 2911.6956 89.034641 -3.5601373 2.865649 -1070.5049 -1067.6392 - 5700 0.57 0.076457504 2872.1071 87.822315 -3.5786029 2.8266294 -1070.4659 -1067.6392 - 5750 0.575 0.076457514 2742.4368 87.594068 -3.5903293 2.8192831 -1070.4585 -1067.6392 - 5800 0.58 0.076457541 2620.8059 88.56771 -3.5997031 2.8506205 -1070.4899 -1067.6392 - 5850 0.585 0.076457558 2577.6659 90.685494 -3.6121768 2.918783 -1070.558 -1067.6392 - 5900 0.59 0.076457556 2603.2365 93.377823 -3.6265073 3.0054377 -1070.6447 -1067.6392 - 5950 0.595 0.076457545 2622.1463 95.785547 -3.6355062 3.0829322 -1070.7222 -1067.6392 - 6000 0.6 0.076457592 2584.5093 97.370119 -3.6379265 3.1339328 -1070.7732 -1067.6392 - 6050 0.605 0.076457628 2511.2983 98.197844 -3.6436108 3.1605738 -1070.7998 -1067.6392 - 6100 0.61 0.076457605 2460.1937 98.607325 -3.6641337 3.1737533 -1070.813 -1067.6392 - 6150 0.615 0.076457552 2425.1581 98.777199 -3.7023507 3.1792208 -1070.8185 -1067.6392 - 6200 0.62 0.076457529 2378.858 98.671036 -3.7529167 3.1758039 -1070.815 -1067.6392 - 6250 0.625 0.076457536 2373.6174 98.176109 -3.8075652 3.1598743 -1070.7991 -1067.6392 - 6300 0.63 0.076457584 2457.9895 97.287993 -3.8600038 3.1312896 -1070.7705 -1067.6392 - 6350 0.635 0.076457603 2571.5862 96.270876 -3.9092349 3.0985529 -1070.7378 -1067.6392 - 6400 0.64 0.076457558 2610.0136 95.435972 -3.9541069 3.0716808 -1070.7109 -1067.6392 - 6450 0.645 0.076457543 2587.7608 94.898692 -3.9898247 3.0543881 -1070.6936 -1067.6392 - 6500 0.65 0.076457571 2592.7016 94.731712 -4.0156706 3.0490137 -1070.6882 -1067.6392 - 6550 0.655 0.076457601 2601.6484 95.02635 -4.0381241 3.0584968 -1070.6977 -1067.6392 - 6600 0.66 0.076457634 2566.7083 95.637112 -4.0616073 3.0781547 -1070.7174 -1067.6392 - 6650 0.665 0.076457648 2514.9403 96.272248 -4.0866876 3.098597 -1070.7378 -1067.6392 - 6700 0.67 0.076457667 2469.8797 96.811623 -4.1148391 3.1159572 -1070.7552 -1067.6392 - 6750 0.675 0.076457679 2455.7631 97.232703 -4.1435988 3.12951 -1070.7687 -1067.6392 - 6800 0.68 0.076457673 2468.7416 97.598183 -4.1658052 3.1412733 -1070.7805 -1067.6392 - 6850 0.685 0.076457641 2449.95 98.364331 -4.1815152 3.1659323 -1070.8052 -1067.6392 - 6900 0.69 0.076457591 2353.8808 100.13602 -4.1974936 3.2229556 -1070.8622 -1067.6392 - 6950 0.695 0.076457574 2209.815 103.01374 -4.2144943 3.3155771 -1070.9548 -1067.6392 - 7000 0.7 0.07645757 2076.4955 106.68046 -4.2313525 3.4335935 -1071.0728 -1067.6392 - 7050 0.705 0.076457532 2018.5608 110.71726 -4.2520006 3.5635208 -1071.2028 -1067.6392 - 7100 0.71 0.076457492 2066.0289 114.55462 -4.2812097 3.6870294 -1071.3263 -1067.6392 - 7150 0.715 0.07645748 2155.5953 117.31153 -4.3158511 3.7757627 -1071.415 -1067.6392 - 7200 0.72 0.076457494 2209.404 118.11478 -4.3476294 3.8016159 -1071.4408 -1067.6392 - 7250 0.725 0.076457549 2217.455 116.73546 -4.3751645 3.7572213 -1071.3965 -1067.6392 - 7300 0.73 0.076457599 2194.7896 113.55484 -4.4007803 3.6548507 -1071.2941 -1067.6392 - 7350 0.735 0.07645757 2162.9678 109.25541 -4.4240013 3.5164702 -1071.1557 -1067.6392 - 7400 0.74 0.076457504 2179.1755 104.7762 -4.4454261 3.3723033 -1071.0115 -1067.6392 - 7450 0.745 0.076457518 2259.3755 101.07852 -4.4663804 3.2532905 -1070.8925 -1067.6392 - 7500 0.75 0.076457572 2343.5728 98.882923 -4.4874367 3.1826236 -1070.8219 -1067.6392 - 7550 0.755 0.076457589 2398.3228 98.458717 -4.5060637 3.1689702 -1070.8082 -1067.6392 - 7600 0.76 0.076457555 2420.6576 99.703599 -4.5200762 3.2090377 -1070.8483 -1067.6392 - 7650 0.765 0.076457552 2412.3104 102.42619 -4.5351178 3.2966665 -1070.9359 -1067.6392 - 7700 0.77 0.076457571 2388.742 106.24497 -4.5597331 3.4195769 -1071.0588 -1067.6392 - 7750 0.775 0.076457574 2379.8392 110.33126 -4.5953993 3.5510971 -1071.1903 -1067.6392 - 7800 0.78 0.076457547 2387.9692 113.47154 -4.6333122 3.6521696 -1071.2914 -1067.6392 - 7850 0.785 0.076457584 2375.3173 114.64931 -4.6633154 3.6900771 -1071.3293 -1067.6392 - 7900 0.79 0.076457607 2347.9452 113.52456 -4.6810365 3.6538759 -1071.2931 -1067.6392 - 7950 0.795 0.076457576 2325.3437 110.51925 -4.6879165 3.5571478 -1071.1964 -1067.6392 - 8000 0.8 0.076457576 2298.9574 106.80135 -4.6933853 3.4374844 -1071.0767 -1067.6392 - 8050 0.805 0.076457591 2279.7296 103.7714 -4.7072185 3.339963 -1070.9792 -1067.6392 - 8100 0.81 0.076457594 2277.4281 102.48909 -4.7324485 3.298691 -1070.9379 -1067.6392 - 8150 0.815 0.076457634 2249.9673 103.46477 -4.7678493 3.3300941 -1070.9693 -1067.6392 - 8200 0.82 0.076457642 2192.5499 106.44615 -4.8061066 3.4260518 -1071.0653 -1067.6392 - 8250 0.825 0.076457605 2153.4317 110.64954 -4.8384076 3.5613412 -1071.2006 -1067.6392 - 8300 0.83 0.07645754 2141.4131 115.25212 -4.8632501 3.709479 -1071.3487 -1067.6392 - 8350 0.835 0.076457494 2140.5445 119.40588 -4.8830278 3.8431708 -1071.4824 -1067.6392 - 8400 0.84 0.076457514 2137.788 122.1619 -4.8981204 3.9318754 -1071.5711 -1067.6392 - 8450 0.845 0.076457574 2137.0667 122.97752 -4.9139635 3.958127 -1071.5974 -1067.6392 - 8500 0.85 0.076457574 2145.0503 121.91147 -4.9379125 3.9238154 -1071.563 -1067.6392 - 8550 0.855 0.076457593 2147.0889 119.37696 -4.9688875 3.84224 -1071.4815 -1067.6392 - 8600 0.86 0.07645763 2081.6527 116.07646 -5.0006593 3.736011 -1071.3752 -1067.6392 - 8650 0.865 0.076457595 1962.5911 112.96131 -5.0308687 3.6357476 -1071.275 -1067.6392 - 8700 0.87 0.076457564 1869.6563 110.95387 -5.0615711 3.5711363 -1071.2104 -1067.6392 - 8750 0.875 0.076457589 1834.0748 110.57729 -5.0928561 3.5590158 -1071.1982 -1067.6392 - 8800 0.88 0.076457596 1854.43 111.81118 -5.1197787 3.5987297 -1071.238 -1067.6392 - 8850 0.885 0.076457575 1865.6826 114.38971 -5.1401001 3.6817215 -1071.321 -1067.6392 - 8900 0.89 0.076457601 1833.0206 117.96559 -5.1581048 3.796814 -1071.436 -1067.6392 - 8950 0.895 0.076457671 1792.8832 121.88891 -5.1778019 3.9230893 -1071.5623 -1067.6392 - 9000 0.9 0.076457726 1758.5023 125.25302 -5.2006688 4.0313657 -1071.6706 -1067.6392 - 9050 0.905 0.076457731 1735.1309 127.17393 -5.2254334 4.0931918 -1071.7324 -1067.6392 - 9100 0.91 0.076457741 1762.187 127.10436 -5.2491072 4.0909526 -1071.7302 -1067.6392 - 9150 0.915 0.076457708 1843.8804 124.99484 -5.2685152 4.0230558 -1071.6623 -1067.6392 - 9200 0.92 0.076457667 1957.8234 121.30407 -5.2827478 3.9042658 -1071.5435 -1067.6392 - 9250 0.925 0.076457686 2062.5914 117.02709 -5.2984278 3.7666077 -1071.4058 -1067.6392 - 9300 0.93 0.076457701 2105.5399 113.37476 -5.3254121 3.6490547 -1071.2883 -1067.6392 - 9350 0.935 0.076457698 2097.1011 111.14541 -5.3634987 3.5773012 -1071.2165 -1067.6392 - 9400 0.94 0.076457691 2074.0275 110.80542 -5.4086147 3.5663585 -1071.2056 -1067.6392 - 9450 0.945 0.076457741 2084.2231 112.48714 -5.4565921 3.6204859 -1071.2597 -1067.6392 - 9500 0.95 0.076457742 2098.9606 115.74433 -5.4989221 3.725321 -1071.3646 -1067.6392 - 9550 0.955 0.07645769 2076.1518 119.81614 -5.5288469 3.8563755 -1071.4956 -1067.6392 - 9600 0.96 0.076457671 2028.8268 123.94506 -5.5445735 3.989268 -1071.6285 -1067.6392 - 9650 0.965 0.0764577 2001.4552 127.5336 -5.548578 4.104768 -1071.744 -1067.6392 - 9700 0.97 0.076457704 1998.3789 130.13306 -5.5456805 4.1884336 -1071.8277 -1067.6392 - 9750 0.975 0.076457717 1975.232 131.4781 -5.5424564 4.2317247 -1071.871 -1067.6392 - 9800 0.98 0.076457754 1943.5946 131.52534 -5.543939 4.2332452 -1071.8725 -1067.6392 - 9850 0.985 0.076457767 1925.7258 130.61182 -5.5541538 4.2038429 -1071.8431 -1067.6392 - 9900 0.99 0.076457768 1912.4426 129.30485 -5.5732953 4.1617771 -1071.801 -1067.6392 - 9950 0.995 0.07645781 1906.7982 128.04744 -5.5944645 4.1213064 -1071.7605 -1067.6392 - 10000 1 0.076457853 1902.6667 127.24846 -5.6139316 4.0955905 -1071.7348 -1067.6392 - 10050 1.005 0.076457894 1903.6495 127.22624 -5.6350055 4.0948754 -1071.7341 -1067.6392 - 10100 1.01 0.076457899 1913.5279 127.69735 -5.6543581 4.1100384 -1071.7493 -1067.6392 - 10150 1.015 0.076457799 1907.6348 128.06173 -5.6658197 4.1217662 -1071.761 -1067.6392 - 10200 1.02 0.076457733 1899.2476 128.11218 -5.6733688 4.12339 -1071.7626 -1067.6392 - 10250 1.025 0.076457747 1895.8986 127.94169 -5.6840919 4.1179026 -1071.7571 -1067.6392 - 10300 1.03 0.076457816 1877.4598 127.6041 -5.7004798 4.107037 -1071.7463 -1067.6392 - 10350 1.035 0.076457876 1829.2074 127.11751 -5.7241722 4.0913757 -1071.7306 -1067.6392 - 10400 1.04 0.076457884 1806.0757 126.48167 -5.756364 4.0709108 -1071.7101 -1067.6392 - 10450 1.045 0.076457869 1822.1953 125.5947 -5.7930905 4.042363 -1071.6816 -1067.6392 - 10500 1.05 0.076457879 1827.9173 124.33858 -5.8252681 4.0019336 -1071.6412 -1067.6392 - 10550 1.055 0.076457858 1812.1963 122.79649 -5.8435788 3.9523004 -1071.5915 -1067.6392 - 10600 1.06 0.076457791 1797.2949 121.53225 -5.8488847 3.9116096 -1071.5508 -1067.6392 - 10650 1.065 0.076457757 1775.25 121.32451 -5.8518555 3.9049236 -1071.5442 -1067.6392 - 10700 1.07 0.076457792 1740.3273 122.44046 -5.8607258 3.9408413 -1071.5801 -1067.6392 - 10750 1.075 0.076457855 1729.7945 124.41086 -5.8780857 4.0042601 -1071.6435 -1067.6392 - 10800 1.08 0.076457901 1741.2893 126.28784 -5.9016509 4.0646721 -1071.7039 -1067.6392 - 10850 1.085 0.076457859 1751.6811 127.09185 -5.9236888 4.0905498 -1071.7298 -1067.6392 - 10900 1.09 0.076457795 1764.679 126.41883 -5.937278 4.0688881 -1071.7081 -1067.6392 - 10950 1.095 0.07645779 1769.3986 124.77704 -5.9433211 4.0160458 -1071.6553 -1067.6392 - 11000 1.1 0.076457827 1761.3552 123.29516 -5.9478426 3.9683506 -1071.6076 -1067.6392 - 11050 1.105 0.076457857 1751.4218 123.17488 -5.9566275 3.9644792 -1071.6037 -1067.6392 - 11100 1.11 0.076457863 1726.8666 125.22443 -5.9741936 4.0304456 -1071.6697 -1067.6392 - 11150 1.115 0.076457878 1735.2828 129.42028 -6.0014992 4.1654923 -1071.8047 -1067.6392 - 11200 1.12 0.076457903 1805.6904 134.81633 -6.0340926 4.3391683 -1071.9784 -1067.6392 - 11250 1.125 0.076457923 1847.8249 139.98198 -6.0631111 4.5054288 -1072.1447 -1067.6392 - 11300 1.13 0.076457865 1818.7912 143.90555 -6.0856034 4.6317119 -1072.2709 -1067.6392 - 11350 1.135 0.076457825 1798.9525 146.44555 -6.1101917 4.7134638 -1072.3527 -1067.6392 - 11400 1.14 0.076457815 1837.1775 147.67989 -6.1418356 4.7531917 -1072.3924 -1067.6392 - 11450 1.145 0.076457893 1909.6101 147.41836 -6.1737085 4.7447744 -1072.384 -1067.6392 - 11500 1.15 0.076457962 1946.7114 145.59364 -6.1998495 4.6860443 -1072.3253 -1067.6392 - 11550 1.155 0.076457957 1967.998 142.69304 -6.2256371 4.5926863 -1072.2319 -1067.6392 - 11600 1.16 0.076457903 2034.228 139.43936 -6.2585164 4.4879639 -1072.1272 -1067.6392 - 11650 1.165 0.076457847 2063.6908 136.1161 -6.2925345 4.3810023 -1072.0202 -1067.6392 - 11700 1.17 0.076457857 1990.1311 132.80435 -6.3184969 4.2744111 -1071.9136 -1067.6392 - 11750 1.175 0.076457901 1933.95 129.89649 -6.3394362 4.1808193 -1071.8201 -1067.6392 - 11800 1.18 0.076457953 1947.2099 127.68121 -6.3585167 4.1095189 -1071.7488 -1067.6392 - 11850 1.185 0.076457986 1940.4995 126.35451 -6.3779087 4.0668179 -1071.706 -1067.6392 - 11900 1.19 0.076457947 1896.3696 126.25109 -6.4040311 4.0634894 -1071.7027 -1067.6392 - 11950 1.195 0.076457956 1843.5682 127.5666 -6.4410172 4.1058301 -1071.7451 -1067.6392 - 12000 1.2 0.076457964 1811.4472 130.04643 -6.4846233 4.1856452 -1071.8249 -1067.6392 - 12050 1.205 0.076457972 1814.5828 133.04634 -6.5254215 4.2821996 -1071.9214 -1067.6392 - 12100 1.21 0.076457967 1813.6628 135.85077 -6.5555239 4.3724623 -1072.0117 -1067.6392 - 12150 1.215 0.076457935 1806.3763 138.19822 -6.5770911 4.448017 -1072.0872 -1067.6392 - 12200 1.22 0.076457946 1794.9644 140.31834 -6.5982636 4.5162546 -1072.1555 -1067.6392 - 12250 1.225 0.076457982 1772.5404 142.42677 -6.6192794 4.5841162 -1072.2233 -1067.6392 - 12300 1.23 0.076457963 1753.3843 144.61375 -6.6346864 4.6545058 -1072.2937 -1067.6392 - 12350 1.235 0.076457949 1737.1545 146.94235 -6.6429412 4.7294536 -1072.3687 -1067.6392 - 12400 1.24 0.076457977 1726.207 149.46271 -6.6518876 4.8105732 -1072.4498 -1067.6392 - 12450 1.245 0.076457983 1731.0662 151.80715 -6.6670425 4.8860309 -1072.5253 -1067.6392 - 12500 1.25 0.076457915 1760.4467 153.07641 -6.6813282 4.9268832 -1072.5661 -1067.6392 - 12550 1.255 0.076457879 1799.0622 152.72464 -6.6918933 4.9155611 -1072.5548 -1067.6392 - 12600 1.26 0.076457914 1822.2254 151.04918 -6.710248 4.861635 -1072.5009 -1067.6392 - 12650 1.265 0.07645795 1816.7324 148.37072 -6.7389019 4.7754268 -1072.4147 -1067.6392 - 12700 1.27 0.076457955 1812.8602 144.86733 -6.7666889 4.6626674 -1072.3019 -1067.6392 - 12750 1.275 0.076457984 1810.7634 141.22215 -6.788381 4.5453446 -1072.1846 -1067.6392 - 12800 1.28 0.076458017 1784.5198 138.39541 -6.8065328 4.4543636 -1072.0936 -1067.6392 - 12850 1.285 0.076458007 1723.1734 136.86317 -6.8200203 4.4050473 -1072.0443 -1067.6392 - 12900 1.29 0.076457981 1676.1889 136.77495 -6.8278227 4.4022078 -1072.0414 -1067.6392 - 12950 1.295 0.07645799 1686.883 138.26769 -6.8341741 4.4502528 -1072.0895 -1067.6392 - 13000 1.3 0.076458 1750.0412 141.08411 -6.841283 4.5409017 -1072.1801 -1067.6392 - 13050 1.305 0.076457933 1814.788 144.61706 -6.8510949 4.6546122 -1072.2938 -1067.6392 - 13100 1.31 0.076457918 1840.2708 148.22464 -6.8662706 4.770725 -1072.41 -1067.6392 - 13150 1.315 0.07645799 1855.2415 151.3832 -6.8883549 4.8723856 -1072.5116 -1067.6392 - 13200 1.32 0.076458049 1867.3248 153.53322 -6.9142169 4.9415857 -1072.5808 -1067.6392 - 13250 1.325 0.076458096 1847.9049 154.02873 -6.9377296 4.9575343 -1072.5968 -1067.6392 - 13300 1.33 0.076458112 1840.483 152.42018 -6.9562822 4.9057618 -1072.545 -1067.6392 - 13350 1.335 0.076458098 1855.9464 148.69839 -6.970188 4.7859732 -1072.4252 -1067.6392 - 13400 1.34 0.07645806 1820.6867 143.5401 -6.9830712 4.6199497 -1072.2592 -1067.6392 - 13450 1.345 0.076457976 1745.2435 138.19145 -6.9989611 4.4477992 -1072.087 -1067.6392 - 13500 1.35 0.076457963 1697.5473 133.92117 -7.0152512 4.310357 -1071.9496 -1067.6392 - 13550 1.355 0.076458016 1684.8882 131.80734 -7.0311044 4.2423215 -1071.8816 -1067.6392 - 13600 1.36 0.076458061 1708.2521 132.4772 -7.051885 4.2638815 -1071.9031 -1067.6392 - 13650 1.365 0.07645807 1723.4416 135.53906 -7.0750853 4.36243 -1072.0017 -1067.6392 - 13700 1.37 0.07645806 1706.999 139.94405 -7.0945976 4.5042079 -1072.1434 -1067.6392 - 13750 1.375 0.076458036 1712.8033 144.85597 -7.1159258 4.6623018 -1072.3015 -1067.6392 - 13800 1.38 0.076457971 1751.0123 149.63395 -7.1458169 4.8160849 -1072.4553 -1067.6392 - 13850 1.385 0.076458021 1772.9962 153.59227 -7.1786728 4.9434865 -1072.5827 -1067.6392 - 13900 1.39 0.076458106 1773.7385 156.28506 -7.2050465 5.030156 -1072.6694 -1067.6392 - 13950 1.395 0.076458102 1748.7335 157.81358 -7.2259294 5.0793525 -1072.7186 -1067.6392 - 14000 1.4 0.076458031 1718.5394 158.78508 -7.2557377 5.110621 -1072.7499 -1067.6392 - 14050 1.405 0.076457985 1759.6811 159.6226 -7.3026227 5.1375772 -1072.7768 -1067.6392 - 14100 1.41 0.076457949 1848.058 160.13835 -7.353886 5.154177 -1072.7934 -1067.6392 - 14150 1.415 0.07645791 1902.6843 160.00219 -7.387799 5.1497946 -1072.789 -1067.6392 - 14200 1.42 0.076457928 1921.0383 159.34446 -7.3946089 5.1286251 -1072.7679 -1067.6392 - 14250 1.425 0.076458016 1906.9383 158.81344 -7.3863965 5.111534 -1072.7508 -1067.6392 - 14300 1.43 0.076458065 1861.3283 158.866 -7.3810737 5.1132253 -1072.7525 -1067.6392 - 14350 1.435 0.076458033 1831.4331 159.34444 -7.3867848 5.1286245 -1072.7679 -1067.6392 - 14400 1.44 0.076457975 1816.0391 159.7047 -7.4029452 5.1402197 -1072.7795 -1067.6392 - 14450 1.445 0.076457983 1762.1574 159.29777 -7.4235285 5.1271223 -1072.7664 -1067.6392 - 14500 1.45 0.076458063 1709.2993 157.82112 -7.4454745 5.0795953 -1072.7188 -1067.6392 - 14550 1.455 0.076458051 1677.4867 155.54554 -7.4726077 5.0063538 -1072.6456 -1067.6392 - 14600 1.46 0.076457997 1654.1484 152.98432 -7.507262 4.9239192 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-1077.7168 -1067.6392 - 47600 4.76 0.076458768 999.59926 319.59121 -17.94301 10.286291 -1077.9255 -1067.6392 - 47650 4.765 0.07645894 987.28899 327.28821 -17.990152 10.534025 -1078.1733 -1067.6392 - 47700 4.77 0.076459039 970.5822 333.98868 -18.025704 10.749685 -1078.3889 -1067.6392 - 47750 4.775 0.076458976 960.77569 337.1295 -18.039516 10.850774 -1078.49 -1067.6392 - 47800 4.78 0.076458945 970.90315 335.79522 -18.031317 10.80783 -1078.4471 -1067.6392 - 47850 4.785 0.07645907 982.20263 331.08028 -18.021902 10.656076 -1078.2953 -1067.6392 - 47900 4.79 0.076459119 990.67784 324.66683 -18.027289 10.449654 -1078.0889 -1067.6392 - 47950 4.795 0.076459083 998.43821 318.73987 -18.04994 10.25889 -1077.8981 -1067.6392 - 48000 4.8 0.076459069 1008.9151 315.53792 -18.077243 10.155833 -1077.7951 -1067.6392 - 48050 4.805 0.076458972 1028.1309 316.51509 -18.096678 10.187284 -1077.8265 -1067.6392 - 48100 4.81 0.076458972 1046.4248 321.4715 -18.10541 10.34681 -1077.986 -1067.6392 - 48150 4.815 0.076458847 1072.5091 328.3071 -18.108273 10.566819 -1078.2061 -1067.6392 - 48200 4.82 0.076458729 1115.3266 334.27433 -18.108253 10.758879 -1078.3981 -1067.6392 - 48250 4.825 0.076458863 1132.7705 338.0335 -18.108395 10.879871 -1078.5191 -1067.6392 - 48300 4.83 0.076458983 1104.4857 340.31669 -18.122648 10.953357 -1078.5926 -1067.6392 - 48350 4.835 0.076458942 1068.6895 341.52058 -18.147861 10.992105 -1078.6313 -1067.6392 - 48400 4.84 0.076458895 1050.2826 340.59905 -18.165876 10.962445 -1078.6017 -1067.6392 - 48450 4.845 0.076458979 1048.172 336.60118 -18.175839 10.83377 -1078.473 -1067.6392 - 48500 4.85 0.076458957 1026.5586 330.00847 -18.186406 10.621579 -1078.2608 -1067.6392 - 48550 4.855 0.076458886 999.91162 322.83938 -18.201023 10.390836 -1078.0301 -1067.6392 - 48600 4.86 0.076458961 989.90718 317.46387 -18.226455 10.217821 -1077.8571 -1067.6392 - 48650 4.865 0.076459015 982.96635 315.18649 -18.260376 10.144522 -1077.7838 -1067.6392 - 48700 4.87 0.076458922 987.30339 316.51586 -18.291398 10.187309 -1077.8265 -1067.6392 - 48750 4.875 0.076458754 1001.7173 321.20925 -18.314994 10.338369 -1077.9776 -1067.6392 - 48800 4.88 0.07645878 1018.8788 327.87563 -18.327226 10.552932 -1078.1922 -1067.6392 - 48850 4.885 0.076458771 1034.4957 334.62729 -18.332453 10.770239 -1078.4095 -1067.6392 - 48900 4.89 0.076458899 1028.6393 339.07218 -18.341739 10.913301 -1078.5525 -1067.6392 - 48950 4.895 0.076459103 1007.6856 338.61189 -18.356096 10.898487 -1078.5377 -1067.6392 - 49000 4.9 0.076459192 999.24745 332.23323 -18.365334 10.693184 -1078.3324 -1067.6392 - 49050 4.905 0.076459086 996.76706 322.52584 -18.367263 10.380744 -1078.02 -1067.6392 - 49100 4.91 0.076459029 995.85019 315.08451 -18.370824 10.14124 -1077.7805 -1067.6392 - 49150 4.915 0.076459032 983.16555 314.29119 -18.382926 10.115706 -1077.7549 -1067.6392 - 49200 4.92 0.076459075 965.8709 319.65382 -18.396231 10.288306 -1077.9275 -1067.6392 - 49250 4.925 0.076459124 962.09918 328.07092 -18.405747 10.559217 -1078.1984 -1067.6392 - 49300 4.93 0.076459019 986.327 337.01122 -18.409264 10.846968 -1078.4862 -1067.6392 - 49350 4.935 0.076458927 1004.57 345.36436 -18.407413 11.11582 -1078.7551 -1067.6392 - 49400 4.94 0.076458977 993.98483 352.63606 -18.40944 11.349865 -1078.9891 -1067.6392 - 49450 4.945 0.076459082 991.26185 357.60801 -18.416364 11.509891 -1079.1491 -1067.6392 - 49500 4.95 0.076459093 1024.0819 359.05103 -18.425791 11.556336 -1079.1956 -1067.6392 - 49550 4.955 0.076458927 1033.8368 356.67554 -18.441932 11.479879 -1079.1191 -1067.6392 - 49600 4.96 0.076458838 1019.5756 350.49667 -18.455292 11.281007 -1078.9202 -1067.6392 - 49650 4.965 0.076458925 1015.2811 341.2581 -18.44834 10.983657 -1078.6229 -1067.6392 - 49700 4.97 0.076458904 1000.5326 331.64361 -18.423481 10.674207 -1078.3134 -1067.6392 - 49750 4.975 0.076458763 997.47426 325.30523 -18.400499 10.470201 -1078.1094 -1067.6392 - 49800 4.98 0.076458774 1001.6165 323.8013 -18.387438 10.421796 -1078.061 -1067.6392 - 49850 4.985 0.076458923 1003.6919 325.43465 -18.371483 10.474367 -1078.1136 -1067.6392 - 49900 4.99 0.076458997 1014.0371 327.90126 -18.352198 10.553757 -1078.193 -1067.6392 - 49950 4.995 0.076458983 1024.0345 329.92754 -18.340929 10.618974 -1078.2582 -1067.6392 - 50000 5 0.076458894 1024.5951 330.62163 -18.327421 10.641314 -1078.2805 -1067.6392 -Loop time of 104.807 on 4 procs for 50000 steps with 250 atoms - -Performance: 4.122 ns/day, 5.823 hours/ns, 477.068 timesteps/s -98.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 16.436 | 16.633 | 16.862 | 4.5 | 15.87 -Neigh | 0.16699 | 0.17008 | 0.17166 | 0.4 | 0.16 -Comm | 4.1416 | 4.3331 | 4.5047 | 7.9 | 4.13 -Output | 10.767 | 11.845 | 12.706 | 20.7 | 11.30 -Modify | 70.815 | 71.648 | 72.683 | 8.2 | 68.36 -Other | | 0.1775 | | | 0.17 - -Nlocal: 62.5 ave 65 max 60 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Nghost: 757.75 ave 776 max 743 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Neighs: 1932.75 ave 2015 max 1844 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -FullNghs: 3865.5 ave 4024 max 3710 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 15462 -Ave neighs/atom = 61.848 -Neighbor list builds = 612 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:01:45 diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index 7096fda960..1d62188d8f 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -1,58 +1,57 @@ # fcc nickel in a 3d periodic box clear -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -lattice fcc 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box +lattice fcc 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box # setting mass, mag. moments, and interactions for cobalt -mass 1 58.69 +mass 1 58.69 -set group all spin/random 31 0.63 -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian +set group all spin/random 31 0.63 +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice moving -timestep 0.0001 +fix 3 all nve/spin lattice moving +timestep 0.0001 # compute and output options -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo_style custom step time v_magnorm v_emag temp v_tmag etotal thermo 50 -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 2000 +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +run 1000 diff --git a/examples/SPIN/nickel/in.spin.nickel_cubic b/examples/SPIN/nickel/in.spin.nickel_cubic index 76ea23689a..1ae069a64f 100644 --- a/examples/SPIN/nickel/in.spin.nickel_cubic +++ b/examples/SPIN/nickel/in.spin.nickel_cubic @@ -54,7 +54,7 @@ thermo_style custom step time v_magnorm v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 2000 +run 1000 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 new file mode 100644 index 0000000000..b73f7daad7 --- /dev/null +++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 @@ -0,0 +1,136 @@ +LAMMPS (30 Oct 2019) +# fcc nickel in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00070715 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes +Step Time v_magnorm v_emag Temp v_tmag TotEng + 0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018 + 50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1018 + 100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2218.1018 + 150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2218.1018 + 200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2218.1018 + 250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2218.1018 + 300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2218.1018 + 350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2218.1018 + 400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2218.1018 + 450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2218.1018 + 500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2218.1018 + 550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2218.1018 + 600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2218.1018 + 650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2218.1018 + 700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2218.1018 + 750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2218.1018 + 800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2218.1018 + 850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2218.1018 + 900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2218.1018 + 950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2218.1018 + 1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2218.1018 +Loop time of 5.15676 on 1 procs for 1000 steps with 500 atoms + +Performance: 1.675 ns/day, 14.324 hours/ns, 193.920 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4083 | 2.4083 | 2.4083 | 0.0 | 46.70 +Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.33 +Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 0.77 +Output | 0.018168 | 0.018168 | 0.018168 | 0.0 | 0.35 +Modify | 2.6657 | 2.6657 | 2.6657 | 0.0 | 51.69 +Other | | 0.007864 | | | 0.15 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19504 ave 19504 max 19504 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 39008 ave 39008 max 39008 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39008 +Ave neighs/atom = 78.016 +Neighbor list builds = 9 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:05 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 new file mode 100644 index 0000000000..92bcc4f533 --- /dev/null +++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 @@ -0,0 +1,136 @@ +LAMMPS (30 Oct 2019) +# fcc nickel in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + create_atoms CPU = 0.00071907 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes +Step Time v_magnorm v_emag Temp v_tmag TotEng + 0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018 + 50 0.005 0.028733805 0.25324083 98.741633 -7863.8744 -2218.1018 + 100 0.01 0.028733812 -0.37320751 97.073875 5622.1863 -2218.1018 + 150 0.015 0.028733819 -1.3971549 94.073447 1625.0258 -2218.1018 + 200 0.02 0.028733825 -2.7238372 89.419944 919.37601 -2218.1018 + 250 0.025 0.028733829 -4.2684428 84.07494 652.18375 -2218.1018 + 300 0.03 0.028733824 -5.9636712 80.06368 512.89077 -2218.1018 + 350 0.035 0.02873381 -7.7386326 79.366702 422.24864 -2218.1018 + 400 0.04 0.028733802 -9.5148059 83.052751 357.60379 -2218.1018 + 450 0.045 0.028733806 -11.234935 91.282747 310.87776 -2218.1018 + 500 0.05 0.02873381 -12.875184 103.49836 275.0224 -2218.1018 + 550 0.055 0.028733808 -14.413473 118.16526 247.85208 -2218.1018 + 600 0.06 0.028733803 -15.812466 132.83837 230.67903 -2218.1018 + 650 0.065 0.028733808 -17.061311 145.41049 222.19476 -2218.1018 + 700 0.07 0.028733818 -18.181903 154.83414 219.42933 -2218.1018 + 750 0.075 0.028733823 -19.176259 160.58645 218.45231 -2218.1018 + 800 0.08 0.028733825 -20.035157 163.02829 214.86596 -2218.1018 + 850 0.085 0.028733825 -20.806548 164.4197 209.86881 -2218.1018 + 900 0.09 0.028733829 -21.571419 167.8571 205.79849 -2218.1018 + 950 0.095 0.028733825 -22.365879 175.00875 201.33088 -2218.1018 + 1000 0.1 0.028733821 -23.133464 184.68305 195.52912 -2218.1018 +Loop time of 3.95668 on 4 procs for 1000 steps with 500 atoms + +Performance: 2.184 ns/day, 10.991 hours/ns, 252.737 timesteps/s +97.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.89404 | 0.99018 | 1.0827 | 8.5 | 25.03 +Neigh | 0.0050189 | 0.0053826 | 0.0057576 | 0.5 | 0.14 +Comm | 0.23366 | 0.32767 | 0.42737 | 15.2 | 8.28 +Output | 0.0078192 | 0.0078953 | 0.0080998 | 0.1 | 0.20 +Modify | 2.6171 | 2.6192 | 2.6219 | 0.1 | 66.20 +Other | | 0.006363 | | | 0.16 + +Nlocal: 125 ave 139 max 112 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 1099 ave 1112 max 1085 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 4876 ave 5386 max 4426 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +FullNghs: 9752 ave 10845 max 8737 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 39008 +Ave neighs/atom = 78.016 +Neighbor list builds = 9 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 similarity index 54% rename from examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 rename to examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 index 425572dedf..2aa4a9a0d3 100644 --- a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 +++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 @@ -1,9 +1,7 @@ -LAMMPS (30 Apr 2019) - using 1 OpenMP thread(s) per MPI task +LAMMPS (30 Oct 2019) # fcc nickel in a 3d periodic box clear - using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.00068903 secs + create_atoms CPU = 0.000488997 secs # setting mass, mag. moments, and interactions for cobalt @@ -43,7 +41,7 @@ fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1. fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options @@ -62,9 +60,9 @@ thermo_style custom step time v_magnorm v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 2000 +run 1000 Neighbor list info ... update every 10 steps, delay 20 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -82,79 +80,59 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905 - 50 0.005 0.028732021 0.11535308 101.47887 -34407.888 -2218.0904 - 100 0.01 0.0287304 -0.665283 101.73105 6238.4535 -2218.09 - 150 0.015 0.028729403 -1.8105707 99.629794 2452.7607 -2218.0896 - 200 0.02 0.028731067 -3.224763 94.849715 1501.8625 -2218.0895 - 250 0.025 0.028732765 -4.8207784 88.447019 1110.3291 -2218.0895 - 300 0.03 0.028728169 -6.5331538 82.697813 905.2202 -2218.0896 - 350 0.035 0.02871707 -8.3059526 80.122838 772.40218 -2218.0896 - 400 0.04 0.028706605 -10.077613 82.389555 672.72236 -2218.0895 - 450 0.045 0.028701727 -11.78634 89.823176 595.82956 -2218.0894 - 500 0.05 0.028706691 -13.380919 101.39804 536.65866 -2218.0894 - 550 0.055 0.028714065 -14.824128 115.07511 491.25787 -2218.0893 - 600 0.06 0.028713691 -16.093505 128.58093 459.82107 -2218.089 - 650 0.065 0.028713232 -17.181217 140.22137 441.15183 -2218.089 - 700 0.07 0.02871245 -18.113035 149.60156 426.80154 -2218.0889 - 750 0.075 0.028712431 -18.954952 157.56849 413.61924 -2218.0891 - 800 0.08 0.02872489 -19.762756 164.91833 408.49483 -2218.0892 - 850 0.085 0.028733709 -20.538757 171.69348 407.47868 -2218.0894 - 900 0.09 0.028737031 -21.256095 177.71981 400.24086 -2218.0894 - 950 0.095 0.028743446 -21.908156 183.31613 390.46773 -2218.089 - 1000 0.1 0.028751809 -22.516179 189.01672 383.80802 -2218.0888 - 1050 0.105 0.028761625 -23.084057 194.48882 376.54433 -2218.089 - 1100 0.11 0.028768138 -23.565036 198.12295 366.13309 -2218.0891 - 1150 0.115 0.028770301 -23.937136 198.95102 354.82763 -2218.089 - 1200 0.12 0.028771334 -24.273509 198.31348 347.20512 -2218.0891 - 1250 0.125 0.028769662 -24.672789 198.26173 344.02095 -2218.0889 - 1300 0.13 0.028774175 -25.13917 199.48259 337.81596 -2218.0889 - 1350 0.135 0.028795936 -25.594094 201.33509 329.891 -2218.0889 - 1400 0.14 0.028824328 -25.978285 203.4984 328.81092 -2218.0886 - 1450 0.145 0.028846467 -26.299501 206.52931 328.61151 -2218.0886 - 1500 0.15 0.028858261 -26.605847 211.09044 324.29045 -2218.0888 - 1550 0.155 0.028852825 -26.92321 216.70656 317.24339 -2218.0888 - 1600 0.16 0.02885238 -27.232535 221.73117 312.50182 -2218.0888 - 1650 0.165 0.028857985 -27.513725 224.82466 312.32346 -2218.0887 - 1700 0.17 0.028863985 -27.764471 225.85697 312.80779 -2218.0887 - 1750 0.175 0.028868714 -27.983273 225.71411 315.37238 -2218.0888 - 1800 0.18 0.028871144 -28.187572 225.78979 319.44034 -2218.0888 - 1850 0.185 0.028865191 -28.395615 226.7477 321.25107 -2218.0889 - 1900 0.19 0.028855316 -28.597095 227.90237 319.98739 -2218.0889 - 1950 0.195 0.028853072 -28.79277 228.54008 313.04557 -2218.0886 - 2000 0.2 0.028855814 -29.015073 228.8643 300.40018 -2218.0885 -Loop time of 16.5858 on 1 procs for 2000 steps with 500 atoms + 0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905 + 50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.0904 + 100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2218.09 + 150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2218.0896 + 200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2218.0895 + 250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2218.0895 + 300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2218.0896 + 350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2218.0896 + 400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2218.0895 + 450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2218.0894 + 500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2218.0894 + 550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2218.0893 + 600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2218.089 + 650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2218.089 + 700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2218.0889 + 750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2218.0891 + 800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2218.0892 + 850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2218.0894 + 900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2218.0894 + 950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2218.089 + 1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2218.0888 +Loop time of 5.71018 on 1 procs for 1000 steps with 500 atoms -Performance: 1.042 ns/day, 23.036 hours/ns, 120.585 timesteps/s -99.1% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 1.513 ns/day, 15.862 hours/ns, 175.126 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.8835 | 5.8835 | 5.8835 | 0.0 | 35.47 -Neigh | 0.05244 | 0.05244 | 0.05244 | 0.0 | 0.32 -Comm | 0.092997 | 0.092997 | 0.092997 | 0.0 | 0.56 -Output | 5.213 | 5.213 | 5.213 | 0.0 | 31.43 -Modify | 5.3275 | 5.3275 | 5.3275 | 0.0 | 32.12 -Other | | 0.01636 | | | 0.10 +Pair | 2.7307 | 2.7307 | 2.7307 | 0.0 | 47.82 +Neigh | 0.018982 | 0.018982 | 0.018982 | 0.0 | 0.33 +Comm | 0.044032 | 0.044032 | 0.044032 | 0.0 | 0.77 +Output | 0.036037 | 0.036037 | 0.036037 | 0.0 | 0.63 +Modify | 2.8713 | 2.8713 | 2.8713 | 0.0 | 50.28 +Other | | 0.009135 | | | 0.16 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 19507 ave 19507 max 19507 min +Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 39014 ave 39014 max 39014 min +FullNghs: 39008 ave 39008 max 39008 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 39014 -Ave neighs/atom = 78.028 -Neighbor list builds = 21 +Total # of neighbors = 39008 +Ave neighs/atom = 78.016 +Neighbor list builds = 9 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:16 +Total wall time: 0:00:05 diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 similarity index 52% rename from examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 rename to examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 index fd9ce80533..0657d43f8a 100644 --- a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 +++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 @@ -1,9 +1,7 @@ -LAMMPS (30 Apr 2019) - using 1 OpenMP thread(s) per MPI task +LAMMPS (30 Oct 2019) # fcc nickel in a 3d periodic box clear - using 1 OpenMP thread(s) per MPI task units metal atom_style spin @@ -21,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000639439 secs + create_atoms CPU = 0.000617027 secs # setting mass, mag. moments, and interactions for cobalt @@ -43,7 +41,7 @@ fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1. fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options @@ -62,9 +60,9 @@ thermo_style custom step time v_magnorm v_emag temp v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 2000 +run 1000 Neighbor list info ... update every 10 steps, delay 20 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -82,79 +80,59 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905 - 50 0.005 0.028732088 0.2980989 98.74184 -13360.862 -2218.0904 - 100 0.01 0.02873076 -0.32911738 97.074246 12749.405 -2218.09 - 150 0.015 0.028730298 -1.3537059 94.073558 3353.8731 -2218.0897 - 200 0.02 0.028733079 -2.6807428 89.419616 1868.0661 -2218.0895 - 250 0.025 0.028735725 -4.2256641 84.074249 1317.4563 -2218.0893 - 300 0.03 0.028728939 -5.9209085 80.063263 1033.1632 -2218.0893 - 350 0.035 0.028716731 -7.6957087 79.36782 849.1925 -2218.0893 - 400 0.04 0.02871114 -9.4720832 83.055773 718.36408 -2218.0893 - 450 0.045 0.02870879 -11.19254 91.28713 624.04151 -2218.0891 - 500 0.05 0.028708873 -12.832707 103.50343 551.85983 -2218.0892 - 550 0.055 0.028710315 -14.370603 118.16778 497.19527 -2218.0893 - 600 0.06 0.028707016 -15.769641 132.83264 462.57721 -2218.089 - 650 0.065 0.028706727 -17.018362 145.39247 445.40608 -2218.0888 - 700 0.07 0.028710482 -18.137792 154.80131 439.71677 -2218.0889 - 750 0.075 0.028705169 -19.130471 160.53663 437.67621 -2218.0892 - 800 0.08 0.028695336 -19.988452 162.95918 430.42912 -2218.089 - 850 0.085 0.028688393 -20.758389 164.33238 420.42991 -2218.0889 - 900 0.09 0.028684101 -21.521505 167.76167 412.29955 -2218.089 - 950 0.095 0.028684705 -22.314351 174.918 403.31757 -2218.0891 - 1000 0.1 0.028691284 -23.080026 184.60192 391.677 -2218.0893 - 1050 0.105 0.028687846 -23.714845 193.76312 379.81345 -2218.0893 - 1100 0.11 0.028682371 -24.191738 200.43041 372.65414 -2218.0893 - 1150 0.115 0.028684765 -24.569816 204.39323 368.53291 -2218.0891 - 1200 0.12 0.028678139 -24.892093 205.879 364.46365 -2218.0892 - 1250 0.125 0.028669738 -25.160227 205.09197 361.98015 -2218.0893 - 1300 0.13 0.028666626 -25.367813 202.69136 360.10649 -2218.0891 - 1350 0.135 0.028665511 -25.520784 199.79027 359.68033 -2218.0892 - 1400 0.14 0.02866749 -25.655936 197.91217 361.218 -2218.0892 - 1450 0.145 0.028666916 -25.80086 198.1933 361.5167 -2218.0889 - 1500 0.15 0.028660248 -25.953194 200.8243 356.0167 -2218.089 - 1550 0.155 0.028641778 -26.137444 205.80307 349.94961 -2218.0887 - 1600 0.16 0.028626894 -26.393372 212.6879 347.30341 -2218.0888 - 1650 0.165 0.028619835 -26.707923 219.63834 340.80511 -2218.0885 - 1700 0.17 0.028615681 -27.023214 224.25635 329.60947 -2218.0882 - 1750 0.175 0.02861597 -27.301445 225.47908 321.35253 -2218.0884 - 1800 0.18 0.028614544 -27.53764 224.03527 320.92639 -2218.0884 - 1850 0.185 0.02860894 -27.741581 221.74286 323.07034 -2218.0884 - 1900 0.19 0.028604135 -27.943034 220.659 322.60989 -2218.0884 - 1950 0.195 0.028602672 -28.160901 221.85908 318.8957 -2218.0885 - 2000 0.2 0.028597155 -28.365986 224.55298 311.53587 -2218.0886 -Loop time of 7.21663 on 4 procs for 2000 steps with 500 atoms + 0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905 + 50 0.005 0.028732088 0.2980989 98.74184 -6680.4308 -2218.0904 + 100 0.01 0.02873076 -0.32911738 97.074246 6374.7026 -2218.09 + 150 0.015 0.028730298 -1.3537059 94.073558 1676.9365 -2218.0897 + 200 0.02 0.028733079 -2.6807428 89.419616 934.03305 -2218.0895 + 250 0.025 0.028735725 -4.2256641 84.074249 658.72816 -2218.0893 + 300 0.03 0.028728939 -5.9209085 80.063263 516.58161 -2218.0893 + 350 0.035 0.028716731 -7.6957087 79.36782 424.59625 -2218.0893 + 400 0.04 0.02871114 -9.4720832 83.055773 359.18204 -2218.0893 + 450 0.045 0.02870879 -11.19254 91.28713 312.02076 -2218.0891 + 500 0.05 0.028708873 -12.832707 103.50343 275.92991 -2218.0892 + 550 0.055 0.028710315 -14.370603 118.16778 248.59763 -2218.0893 + 600 0.06 0.028707016 -15.769641 132.83264 231.2886 -2218.089 + 650 0.065 0.028706727 -17.018362 145.39247 222.70304 -2218.0888 + 700 0.07 0.028710482 -18.137792 154.80131 219.85838 -2218.0889 + 750 0.075 0.028705169 -19.130471 160.53663 218.83811 -2218.0892 + 800 0.08 0.028695336 -19.988452 162.95918 215.21456 -2218.089 + 850 0.085 0.028688393 -20.758389 164.33238 210.21496 -2218.0889 + 900 0.09 0.028684101 -21.521505 167.76167 206.14977 -2218.089 + 950 0.095 0.028684705 -22.314351 174.918 201.65878 -2218.0891 + 1000 0.1 0.028691284 -23.080026 184.60192 195.8385 -2218.0893 +Loop time of 3.6142 on 4 procs for 1000 steps with 500 atoms -Performance: 2.394 ns/day, 10.023 hours/ns, 277.138 timesteps/s -98.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 2.391 ns/day, 10.039 hours/ns, 276.686 timesteps/s +98.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.6337 | 1.6726 | 1.7259 | 2.7 | 23.18 -Neigh | 0.013023 | 0.01361 | 0.014188 | 0.4 | 0.19 -Comm | 0.19005 | 0.24933 | 0.2905 | 7.5 | 3.45 -Output | 1.4595 | 1.5171 | 1.5725 | 3.4 | 21.02 -Modify | 3.6943 | 3.7537 | 3.8093 | 2.3 | 52.01 -Other | | 0.01025 | | | 0.14 +Pair | 0.75407 | 0.87833 | 0.96493 | 8.8 | 24.30 +Neigh | 0.004509 | 0.0051936 | 0.0056126 | 0.6 | 0.14 +Comm | 0.19147 | 0.28312 | 0.4105 | 16.0 | 7.83 +Output | 0.013854 | 0.013948 | 0.014158 | 0.1 | 0.39 +Modify | 2.4267 | 2.4282 | 2.4319 | 0.1 | 67.19 +Other | | 0.005371 | | | 0.15 -Nlocal: 125 ave 132 max 121 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -Nghost: 1099 ave 1103 max 1092 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Neighs: 4877 ave 5097 max 4747 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -FullNghs: 9754 ave 10298 max 9440 min -Histogram: 2 0 0 0 1 0 0 0 0 1 +Nlocal: 125 ave 139 max 112 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 1099 ave 1112 max 1085 min +Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 4876 ave 5385 max 4427 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +FullNghs: 9752 ave 10845 max 8737 min +Histogram: 1 0 1 0 0 0 1 0 0 1 -Total # of neighbors = 39016 -Ave neighs/atom = 78.032 -Neighbor list builds = 21 +Total # of neighbors = 39008 +Ave neighs/atom = 78.016 +Neighbor list builds = 9 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:07 +Total wall time: 0:00:03 diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 deleted file mode 100644 index 8d7284f5e2..0000000000 --- a/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1 +++ /dev/null @@ -1,159 +0,0 @@ -LAMMPS (30 Apr 2019) - using 1 OpenMP thread(s) per MPI task -# fcc nickel in a 3d periodic box - -clear - using 1 OpenMP thread(s) per MPI task -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000835896 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 2000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes -Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018 - 50 0.005 0.028733807 0.070491717 101.47879 -56307.038 -2218.1018 - 100 0.01 0.028733815 -0.70937134 101.7311 5851.6355 -2218.1018 - 150 0.015 0.028733823 -1.853981 99.63039 2395.8677 -2218.1018 - 200 0.02 0.028733828 -3.2679239 94.850105 1482.3486 -2218.1018 - 250 0.025 0.028733824 -4.863967 88.444584 1100.7396 -2218.1018 - 300 0.03 0.028733807 -6.5763457 82.689581 899.56642 -2218.1018 - 350 0.035 0.028733783 -8.3489158 80.108798 768.64457 -2218.1018 - 400 0.04 0.028733763 -10.120216 82.374947 670.03091 -2218.1018 - 450 0.045 0.028733755 -11.828932 89.814597 593.77931 -2218.1018 - 500 0.05 0.028733762 -13.423712 101.39613 535.03371 -2218.1018 - 550 0.055 0.028733783 -14.866724 115.07399 489.92024 -2218.1018 - 600 0.06 0.028733801 -16.135279 128.57849 458.66654 -2218.1018 - 650 0.065 0.028733804 -17.222838 140.22402 440.11437 -2218.1018 - 700 0.07 0.028733795 -18.154813 149.61295 425.91356 -2218.1018 - 750 0.075 0.028733781 -18.996903 157.5814 412.82654 -2218.1018 - 800 0.08 0.028733768 -19.804249 164.92075 407.77954 -2218.1018 - 850 0.085 0.028733752 -20.579151 171.67278 406.84726 -2218.1018 - 900 0.09 0.028733728 -21.294277 177.67238 399.69633 -2218.1018 - 950 0.095 0.028733715 -21.943945 183.2621 389.92281 -2218.1018 - 1000 0.1 0.02873374 -22.551277 188.99284 383.19592 -2218.1018 - 1050 0.105 0.028733783 -23.120147 194.51391 375.87245 -2218.1018 - 1100 0.11 0.028733792 -23.602325 198.18631 365.37753 -2218.1018 - 1150 0.115 0.028733774 -23.976048 199.04022 354.04863 -2218.1018 - 1200 0.12 0.02873376 -24.31575 198.41999 346.40397 -2218.1018 - 1250 0.125 0.028733759 -24.718347 198.3669 343.1701 -2218.1018 - 1300 0.13 0.028733765 -25.189073 199.57949 336.90052 -2218.1018 - 1350 0.135 0.028733774 -25.650252 201.45897 329.07023 -2218.1018 - 1400 0.14 0.028733785 -26.042702 203.6926 327.97373 -2218.1018 - 1450 0.145 0.028733791 -26.373965 206.80469 327.38747 -2218.1018 - 1500 0.15 0.028733791 -26.691802 211.43923 322.75885 -2218.1018 - 1550 0.155 0.028733794 -27.021573 217.10969 315.55781 -2218.1018 - 1600 0.16 0.028733792 -27.344066 222.16052 310.6743 -2218.1018 - 1650 0.165 0.028733788 -27.640017 225.28449 310.49671 -2218.1018 - 1700 0.17 0.028733803 -27.907241 226.37676 310.9389 -2218.1018 - 1750 0.175 0.028733828 -28.143477 226.31095 313.28034 -2218.1018 - 1800 0.18 0.028733833 -28.363397 226.43633 317.31668 -2218.1018 - 1850 0.185 0.028733811 -28.58153 227.36287 318.98645 -2218.1018 - 1900 0.19 0.028733796 -28.785208 228.39889 316.9972 -2218.1018 - 1950 0.195 0.028733826 -28.9724 228.84666 309.8027 -2218.1018 - 2000 0.2 0.02873386 -29.175039 228.918 297.88519 -2218.1018 -Loop time of 15.9256 on 1 procs for 2000 steps with 500 atoms - -Performance: 1.085 ns/day, 22.119 hours/ns, 125.584 timesteps/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.8677 | 5.8677 | 5.8677 | 0.0 | 36.84 -Neigh | 0.051965 | 0.051965 | 0.051965 | 0.0 | 0.33 -Comm | 0.088829 | 0.088829 | 0.088829 | 0.0 | 0.56 -Output | 4.7019 | 4.7019 | 4.7019 | 0.0 | 29.52 -Modify | 5.199 | 5.199 | 5.199 | 0.0 | 32.65 -Other | | 0.01632 | | | 0.10 - -Nlocal: 500 ave 500 max 500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1956 ave 1956 max 1956 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 19508 ave 19508 max 19508 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 39016 ave 39016 max 39016 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 39016 -Ave neighs/atom = 78.032 -Neighbor list builds = 21 -Dangerous builds = 0 - - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:16 diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 deleted file mode 100644 index a186253db3..0000000000 --- a/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4 +++ /dev/null @@ -1,159 +0,0 @@ -LAMMPS (30 Apr 2019) - using 1 OpenMP thread(s) per MPI task -# fcc nickel in a 3d periodic box - -clear - using 1 OpenMP thread(s) per MPI task -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -lattice fcc 3.524 -Lattice spacing in x,y,z = 3.524 3.524 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 500 atoms - create_atoms CPU = 0.000492096 secs - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.69 - -set group all spin/random 31 0.63 - 500 settings made for spin/random -#set group all spin 0.63 0.0 0.0 1.0 -velocity all create 100 4928459 rot yes dist gaussian - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Ni99.eam.alloy Ni -pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# compute and output options - -compute out_mag all spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo_style custom step time v_magnorm v_emag temp v_tmag etotal -thermo 50 - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 2000 -Neighbor list info ... - update every 10 steps, delay 20 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5.90375 - ghost atom cutoff = 5.90375 - binsize = 2.95187, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes -Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018 - 50 0.005 0.028733805 0.25324083 98.741633 -15727.749 -2218.1018 - 100 0.01 0.028733812 -0.37320751 97.073875 11244.373 -2218.1018 - 150 0.015 0.028733819 -1.3971549 94.073447 3250.0517 -2218.1018 - 200 0.02 0.028733825 -2.7238372 89.419944 1838.752 -2218.1018 - 250 0.025 0.028733829 -4.2684428 84.07494 1304.3675 -2218.1018 - 300 0.03 0.028733824 -5.9636712 80.06368 1025.7815 -2218.1018 - 350 0.035 0.02873381 -7.7386326 79.366702 844.49729 -2218.1018 - 400 0.04 0.028733802 -9.5148059 83.052751 715.20758 -2218.1018 - 450 0.045 0.028733806 -11.234935 91.282747 621.75552 -2218.1018 - 500 0.05 0.02873381 -12.875184 103.49836 550.04479 -2218.1018 - 550 0.055 0.028733808 -14.413473 118.16526 495.70417 -2218.1018 - 600 0.06 0.028733803 -15.812466 132.83837 461.35805 -2218.1018 - 650 0.065 0.028733808 -17.061311 145.41049 444.38951 -2218.1018 - 700 0.07 0.028733818 -18.181903 154.83414 438.85866 -2218.1018 - 750 0.075 0.028733823 -19.176259 160.58645 436.90462 -2218.1018 - 800 0.08 0.028733825 -20.035157 163.02829 429.73193 -2218.1018 - 850 0.085 0.028733825 -20.806548 164.4197 419.73763 -2218.1018 - 900 0.09 0.028733829 -21.571419 167.8571 411.59699 -2218.1018 - 950 0.095 0.028733825 -22.365879 175.00875 402.66175 -2218.1018 - 1000 0.1 0.028733821 -23.133464 184.68305 391.05824 -2218.1018 - 1050 0.105 0.028733833 -23.770507 193.83795 379.23354 -2218.1018 - 1100 0.11 0.02873385 -24.249882 200.5039 372.08521 -2218.1018 - 1150 0.115 0.028733864 -24.630489 204.46984 367.92135 -2218.1018 - 1200 0.12 0.028733877 -24.956281 205.96624 363.72367 -2218.1018 - 1250 0.125 0.028733884 -25.227332 205.18503 361.09236 -2218.1018 - 1300 0.13 0.028733877 -25.43568 202.76969 359.10924 -2218.1018 - 1350 0.135 0.028733868 -25.588748 199.85462 358.69556 -2218.1018 - 1400 0.14 0.028733866 -25.723582 197.99165 360.27856 -2218.1018 - 1450 0.145 0.028733851 -25.866283 198.30283 360.46623 -2218.1018 - 1500 0.15 0.028733812 -26.014569 200.95517 354.66722 -2218.1018 - 1550 0.155 0.02873379 -26.192673 205.95485 348.37935 -2218.1018 - 1600 0.16 0.028733795 -26.444059 212.87557 345.53576 -2218.1018 - 1650 0.165 0.028733838 -26.75551 219.86449 338.9224 -2218.1018 - 1700 0.17 0.028733868 -27.068513 224.47868 327.81241 -2218.1018 - 1750 0.175 0.028733862 -27.344118 225.62318 319.85486 -2218.1018 - 1800 0.18 0.028733849 -27.57563 224.07463 320.07064 -2218.1018 - 1850 0.185 0.028733852 -27.774274 221.70618 323.12599 -2218.1018 - 1900 0.19 0.028733864 -27.967999 220.53947 322.9504 -2218.1018 - 1950 0.195 0.028733863 -28.173041 221.61407 318.63401 -2218.1018 - 2000 0.2 0.028733853 -28.362177 224.22281 310.55185 -2218.1018 -Loop time of 7.69012 on 4 procs for 2000 steps with 500 atoms - -Performance: 2.247 ns/day, 10.681 hours/ns, 260.074 timesteps/s -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5623 | 1.5999 | 1.6541 | 2.7 | 20.80 -Neigh | 0.012559 | 0.013043 | 0.013682 | 0.4 | 0.17 -Comm | 0.1843 | 0.24254 | 0.27935 | 7.2 | 3.15 -Output | 1.4749 | 1.5228 | 1.5694 | 2.9 | 19.80 -Modify | 4.2492 | 4.3019 | 4.3507 | 1.8 | 55.94 -Other | | 0.009925 | | | 0.13 - -Nlocal: 125 ave 132 max 120 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 1099 ave 1104 max 1092 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 4876.5 ave 5100 max 4721 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -FullNghs: 9753 ave 10296 max 9362 min -Histogram: 2 0 0 0 0 1 0 0 0 1 - -Total # of neighbors = 39012 -Ave neighs/atom = 78.024 -Neighbor list builds = 21 -Dangerous builds = 0 - - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:07 diff --git a/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy deleted file mode 120000 index 6a47c9eebe..0000000000 --- a/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy +++ /dev/null @@ -1 +0,0 @@ -../cobalt_fcc/Co_PurjaPun_2012.eam.alloy \ No newline at end of file diff --git a/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy new file mode 100644 index 0000000000..3af058baf7 --- /dev/null +++ b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy @@ -0,0 +1,6006 @@ +Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) +Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. +Created on Wed Sep 26 17:29:54 2012 +1 Co +10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 +27 5.893320000000000e+01 2.507000000000000e+00 hcp + -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 + -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 + -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 + -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 + -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 + -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 + -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 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2.671593859185241e-07 2.498478511400059e-07 2.333896726605378e-07 2.177564985206194e-07 2.029204500538344e-07 + 1.888541210793108e-07 1.755305458522738e-07 1.629232393506973e-07 1.510062144201093e-07 1.397539174372155e-07 + 1.291412703741045e-07 1.191437050672961e-07 1.097370923617762e-07 1.008977778162274e-07 9.260259669902208e-08 + 8.482883141984319e-08 7.755426670738778e-08 7.075715683240311e-08 6.441620467100832e-08 5.851063608240125e-08 + 5.302013495440350e-08 4.792483459927075e-08 4.320538955913144e-08 3.884291294265582e-08 3.481898425658018e-08 + 3.111569527451850e-08 2.771559342817648e-08 2.460171067137196e-08 2.175758348333717e-08 1.916719757773861e-08 + 1.681503457183268e-08 1.468607978947252e-08 1.276576812429566e-08 1.104003874048358e-08 9.495328649625366e-09 + 8.118528715645258e-09 6.897042498203040e-09 5.818760232281117e-09 4.872032311209139e-09 4.045732447740840e-09 + 3.329210679517489e-09 2.712284881132093e-09 2.185301687016959e-09 1.739076161987666e-09 1.364901589086205e-09 + 1.054599065845252e-09 8.004535320102697e-10 5.952414597054672e-10 4.322622496028902e-10 3.052766304104823e-10 + 2.085502003918036e-10 1.368642901349301e-10 8.546164059834664e-11 5.010215808832263e-11 2.705311520847365e-11 + 1.304599438344934e-11 5.339090781311160e-12 1.692041320615927e-12 3.321208355096226e-13 6.781366937015517e-15 diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index ad6f337890..ccce25b254 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -44,6 +44,6 @@ thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 100 diff --git a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 deleted file mode 100644 index 56fed35307..0000000000 --- a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 +++ /dev/null @@ -1,112 +0,0 @@ -LAMMPS (11 May 2018) -units metal -dimension 3 -boundary p p p - -atom_style spin - -# necessary for the serial algorithm (sametag) -atom_modify map array -read_data Norm_randXY_8x8x32.data - orthogonal box = (0 0 0) to (28.32 28.32 113.28) - 1 by 1 by 4 MPI processor grid - reading atoms ... - 8192 atoms - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# define outputs and computes - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 8 8 31 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.994 | 8.25 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.980832325249103 -2984.9466433509 51.7121203365411 0 -38881.8459242507 - 10 0.001 0.980832325329477 -2984.94800197307 52.2550778515409 0.00128259391683994 -38881.8459243698 - 20 0.002 0.980832324654401 -2984.95196908569 53.4253110612179 0.00502068532291255 -38881.8459246487 - 30 0.003 0.98083232312993 -2984.95826683995 55.148898005011 0.0109316232931419 -38881.84592505 - 40 0.004 0.980832320808156 -2984.9664981035 57.3218040934977 0.0186091337978305 -38881.8459255198 - 50 0.005 0.980832317596783 -2984.97619813016 59.827198436387 0.0275752665472358 -38881.8459260035 - 60 0.006 0.980832313514709 -2984.98688847322 62.5519331668858 0.037334879488755 -38881.84592645 - 70 0.007 0.980832309220414 -2984.99812399537 65.3979760533737 0.0474235360022736 -38881.8459268243 - 80 0.008 0.980832304490479 -2985.00952678209 68.2863250613635 0.0574425728014485 -38881.8459271068 - 90 0.009 0.980832299379824 -2985.02080456789 71.1540940309591 0.0670788096168283 -38881.8459272917 - 100 0.01 0.980832294622694 -2985.03175503971 73.9487734241296 0.0761100584457276 -38881.8459273851 -Loop time of 3.6612 on 4 procs for 100 steps with 8192 atoms - -Performance: 0.236 ns/day, 101.700 hours/ns, 27.313 timesteps/s -98.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.0622 | 1.076 | 1.0936 | 1.1 | 29.39 -Neigh | 0.77462 | 0.79542 | 0.81798 | 1.9 | 21.73 -Comm | 0.024701 | 0.066122 | 0.10261 | 11.1 | 1.81 -Output | 0.50304 | 0.51253 | 0.52111 | 0.9 | 14.00 -Modify | 1.2006 | 1.2082 | 1.2205 | 0.7 | 33.00 -Other | | 0.002962 | | | 0.08 - -Nlocal: 2048 ave 2095 max 1981 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Nghost: 5765 ave 5832 max 5718 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Neighs: 143360 ave 146361 max 139058 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -FullNghs: 286720 ave 293300 max 277340 min -Histogram: 1 0 0 0 0 0 2 0 0 1 - -Total # of neighbors = 1146880 -Ave neighs/atom = 140 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 deleted file mode 100644 index f93605a10a..0000000000 --- a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 +++ /dev/null @@ -1,118 +0,0 @@ -LAMMPS (11 May 2018) -# start a spin-lattice simulation from a data file -units metal -atom_style spin - -dimension 3 -boundary p p p - -# necessary for the serial algorithm (sametag) -atom_modify map array - -read_restart restart_hcp_cobalt.equil -WARNING: Restart file used different # of processors (../read_restart.cpp:723) - restoring atom style spin from restart - orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) - 1 by 2 by 2 MPI processor grid - restoring pair style spin/exchange from restart - 500 atoms - -# setting mass, mag. moments, and interactions - -mass 1 58.93 - -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -# define outputs - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 -Neighbor list info ... - update every 1 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.49954 - ghost atom cutoff = 7.49954 - binsize = 3.74977, bins = 4 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair eam/alloy, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none - (2) pair spin/exchange, perpetual - attributes: full, newton on - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.203 | 6.203 | 6.203 Mbytes -Step Time v_magnorm v_emag v_tmag Temp TotEng - 1000 0 0.106120063678768 -11.8110267448939 5244.87332482316 0 -2206.81097898003 - 1010 0.001 0.106120030254187 -11.8198467883806 5263.87550015043 0.136650306637598 -2206.81097929055 - 1020 0.002 0.106119996655714 -11.8460960476455 5267.299198699 0.542282344092749 -2206.81098022997 - 1030 0.003 0.106119967407682 -11.8891433919665 5252.95473019843 1.20401809237154 -2206.81098172552 - 1040 0.004 0.106119960016585 -11.9479778326021 5220.88686874944 2.10120827278397 -2206.81098371049 - 1050 0.005 0.106119961252471 -12.0212426191481 5172.58712301374 3.20622343988728 -2206.81098610703 - 1060 0.006 0.106119967598995 -12.1072712483404 5110.57504803718 4.48535830705751 -2206.81098879724 - 1070 0.007 0.106119967669058 -12.2041566468564 5038.48927079832 5.90031039867811 -2206.81099161179 - 1080 0.008 0.106119969263395 -12.3098693905406 4961.03212459716 7.41044810751949 -2206.8109943465 - 1090 0.009 0.106119960964075 -12.4224156966204 4883.31968289062 8.97568865379831 -2206.81099680112 - 1100 0.01 0.106119945605273 -12.5400036591612 4809.87930844463 10.5594596175303 -2206.81099883101 -Loop time of 0.304678 on 4 procs for 100 steps with 500 atoms - -Performance: 2.836 ns/day, 8.463 hours/ns, 328.215 timesteps/s -98.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.071445 | 0.073018 | 0.074151 | 0.4 | 23.97 -Neigh | 0.054448 | 0.055709 | 0.057528 | 0.5 | 18.28 -Comm | 0.0061178 | 0.0074609 | 0.0090766 | 1.2 | 2.45 -Output | 0.037489 | 0.038586 | 0.039952 | 0.5 | 12.66 -Modify | 0.12826 | 0.12954 | 0.13065 | 0.3 | 42.52 -Other | | 0.0003686 | | | 0.12 - -Nlocal: 125 ave 129 max 120 min -Histogram: 1 0 0 0 1 0 0 1 0 1 -Nghost: 1387 ave 1392 max 1383 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Neighs: 9125 ave 9428 max 8740 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -FullNghs: 18250 ave 18834 max 17520 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 73000 -Ave neighs/atom = 146 -Neighbor list builds = 100 -Dangerous builds not checked - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 similarity index 50% rename from examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 rename to examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 index 405be50bd9..cc1cb29a6e 100644 --- a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (11 May 2018) +LAMMPS (30 Oct 2019) units metal dimension 3 boundary p p p @@ -12,6 +12,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 1 MPI processor grid reading atoms ... 8192 atoms + read_data CPU = 0.0207078 secs mass 1 58.93 @@ -25,12 +26,12 @@ neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # define outputs and computes -compute out_mag all compute/spin +compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp @@ -45,7 +46,7 @@ thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 100 Neighbor list info ... @@ -65,33 +66,33 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes +Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.980832325249102 -2984.9466433509 51.7121203365409 0 -38881.8459242429 - 10 0.001 0.980832325038224 -2984.94800197308 52.2550760237226 0.00128259392155095 -38881.8459243688 - 20 0.002 0.980832322622779 -2984.95196908579 53.4253029071033 0.0050206854169363 -38881.8459246487 - 30 0.003 0.980832317889283 -2984.95826684048 55.1488791221993 0.0109316238061975 -38881.8459250502 - 40 0.004 0.980832310888481 -2984.96649810512 57.3217709603901 0.0186091353316915 -38881.8459255204 - 50 0.005 0.980832301939686 -2984.97619813381 59.8271487572311 0.0275752699737783 -38881.8459260027 - 60 0.006 0.980832291654664 -2984.98688847988 62.5518654049861 0.0373348857300743 -38881.8459264498 - 70 0.007 0.980832280861627 -2984.99812400566 65.3978892661935 0.0474235455824994 -38881.845926824 - 80 0.008 0.980832270462785 -2985.00952679611 68.286219599829 0.0574425858114516 -38881.8459271072 - 90 0.009 0.980832261284587 -2985.02080458573 71.1539714621652 0.0670788260497413 -38881.8459272915 - 100 0.01 0.980832253960703 -2985.03175506188 73.9486358176052 0.0761100787140068 -38881.8459273845 -Loop time of 12.4286 on 1 procs for 100 steps with 8192 atoms + 0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -37220.5576936917 + 10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -37220.5576943558 + 20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -37220.5576959255 + 30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -37220.5576982168 + 40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -37220.5577010151 + 50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -37220.5577041158 + 60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -37220.5577073311 + 70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -37220.5577104779 + 80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -37220.5577133816 + 90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -37220.5577158996 + 100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -37220.5577179524 +Loop time of 17.5042 on 1 procs for 100 steps with 8192 atoms -Performance: 0.070 ns/day, 345.239 hours/ns, 8.046 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.049 ns/day, 486.227 hours/ns, 5.713 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.0123 | 4.0123 | 4.0123 | 0.0 | 32.28 -Neigh | 3.005 | 3.005 | 3.005 | 0.0 | 24.18 -Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.34 -Output | 1.8465 | 1.8465 | 1.8465 | 0.0 | 14.86 -Modify | 3.5157 | 3.5157 | 3.5157 | 0.0 | 28.29 -Other | | 0.007261 | | | 0.06 +Pair | 5.4555 | 5.4555 | 5.4555 | 0.0 | 31.17 +Neigh | 3.9944 | 3.9944 | 3.9944 | 0.0 | 22.82 +Comm | 0.086468 | 0.086468 | 0.086468 | 0.0 | 0.49 +Output | 2.7685 | 2.7685 | 2.7685 | 0.0 | 15.82 +Modify | 5.1645 | 5.1645 | 5.1645 | 0.0 | 29.50 +Other | | 0.0349 | | | 0.20 Nlocal: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -109,4 +110,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:12 +Total wall time: 0:00:17 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 new file mode 100644 index 0000000000..8c477e633f --- /dev/null +++ b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 @@ -0,0 +1,113 @@ +LAMMPS (30 Oct 2019) +units metal +dimension 3 +boundary p p p + +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array +read_data Norm_randXY_8x8x32.data + orthogonal box = (0 0 0) to (28.32 28.32 113.28) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 8192 atoms + read_data CPU = 0.023248 secs + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs and computes + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 10 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.49954 + ghost atom cutoff = 7.49954 + binsize = 3.74977, bins = 8 8 31 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.422 | 8.508 | 8.751 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 0 0 0.0177864461018739 -1323.65841279979 1274.398774669 0 -37220.5576936996 + 10 0.001 0.0177864050983603 -1323.66900862096 1270.76618998865 0.0100007022583634 -37220.5576943555 + 20 0.002 0.0177863936833753 -1323.70032172864 1259.90276925185 0.0394803245313843 -37220.5576959254 + 30 0.003 0.0177864120892274 -1323.75117990111 1243.50783331745 0.087113273744231 -37220.5576982173 + 40 0.004 0.0177864533855652 -1323.8199247464 1223.91551103958 0.150986513868405 -37220.557701015 + 50 0.005 0.0177865078997919 -1323.90456902433 1203.45516787752 0.228770499151177 -37220.5577041159 + 60 0.006 0.0177865576955448 -1324.0029346455 1183.95517338662 0.317876312538184 -37220.5577073314 + 70 0.007 0.0177865860816348 -1324.11277667948 1166.52467969539 0.415601703342581 -37220.5577104775 + 80 0.008 0.0177865881669081 -1324.23190693081 1151.59982868413 0.519276589926842 -37220.557713381 + 90 0.009 0.0177865780982769 -1324.35831816525 1139.14509878533 0.626406847905203 -37220.557715901 + 100 0.01 0.017786564605084 -1324.49029060173 1128.88143013641 0.734797098519806 -37220.557717952 +Loop time of 7.30477 on 4 procs for 100 steps with 8192 atoms + +Performance: 0.118 ns/day, 202.910 hours/ns, 13.690 timesteps/s +98.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.9727 | 2.0433 | 2.1095 | 3.9 | 27.97 +Neigh | 1.1665 | 1.3031 | 1.4137 | 8.7 | 17.84 +Comm | 0.15743 | 0.31703 | 0.53111 | 28.2 | 4.34 +Output | 1.0547 | 1.0747 | 1.094 | 1.4 | 14.71 +Modify | 2.5296 | 2.5551 | 2.5794 | 1.1 | 34.98 +Other | | 0.01167 | | | 0.16 + +Nlocal: 2048 ave 2061 max 2035 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 5765 ave 5778 max 5752 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 143360 ave 144262 max 142469 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +FullNghs: 286720 ave 288540 max 284900 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 1146880 +Ave neighs/atom = 140 +Neighbor list builds = 100 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:07 diff --git a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 similarity index 54% rename from examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 rename to examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 index 16eb7c3f5e..4ca29113d3 100644 --- a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (11 May 2018) +LAMMPS (30 Oct 2019) # start a spin-lattice simulation from a data file units metal atom_style spin @@ -10,11 +10,13 @@ boundary p p p atom_modify map array read_restart restart_hcp_cobalt.equil +WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:742) restoring atom style spin from restart orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid restoring pair style spin/exchange from restart 500 atoms + read_restart CPU = 0.000402927 secs # setting mass, mag. moments, and interactions @@ -30,12 +32,12 @@ neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice moving timestep 0.0001 # define outputs -compute out_mag all compute/spin +compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp @@ -70,33 +72,33 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes +Per MPI rank memory allocation (min/avg/max) = 6.816 | 6.816 | 6.816 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 1000 0 0.106120063678768 -11.8110267448938 5244.87332482316 0 -2206.81097898043 - 1010 0.001 0.106120047478105 -11.8198467887534 5263.87502105137 0.136650312456579 -2206.81097929055 - 1020 0.002 0.106120026430373 -11.8460960518731 5267.29822866382 0.542282409605327 -2206.81098022997 - 1030 0.003 0.106120005015917 -11.8891434078861 5252.95323564256 1.204018338139 -2206.81098172551 - 1040 0.004 0.106119988532653 -11.9479778701641 5220.88508622311 2.10120884995911 -2206.81098371047 - 1050 0.005 0.10611998133687 -12.021242685853 5172.58549378915 3.20622445795757 -2206.81098610701 - 1060 0.006 0.10611998489458 -12.107271344148 5110.57395203849 4.48535975411235 -2206.81098879725 - 1070 0.007 0.106119996964771 -12.204156761765 5038.48903231346 5.9003121044977 -2206.81099161183 - 1080 0.008 0.106120013042521 -12.3098695046152 4961.0327167967 7.4104497466856 -2206.81099434653 - 1090 0.009 0.106120029236234 -12.4224157835754 4883.3210922213 8.97568980540163 -2206.81099680117 - 1100 0.01 0.106120044071404 -12.5400036896932 4809.88136080052 10.559459821976 -2206.81099883104 -Loop time of 0.833234 on 1 procs for 100 steps with 500 atoms + 1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720089 + 1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2205.76487255098 + 1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2205.76487378396 + 1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2205.76487555634 + 1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2205.76487769286 + 1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2205.7648800529 + 1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2205.76488256723 + 1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2205.76488520043 + 1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2205.76488786887 + 1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2205.76489041327 + 1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2205.76489265824 +Loop time of 1.05153 on 1 procs for 100 steps with 500 atoms -Performance: 1.037 ns/day, 23.145 hours/ns, 120.014 timesteps/s +Performance: 0.822 ns/day, 29.209 hours/ns, 95.100 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.26558 | 0.26558 | 0.26558 | 0.0 | 31.87 -Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 25.62 -Comm | 0.0057988 | 0.0057988 | 0.0057988 | 0.0 | 0.70 -Output | 0.12463 | 0.12463 | 0.12463 | 0.0 | 14.96 -Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 26.73 -Other | | 0.0009537 | | | 0.11 +Pair | 0.3348 | 0.3348 | 0.3348 | 0.0 | 31.84 +Neigh | 0.26691 | 0.26691 | 0.26691 | 0.0 | 25.38 +Comm | 0.007993 | 0.007993 | 0.007993 | 0.0 | 0.76 +Output | 0.14892 | 0.14892 | 0.14892 | 0.0 | 14.16 +Modify | 0.29137 | 0.29137 | 0.29137 | 0.0 | 27.71 +Other | | 0.001526 | | | 0.15 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -114,4 +116,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:00 +Total wall time: 0:00:01 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 new file mode 100644 index 0000000000..5d40efc29b --- /dev/null +++ b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 @@ -0,0 +1,118 @@ +LAMMPS (30 Oct 2019) +# start a spin-lattice simulation from a data file +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +read_restart restart_hcp_cobalt.equil + restoring atom style spin from restart + orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 2 by 2 MPI processor grid + restoring pair style spin/exchange from restart + 500 atoms + read_restart CPU = 0.000858784 secs + +# setting mass, mag. moments, and interactions + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice moving +timestep 0.0001 + +# define outputs + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 10 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.49954 + ghost atom cutoff = 7.49954 + binsize = 3.74977, bins = 4 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720085 + 1010 0.001 0.108317290362529 -10.7743543303489 2527.22680531097 0.146167392137698 -2205.76487255096 + 1020 0.002 0.108317316207642 -10.8022550521284 2509.47840782645 0.577304308061779 -2205.76487378396 + 1030 0.003 0.108317335980455 -10.8476659832667 2487.56119588937 1.27529090130452 -2205.76487555634 + 1040 0.004 0.108317347902639 -10.9092708400684 2463.97936529674 2.21443916694928 -2205.76487769286 + 1050 0.005 0.108317349786635 -10.9855340757384 2440.7044253165 3.36396920446814 -2205.76488005291 + 1060 0.006 0.108317342445881 -11.0748008315013 2418.66438763214 4.68991471343994 -2205.76488256723 + 1070 0.007 0.10831733355314 -11.1753255362286 2397.59228728929 6.15596292529133 -2205.76488520046 + 1080 0.008 0.108317320750099 -11.2852665775656 2376.32820919279 7.7237915384778 -2205.76488786888 + 1090 0.009 0.108317304079233 -11.402724701646 2353.52588586648 9.35409189724323 -2205.7648904133 + 1100 0.01 0.108317284409678 -11.5258560062539 2328.41472376239 11.0087299868288 -2205.76489265829 +Loop time of 0.603216 on 4 procs for 100 steps with 500 atoms + +Performance: 1.432 ns/day, 16.756 hours/ns, 165.778 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1203 | 0.12952 | 0.13546 | 1.6 | 21.47 +Neigh | 0.064357 | 0.080477 | 0.093005 | 4.4 | 13.34 +Comm | 0.016533 | 0.035739 | 0.06195 | 9.9 | 5.92 +Output | 0.063324 | 0.065044 | 0.066794 | 0.5 | 10.78 +Modify | 0.29023 | 0.29189 | 0.29336 | 0.3 | 48.39 +Other | | 0.0005503 | | | 0.09 + +Nlocal: 125 ave 127 max 122 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 1387 ave 1390 max 1385 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 9125 ave 9272 max 8945 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +FullNghs: 18250 ave 18542 max 17812 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 73000 +Ave neighs/atom = 146 +Neighbor list builds = 100 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 similarity index 64% rename from examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 rename to examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 index c3be90cb50..986f93e3e1 100644 --- a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (11 May 2018) +LAMMPS (30 Oct 2019) # fcc cobalt in a 3d periodic box units metal @@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - Time spent = 0.00027585 secs + create_atoms CPU = 0.001122 secs # setting mass, mag. moments, and interactions for cobalt @@ -36,12 +36,12 @@ neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 100.0 0.01 21 -fix 3 all nve/spin lattice no +fix 3 all nve/spin lattice frozen timestep 0.0001 # compute and output options -compute out_mag all compute/spin +compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp @@ -70,33 +70,33 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes +Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes Step Time v_magnorm v_emag Temp TotEng 0 0 0.076558814 1.7982359 0 1.7982359 - 100 0.01 0.079107243 0.56368447 0 0.56368447 - 200 0.02 0.08225862 -0.42421042 0 -0.42421042 - 300 0.03 0.08397714 -1.4964948 0 -1.4964948 - 400 0.04 0.084704989 -2.6740652 0 -2.6740652 - 500 0.05 0.087486342 -4.2043382 0 -4.2043382 - 600 0.06 0.09187261 -5.6687169 0 -5.6687169 - 700 0.07 0.096925249 -6.937499 0 -6.937499 - 800 0.08 0.098988236 -8.2456715 0 -8.2456715 - 900 0.09 0.10434092 -10.111953 0 -10.111953 - 1000 0.1 0.10612006 -11.811027 0 -11.811027 -Loop time of 2.60215 on 1 procs for 1000 steps with 500 atoms + 100 0.01 0.077628154 0.73387834 0 0.73387834 + 200 0.02 0.076678996 -0.4048463 0 -0.4048463 + 300 0.03 0.079174837 -1.3519103 0 -1.3519103 + 400 0.04 0.085031632 -3.0345702 0 -3.0345702 + 500 0.05 0.08702747 -4.0853256 0 -4.0853256 + 600 0.06 0.087066482 -5.259549 0 -5.259549 + 700 0.07 0.089788894 -6.629076 0 -6.629076 + 800 0.08 0.091699611 -8.0574087 0 -8.0574087 + 900 0.09 0.090038899 -9.2012019 0 -9.2012019 + 1000 0.1 0.093257309 -10.470452 0 -10.470452 +Loop time of 3.56687 on 1 procs for 1000 steps with 500 atoms -Performance: 3.320 ns/day, 7.228 hours/ns, 384.297 timesteps/s -99.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2.422 ns/day, 9.908 hours/ns, 280.358 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.35178 | 0.35178 | 0.35178 | 0.0 | 13.52 +Pair | 0.46568 | 0.46568 | 0.46568 | 0.0 | 13.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 0.55 -Output | 1.2046 | 1.2046 | 1.2046 | 0.0 | 46.29 -Modify | 1.0274 | 1.0274 | 1.0274 | 0.0 | 39.48 -Other | | 0.004006 | | | 0.15 +Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.62 +Output | 1.4417 | 1.4417 | 1.4417 | 0.0 | 40.42 +Modify | 1.6335 | 1.6335 | 1.6335 | 0.0 | 45.80 +Other | | 0.003845 | | | 0.11 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -116,4 +116,4 @@ write_restart restart_hcp_cobalt.equil Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 similarity index 64% rename from examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 rename to examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 index e54299b9dd..05f6091f79 100644 --- a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (11 May 2018) +LAMMPS (30 Oct 2019) # fcc cobalt in a 3d periodic box units metal @@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - Time spent = 0.000257969 secs + create_atoms CPU = 0.000901937 secs # setting mass, mag. moments, and interactions for cobalt @@ -36,12 +36,12 @@ neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 100.0 0.01 21 -fix 3 all nve/spin lattice no +fix 3 all nve/spin lattice frozen timestep 0.0001 # compute and output options -compute out_mag all compute/spin +compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp @@ -70,33 +70,33 @@ Neighbor list info ... pair build: full/bin/atomonly stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes +Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes Step Time v_magnorm v_emag Temp TotEng 0 0 0.076558814 1.7982359 0 1.7982359 - 100 0.01 0.081414414 0.70545723 0 0.70545723 - 200 0.02 0.084519539 -0.33171078 0 -0.33171078 - 300 0.03 0.089334139 -1.3988283 0 -1.3988283 - 400 0.04 0.092873722 -2.8519371 0 -2.8519371 - 500 0.05 0.0970839 -4.1531164 0 -4.1531164 - 600 0.06 0.099626132 -5.7993765 0 -5.7993765 - 700 0.07 0.10467169 -7.3011333 0 -7.3011333 - 800 0.08 0.10893493 -8.6918141 0 -8.6918141 - 900 0.09 0.11389657 -10.236174 0 -10.236174 - 1000 0.1 0.1180057 -11.896933 0 -11.896933 -Loop time of 1.05012 on 4 procs for 1000 steps with 500 atoms + 100 0.01 0.078299981 0.88259584 0 0.88259584 + 200 0.02 0.081260508 -0.43484722 0 -0.43484722 + 300 0.03 0.081195603 -1.7408209 0 -1.7408209 + 400 0.04 0.087298495 -3.4139038 0 -3.4139038 + 500 0.05 0.087663924 -4.3766089 0 -4.3766089 + 600 0.06 0.091713683 -5.8534921 0 -5.8534921 + 700 0.07 0.093779119 -6.706628 0 -6.706628 + 800 0.08 0.097960611 -7.8688568 0 -7.8688568 + 900 0.09 0.10193463 -9.5888008 0 -9.5888008 + 1000 0.1 0.10831726 -10.76492 0 -10.76492 +Loop time of 2.36594 on 4 procs for 1000 steps with 500 atoms -Performance: 8.228 ns/day, 2.917 hours/ns, 952.272 timesteps/s -98.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.652 ns/day, 6.572 hours/ns, 422.665 timesteps/s +98.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.08972 | 0.090456 | 0.091872 | 0.3 | 8.61 +Pair | 0.13515 | 0.15276 | 0.16507 | 2.8 | 6.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.016958 | 0.018047 | 0.019791 | 0.8 | 1.72 -Output | 0.36286 | 0.37483 | 0.38975 | 1.6 | 35.69 -Modify | 0.55131 | 0.56541 | 0.57702 | 1.3 | 53.84 -Other | | 0.001374 | | | 0.13 +Comm | 0.08478 | 0.10161 | 0.12408 | 4.5 | 4.29 +Output | 0.50658 | 0.52938 | 0.55066 | 2.3 | 22.38 +Modify | 1.5629 | 1.5794 | 1.6014 | 1.3 | 66.75 +Other | | 0.002834 | | | 0.12 Nlocal: 125 ave 125 max 125 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -116,4 +116,4 @@ write_restart restart_hcp_cobalt.equil Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:01 +Total wall time: 0:00:02 diff --git a/examples/SPIN/run_spin_examples.sh b/examples/SPIN/run_spin_examples.sh new file mode 100755 index 0000000000..a71da82a04 --- /dev/null +++ b/examples/SPIN/run_spin_examples.sh @@ -0,0 +1,120 @@ +#!/bin/bash + +DATE=19Nov19 + +# bfo +cd bfo/ +../../../src/lmp_serial -in in.spin.bfo +cp log.lammps log.${DATE}.spin.bfo.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo +cp log.lammps log.${DATE}.spin.bfo.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# fcc cobalt +cd cobalt_fcc/ +../../../src/lmp_serial -in in.spin.cobalt_fcc +cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.cobalt_fcc +cp log.lammps log.${DATE}.spin.cobalt_fcc.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# hcp cobalt +cd cobalt_hcp/ +../../../src/lmp_serial -in in.spin.cobalt_hcp +cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.cobalt_hcp +cp log.lammps log.${DATE}.spin.cobalt_hcp.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# dipole spin +cd dipole_spin/ +../../../src/lmp_serial -in in.spin.iron_dipole_cut +cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_cut +cp log.lammps log.${DATE}.spin.iron_dipole_cut.g++.4 +../../../src/lmp_serial -in in.spin.iron_dipole_ewald +cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_ewald +cp log.lammps log.${DATE}.spin.iron_dipole_ewald.g++.4 +../../../src/lmp_serial -in in.spin.iron_dipole_pppm +cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_dipole_pppm +cp log.lammps log.${DATE}.spin.iron_dipole_pppm.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# bcc iron +cd iron/ +../../../src/lmp_serial -in in.spin.iron +cp log.lammps log.${DATE}.spin.iron.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron +cp log.lammps log.${DATE}.spin.iron.g++.4 +../../../src/lmp_serial -in in.spin.iron_cubic +cp log.lammps log.${DATE}.spin.iron_cubic.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_cubic +cp log.lammps log.${DATE}.spin.iron_cubic.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# fcc nickel +cd nickel/ +../../../src/lmp_serial -in in.spin.nickel +cp log.lammps log.${DATE}.spin.nickel.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.nickel +cp log.lammps log.${DATE}.spin.nickel.g++.4 +../../../src/lmp_serial -in in.spin.nickel_cubic +cp log.lammps log.${DATE}.spin.nickel_cubic.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.nickel_cubic +cp log.lammps log.${DATE}.spin.nickel_cubic.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# read restart +cd read_restart/ +../../../src/lmp_serial -in in.spin.write_restart +cp log.lammps log.${DATE}.spin.write_restart.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.write_restart +cp log.lammps log.${DATE}.spin.write_restart.g++.4 +../../../src/lmp_serial -in in.spin.restart +cp log.lammps log.${DATE}.spin.restart.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.restart +cp log.lammps log.${DATE}.spin.restart.g++.4 +../../../src/lmp_serial -in in.spin.read_data +cp log.lammps log.${DATE}.spin.read_data.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.read_data +cp log.lammps log.${DATE}.spin.read_data.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# setforce +cd setforce_spin/ +../../../src/lmp_serial -in in.spin.setforce +cp log.lammps log.${DATE}.spin.setforce.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.setforce +cp log.lammps log.${DATE}.spin.setforce.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. + +# spin minimizers +cd spinmin/ +../../../src/lmp_serial -in in.spin.bfo_min +cp log.lammps log.${DATE}.spin.bfo_min.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min +cp log.lammps log.${DATE}.spin.bfo_min.g++.4 +../../../src/lmp_serial -in in.spin.bfo_min_cg +cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min_cg +cp log.lammps log.${DATE}.spin.bfo_min_cg.g++.4 +../../../src/lmp_serial -in in.spin.bfo_min_lbfgs +cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.bfo_min_lbfgs +cp log.lammps log.${DATE}.spin.bfo_min_lbfgs.g++.4 +../../../src/lmp_serial -in in.spin.iron_min +cp log.lammps log.${DATE}.spin.iron_min.g++.1 +mpirun -np 4 ../../../src/lmp_mpi -in in.spin.iron_min +cp log.lammps log.${DATE}.spin.iron_min.g++.4 +rm log.lammps log.cite dump*.lammpstrj +cd .. diff --git a/examples/SPIN/setforce_spin/in.spinmin.setforce b/examples/SPIN/setforce_spin/in.spin.setforce similarity index 86% rename from examples/SPIN/setforce_spin/in.spinmin.setforce rename to examples/SPIN/setforce_spin/in.spin.setforce index 822768e0ef..0d65955a29 100644 --- a/examples/SPIN/setforce_spin/in.spinmin.setforce +++ b/examples/SPIN/setforce_spin/in.spin.setforce @@ -8,7 +8,7 @@ atom_style spin atom_modify map array lattice sc 3.0 -region box block 0.0 10.0 0.0 10.0 0.0 1.0 +region box block 0.0 10.0 0.0 10.0 0.0 4.0 create_box 2 box region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 @@ -47,13 +47,13 @@ variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo 1000 +thermo 100 thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 1 all custom 1000 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7] +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin min_modify alpha_damp 1.0 discrete_factor 20.0 -minimize 1.0e-16 1.0e-16 50000 1000 +minimize 1.0e-16 1.0e-16 1000 100 diff --git a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 new file mode 100644 index 0000000000..da8e705204 --- /dev/null +++ b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 @@ -0,0 +1,141 @@ +LAMMPS (30 Oct 2019) + +units metal +dimension 3 +boundary f f f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.0 +Lattice spacing in x,y,z = 3 3 3 +region box block 0.0 10.0 0.0 10.0 0.0 4.0 +create_box 2 box +Created orthogonal box = (0 0 0) to (30 30 12) + 1 by 1 by 1 MPI processor grid +region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 +region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 +create_atoms 1 region reg1 +Created 120 atoms + create_atoms CPU = 0.000591993 secs +create_atoms 2 region reg2 +Created 80 atoms + create_atoms CPU = 2.19345e-05 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +mass 2 55.845 +set region reg1 spin 2.2 0.0 0.0 1.0 + 120 settings made for spin +set region reg2 spin/random 31 2.2 + 80 settings made for spin/random + +group fixed_spin region reg1 +120 atoms in group fixed_spin + +pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1 +pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211 +pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 fixed_spin setforce/spin 0.0 0.0 0.0 +fix 3 all langevin/spin 0.0 0.1 21 +fix 4 all nve/spin lattice frozen + +timestep 0.0001 + +compute out_mag all spin +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 100 +thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin +min_modify alpha_damp 1.0 discrete_factor 20.0 +minimize 1.0e-16 1.0e-16 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.2 + ghost atom cutoff = 3.2 + binsize = 1.6, bins = 19 19 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes +Step Time v_magx v_magz v_magnorm v_tmag TotEng + 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527 + 100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956838 + 200 0.02 -0.00014757052323624 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713707 + 300 0.03 2.64982966536903e-05 0.590029694756149 0.590102003120244 5.22539631503911e-05 0.0838351677819021 + 400 0.04 1.77805448780044e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245033 + 500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433938002 + 600 0.06 2.24103407431009e-06 0.590257551861528 0.590331542128336 2.99360370345602e-08 0.0838420708305254 + 700 0.07 7.12179152899672e-07 0.5902614042958 0.590335413637883 2.51559188415894e-09 0.0838423375091772 + 800 0.08 2.20574733078571e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463501 + 900 0.09 6.72564339382342e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620733 + 1000 0.1 2.03001940418668e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944954 +Loop time of 0.128906 on 1 procs for 1000 steps with 200 atoms + +98.9% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 0.251043691627 0.0838424398641 0.0838424398945 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1000 1000 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.11267 | 0.11267 | 0.11267 | 0.0 | 87.41 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.10 +Output | 0.0062549 | 0.0062549 | 0.0062549 | 0.0 | 4.85 +Modify | 0.0036588 | 0.0036588 | 0.0036588 | 0.0 | 2.84 +Other | | 0.006197 | | | 4.81 + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 920 ave 920 max 920 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 920 +Ave neighs/atom = 4.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 new file mode 100644 index 0000000000..4889232f9d --- /dev/null +++ b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 @@ -0,0 +1,141 @@ +LAMMPS (30 Oct 2019) + +units metal +dimension 3 +boundary f f f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.0 +Lattice spacing in x,y,z = 3 3 3 +region box block 0.0 10.0 0.0 10.0 0.0 4.0 +create_box 2 box +Created orthogonal box = (0 0 0) to (30 30 12) + 2 by 2 by 1 MPI processor grid +region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 +region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 +create_atoms 1 region reg1 +Created 120 atoms + create_atoms CPU = 0.000560045 secs +create_atoms 2 region reg2 +Created 80 atoms + create_atoms CPU = 0.000101089 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +mass 2 55.845 +set region reg1 spin 2.2 0.0 0.0 1.0 + 120 settings made for spin +set region reg2 spin/random 31 2.2 + 80 settings made for spin/random + +group fixed_spin region reg1 +120 atoms in group fixed_spin + +pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1 +pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211 +pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 anisotropy 5e-05 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 fixed_spin setforce/spin 0.0 0.0 0.0 +fix 3 all langevin/spin 0.0 0.1 21 +fix 4 all nve/spin lattice frozen + +timestep 0.0001 + +compute out_mag all spin +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 100 +thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin +min_modify alpha_damp 1.0 discrete_factor 20.0 +minimize 1.0e-16 1.0e-16 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.2 + ghost atom cutoff = 3.2 + binsize = 1.6, bins = 19 19 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes +Step Time v_magx v_magz v_magnorm v_tmag TotEng + 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527 + 100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956832 + 200 0.02 -0.000147570523236238 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713705 + 300 0.03 2.64982966536902e-05 0.59002969475615 0.590102003120244 5.22539631503911e-05 0.0838351677819014 + 400 0.04 1.77805448780033e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245032 + 500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433937997 + 600 0.06 2.2410340743112e-06 0.590257551861528 0.590331542128336 2.99360370345601e-08 0.0838420708305252 + 700 0.07 7.12179152897591e-07 0.5902614042958 0.590335413637884 2.51559188415894e-09 0.0838423375091767 + 800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497 + 900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728 + 1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951 +Loop time of 0.0892034 on 4 procs for 1000 steps with 200 atoms + +91.7% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + 0.251043691627 0.0838424398641 0.0838424398945 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1000 1000 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.032445 | 0.038594 | 0.054315 | 4.6 | 43.27 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.020121 | 0.035668 | 0.042827 | 4.8 | 39.98 +Output | 0.0024662 | 0.0025705 | 0.0028648 | 0.3 | 2.88 +Modify | 0.00099444 | 0.0010954 | 0.0011995 | 0.2 | 1.23 +Other | | 0.01128 | | | 12.64 + +Nlocal: 50 ave 50 max 50 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 34.5 ave 48 max 22 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 230 ave 230 max 230 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 920 +Ave neighs/atom = 4.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/SPIN/spinmin/in.spinmin.bfo b/examples/SPIN/spinmin/in.spin.bfo_min similarity index 97% rename from examples/SPIN/spinmin/in.spinmin.bfo rename to examples/SPIN/spinmin/in.spin.bfo_min index 5ebc9e0afe..701e049de3 100644 --- a/examples/SPIN/spinmin/in.spinmin.bfo +++ b/examples/SPIN/spinmin/in.spin.bfo_min @@ -9,7 +9,7 @@ atom_style spin atom_modify map array lattice sc 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 1.0 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 create_box 1 box create_atoms 1 box diff --git a/examples/SPIN/spinmin/in.spinmin_cg.bfo b/examples/SPIN/spinmin/in.spin.bfo_min_cg similarity index 94% rename from examples/SPIN/spinmin/in.spinmin_cg.bfo rename to examples/SPIN/spinmin/in.spin.bfo_min_cg index 9d57399a56..7ce29b35ab 100644 --- a/examples/SPIN/spinmin/in.spinmin_cg.bfo +++ b/examples/SPIN/spinmin/in.spin.bfo_min_cg @@ -9,7 +9,7 @@ atom_style spin atom_modify map array lattice sc 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 1.0 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 create_box 1 box create_atoms 1 box @@ -51,4 +51,4 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3 min_style spin/cg # min_modify line spin_none discrete_factor 10.0 -minimize 1.0e-10 1.0e-10 10000 10000 +minimize 1.0e-10 1.0e-10 1000 100 diff --git a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo b/examples/SPIN/spinmin/in.spin.bfo_min_lbfgs similarity index 97% rename from examples/SPIN/spinmin/in.spinmin_lbfgs.bfo rename to examples/SPIN/spinmin/in.spin.bfo_min_lbfgs index 56cd6b8fae..055903ab04 100644 --- a/examples/SPIN/spinmin/in.spinmin_lbfgs.bfo +++ b/examples/SPIN/spinmin/in.spin.bfo_min_lbfgs @@ -52,4 +52,4 @@ dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3 min_style spin/lbfgs # min_modify line spin_cubic discrete_factor 10.0 min_modify norm max -minimize 1.0e-15 1.0e-10 10000 1000 +minimize 1.0e-15 1.0e-10 1000 100 diff --git a/examples/SPIN/spinmin/in.spinmin.iron b/examples/SPIN/spinmin/in.spin.iron_min similarity index 94% rename from examples/SPIN/spinmin/in.spinmin.iron rename to examples/SPIN/spinmin/in.spin.iron_min index ebbd229b89..9ed07eccc7 100644 --- a/examples/SPIN/spinmin/in.spinmin.iron +++ b/examples/SPIN/spinmin/in.spin.iron_min @@ -9,7 +9,7 @@ atom_style spin atom_modify map array lattice bcc 2.8665 -region box block 0.0 4.0 0.0 4.0 0.0 4.0 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 create_box 1 box create_atoms 1 box @@ -52,4 +52,4 @@ dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[ min_style spin min_modify alpha_damp 1.0 discrete_factor 10.0 -minimize 1.0e-10 1.0e-10 100000 1000 +minimize 1.0e-10 1.0e-10 1000 100 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 new file mode 100644 index 0000000000..134ff82ea0 --- /dev/null +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 @@ -0,0 +1,148 @@ +LAMMPS (30 Oct 2019) +# bfo in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + create_atoms CPU = 0.00103712 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 50 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin +min_modify alpha_damp 1.0 discrete_factor 10.0 +minimize 1.0e-10 0.0 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 0 0 0.0100717228668283 -0.162177519662199 14970.7090923449 0 -0.157514482753568 + 50 0.005 0.00013406177065452 -128.226118665465 0.102634444037433 0 -128.28618242467 + 100 0.01 7.67769618983783e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308 + 150 0.015 6.02904602224617e-07 -132.224372015825 0.00974271828169067 0 -132.273190134603 + 200 0.02 6.50197247050607e-07 -132.573383315469 0.00374227079785919 0 -132.617565541035 + 250 0.025 4.40534385751331e-07 -132.729743470508 0.00193340972825779 0 -132.770567114743 + 300 0.03 2.78356316513452e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413 + 350 0.035 1.79684785125462e-07 -132.882714312877 0.000973166792896161 0 -132.919261229743 + 400 0.04 1.10949878458879e-07 -132.935357748213 0.000852955460997589 0 -132.970786605995 + 450 0.045 6.49064465617783e-08 -132.982991683198 0.000790741148426227 0 -133.017887798926 + 500 0.05 3.70514666560433e-08 -133.027689959766 0.000747949132882749 0 -133.062561991888 + 550 0.055 2.12433814830335e-08 -133.070148920145 0.000712637321271171 0 -133.105417593747 + 600 0.06 1.24676590173818e-08 -133.110772798502 0.000685051841817329 0 -133.146767469277 + 650 0.065 7.53611859123344e-09 -133.150126417754 0.000669443562813207 0 -133.187094895709 + 700 0.07 4.63539338668379e-09 -133.189024073453 0.000669619853917951 0 -133.227152349437 + 750 0.075 2.82145833993213e-09 -133.22844627026 0.00068733803508696 0 -133.267881315199 + 800 0.08 1.64378151551878e-09 -133.269413776733 0.00072219769217513 0 -133.310284062462 + 850 0.085 8.88331010921243e-10 -133.312863108453 0.000771645398804489 0 -133.355293578462 + 900 0.09 4.33874801673642e-10 -133.359507749172 0.000830255722998153 0 -133.403626236688 + 950 0.095 1.88127849216404e-10 -133.409630495316 0.000888348219681115 0 -133.455560507802 + 1000 0.1 7.17748877096286e-11 -133.462806227865 0.000931427722404679 0 -133.510640942679 +Loop time of 11.213 on 1 procs for 1000 steps with 5780 atoms + +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -0.157514482754 -133.509516066 -133.510640943 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1000 1000 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.611 | 10.611 | 10.611 | 0.0 | 94.63 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.048211 | 0.048211 | 0.048211 | 0.0 | 0.43 +Output | 0.37333 | 0.37333 | 0.37333 | 0.0 | 3.33 +Modify | 0.038759 | 0.038759 | 0.038759 | 0.0 | 0.35 +Other | | 0.1419 | | | 1.27 + +Nlocal: 5780 ave 5780 max 5780 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1065 ave 1065 max 1065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 92480 ave 92480 max 92480 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:11 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 new file mode 100644 index 0000000000..16e51bd17a --- /dev/null +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 @@ -0,0 +1,148 @@ +LAMMPS (30 Oct 2019) +# bfo in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + create_atoms CPU = 0.00216103 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 50 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin +min_modify alpha_damp 1.0 discrete_factor 10.0 +minimize 1.0e-10 0.0 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586 + 50 0.005 0.000134061770654521 -128.226118665465 0.102634444037434 0 -128.286182424672 + 100 0.01 7.67769618983817e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308 + 150 0.015 6.02904602224806e-07 -132.224372015825 0.00974271828169071 0 -132.273190134602 + 200 0.02 6.50197247050491e-07 -132.573383315469 0.00374227079785921 0 -132.617565541034 + 250 0.025 4.4053438575152e-07 -132.729743470508 0.0019334097282578 0 -132.770567114743 + 300 0.03 2.78356316513274e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413 + 350 0.035 1.79684785125388e-07 -132.882714312877 0.000973166792896165 0 -132.919261229742 + 400 0.04 1.10949878459078e-07 -132.935357748213 0.000852955460997588 0 -132.970786605995 + 450 0.045 6.49064465617817e-08 -132.982991683198 0.000790741148426224 0 -133.017887798927 + 500 0.05 3.70514666559952e-08 -133.027689959766 0.00074794913288275 0 -133.06256199189 + 550 0.055 2.12433814830885e-08 -133.070148920145 0.00071263732127117 0 -133.105417593745 + 600 0.06 1.24676590171361e-08 -133.110772798503 0.000685051841817325 0 -133.14676746928 + 650 0.065 7.53611859129351e-09 -133.150126417754 0.000669443562813208 0 -133.187094895708 + 700 0.07 4.63539338651321e-09 -133.189024073453 0.000669619853917953 0 -133.227152349439 + 750 0.075 2.82145833974835e-09 -133.22844627026 0.000687338035086961 0 -133.267881315198 + 800 0.08 1.64378151566173e-09 -133.269413776733 0.000722197692175127 0 -133.310284062463 + 850 0.085 8.883310104497e-10 -133.312863108454 0.000771645398804486 0 -133.355293578462 + 900 0.09 4.33874801863461e-10 -133.359507749172 0.000830255722998156 0 -133.403626236688 + 950 0.095 1.8812784924272e-10 -133.409630495316 0.000888348219681112 0 -133.455560507802 + 1000 0.1 7.17748875671948e-11 -133.462806227865 0.000931427722404681 0 -133.510640942679 +Loop time of 3.46778 on 4 procs for 1000 steps with 5780 atoms + +99.2% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -0.157514482754 -133.509516066 -133.510640943 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1000 1000 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4063 | 2.831 | 3.0798 | 15.5 | 81.64 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.21179 | 0.45698 | 0.87844 | 38.4 | 13.18 +Output | 0.1139 | 0.11396 | 0.11409 | 0.0 | 3.29 +Modify | 0.0079708 | 0.0099814 | 0.011315 | 1.2 | 0.29 +Other | | 0.05581 | | | 1.61 + +Nlocal: 1445 ave 1445 max 1445 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 555 ave 555 max 555 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 23120 ave 23120 max 23120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 new file mode 100644 index 0000000000..0687081521 --- /dev/null +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 @@ -0,0 +1,141 @@ +LAMMPS (30 Oct 2019) +# bfo in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + create_atoms CPU = 0.00103903 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +# pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 100 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin/cg +# min_modify line spin_none discrete_factor 10.0 +minimize 1.0e-10 1.0e-10 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 0 0 0.0100717228668283 -0.162177519662199 14970.7090923449 0 -0.157514482753568 + 100 0.01 8.97646420937928e-06 -132.756468673032 0.00226858475243124 0 -132.798812395869 + 200 0.02 5.70496744394871e-06 -133.065966570145 0.000924384747875191 0 -133.105411060402 + 300 0.03 7.08166486347207e-06 -133.359072681024 0.00128114254070689 0 -133.406669528642 + 400 0.04 4.6022497035281e-06 -133.668643035704 0.00082233479844806 0 -133.725353643023 + 500 0.05 3.13737045264263e-06 -133.819548711647 0.00036967841746145 0 -133.878037514586 + 600 0.06 2.55239214470191e-06 -133.889302880669 0.000169614248283497 0 -133.948327309748 + 700 0.07 1.92236411979773e-06 -133.920147501261 7.31985644003828e-05 0 -133.979597440787 + 800 0.08 1.40879742056288e-06 -133.933445418833 3.19349095035102e-05 0 -133.993344750158 + 900 0.09 1.02629246258505e-06 -133.939321574068 1.44399877051466e-05 0 -133.999611147323 + 1000 0.1 7.52253147839439e-07 -133.942032102451 6.85789018963958e-06 0 -134.002604512511 +Loop time of 10.4788 on 1 procs for 1000 steps with 5780 atoms + +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -0.157514482754 -134.00257032 -134.002604513 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 2.122e-314 0 + Iterations, force evaluations = 1000 1000 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.7413 | 9.7413 | 9.7413 | 0.0 | 92.96 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.033583 | 0.033583 | 0.033583 | 0.0 | 0.32 +Output | 0.33068 | 0.33068 | 0.33068 | 0.0 | 3.16 +Modify | 0.033124 | 0.033124 | 0.033124 | 0.0 | 0.32 +Other | | 0.3401 | | | 3.25 + +Nlocal: 5780 ave 5780 max 5780 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1065 ave 1065 max 1065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 92480 ave 92480 max 92480 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:10 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 new file mode 100644 index 0000000000..b1dfabd35e --- /dev/null +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 @@ -0,0 +1,141 @@ +LAMMPS (30 Oct 2019) +# bfo in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + create_atoms CPU = 0.000909805 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 1.0 +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +# pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 100 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin/cg +# min_modify line spin_none discrete_factor 10.0 +minimize 1.0e-10 1.0e-10 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Line search incompatible gneb (../min_spin_cg.cpp:105) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 0 0 0.0100717228668283 -0.162177519662199 14970.709092345 0 -0.157514482753586 + 100 0.01 8.97646420936397e-06 -132.756468673032 0.00226858475243123 0 -132.79881239587 + 200 0.02 5.7049674439631e-06 -133.065966570145 0.000924384747875186 0 -133.105411060402 + 300 0.03 7.08166486348038e-06 -133.359072681024 0.00128114254070688 0 -133.406669528642 + 400 0.04 4.60224970353229e-06 -133.668643035703 0.000822334798448062 0 -133.725353643022 + 500 0.05 3.13737045264193e-06 -133.819548711647 0.000369678417461456 0 -133.878037514585 + 600 0.06 2.55239214469856e-06 -133.889302880669 0.0001696142482835 0 -133.948327309746 + 700 0.07 1.92236411979341e-06 -133.920147501261 7.31985644003847e-05 0 -133.979597440788 + 800 0.08 1.40879742055238e-06 -133.933445418833 3.19349095035109e-05 0 -133.993344750158 + 900 0.09 1.02629246257047e-06 -133.939321574068 1.44399877051467e-05 0 -133.999611147322 + 1000 0.1 7.52253147824893e-07 -133.942032102451 6.85789018963965e-06 0 -134.002604512509 +Loop time of 4.52508 on 4 procs for 1000 steps with 5780 atoms + +97.3% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -0.157514482754 -134.00257032 -134.002604513 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1000 1000 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.7814 | 3.2998 | 3.808 | 25.6 | 72.92 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.37682 | 0.87552 | 1.3847 | 48.7 | 19.35 +Output | 0.1621 | 0.16349 | 0.16483 | 0.3 | 3.61 +Modify | 0.0099754 | 0.012567 | 0.014974 | 2.1 | 0.28 +Other | | 0.1737 | | | 3.84 + +Nlocal: 1445 ave 1445 max 1445 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 555 ave 555 max 555 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 23120 ave 23120 max 23120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 new file mode 100644 index 0000000000..b13ce090e4 --- /dev/null +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 @@ -0,0 +1,139 @@ +LAMMPS (30 Oct 2019) +# bfo in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 1.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 3.96) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 1156 atoms + create_atoms CPU = 0.000702858 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 1.0 +set group all spin/random 11 2.50 + 1156 settings made for spin/random + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 50 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin/lbfgs +# min_modify line spin_cubic discrete_factor 10.0 +min_modify norm max +minimize 1.0e-15 1.0e-10 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 2 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 0 0 0.0205636053306396 -0.217760509274283 1541.29975585881 0 -0.21723077139301 + 50 0.005 0.000966655616832908 -19.2878369426356 0.312860071233838 0 -19.3229939390148 + 100 0.01 0.00154452800146007 -19.5948898197921 0.365367666925721 0 -19.6389064900417 + 150 0.015 4.90329738897855e-05 -19.6962578948663 0.000386378108166462 0 -19.704713985757 + 200 0.02 1.39636819172648e-06 -19.6975289055185 6.05740522809686e-05 0 -19.7059135025107 + 250 0.025 7.30255912392386e-08 -19.6975359463778 7.86050372080572e-09 0 -19.7059189975433 + 300 0.03 2.3618265959146e-09 -19.6975359475117 1.36402599486317e-13 0 -19.70591910974 + 347 0.0347 1.42160367645076e-11 -19.6975359475123 2.85504863224395e-16 0 -19.7059191162178 +Loop time of 0.427798 on 1 procs for 347 steps with 1156 atoms + +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -0.217230771393 -19.7059191162 -19.7059191162 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 347 347 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.36166 | 0.36166 | 0.36166 | 0.0 | 84.54 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.39 +Output | 0.02019 | 0.02019 | 0.02019 | 0.0 | 4.72 +Modify | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.57 +Other | | 0.04184 | | | 9.78 + +Nlocal: 1156 ave 1156 max 1156 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 213 ave 213 max 213 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 9248 ave 9248 max 9248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9248 +Ave neighs/atom = 8 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 new file mode 100644 index 0000000000..2a5917663e --- /dev/null +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 @@ -0,0 +1,139 @@ +LAMMPS (30 Oct 2019) +# bfo in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 1.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 3.96) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 1156 atoms + create_atoms CPU = 0.000618935 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 1.0 +set group all spin/random 11 2.50 + 1156 settings made for spin/random + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +#pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 50 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin/lbfgs +# min_modify line spin_cubic discrete_factor 10.0 +min_modify norm max +minimize 1.0e-15 1.0e-10 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Line search incompatible gneb (../min_spin_lbfgs.cpp:109) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 2 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (3) pair spin/dmi, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.619 | 7.619 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 0 0 0.0205636053306396 -0.217760509274282 1541.29975585882 0 -0.217230771393012 + 50 0.005 0.000966655616837406 -19.2878369426356 0.312860071233841 0 -19.3229939390148 + 100 0.01 0.00154452800191107 -19.5948898197917 0.365367666925029 0 -19.6389064900413 + 150 0.015 4.89955946750017e-05 -19.6962580067431 0.000385536538802408 0 -19.7047140195852 + 200 0.02 5.66300530875654e-05 -19.6975252647309 9.8679922880911e-05 0 -19.7059140354146 + 250 0.025 5.21141123128679e-08 -19.6975359469038 2.52554968535685e-09 0 -19.7059189333986 + 300 0.03 2.9845103782958e-09 -19.6975359475094 2.31782597655471e-11 0 -19.7059191124033 + 342 0.0342 1.0526549233076e-10 -19.6975359475123 3.65641352240487e-16 0 -19.7059191178145 +Loop time of 0.234594 on 4 procs for 342 steps with 1156 atoms + +93.1% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -0.217230771393 -19.7059191178 -19.7059191178 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 342 342 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.097515 | 0.12325 | 0.15193 | 7.4 | 52.54 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.038284 | 0.061142 | 0.081045 | 8.1 | 26.06 +Output | 0.008667 | 0.0086921 | 0.0087271 | 0.0 | 3.71 +Modify | 0.00063705 | 0.00084341 | 0.0010526 | 0.0 | 0.36 +Other | | 0.04067 | | | 17.34 + +Nlocal: 289 ave 289 max 289 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 111 ave 111 max 111 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2312 ave 2312 max 2312 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9248 +Ave neighs/atom = 8 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 new file mode 100644 index 0000000000..637c624a7c --- /dev/null +++ b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 @@ -0,0 +1,126 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.00061512 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin/random 31 2.2 + 250 settings made for spin/random +#set group all spin 2.2 1.0 1.0 -1.0 + +pair_style spin/exchange 3.5 +pair_coeff * * exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 +fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 100 +thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin +min_modify alpha_damp 1.0 discrete_factor 10.0 +minimize 1.0e-10 1.0e-10 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.848 | 6.848 | 6.848 Mbytes +Step Time v_magx v_magz v_magnorm v_tmag TotEng + 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.701465876910694 + 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -50.578744362023 + 200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -50.5787971409244 + 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -50.5788061208586 + 400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -50.5788161053511 + 500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -50.5788272748485 + 600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -50.5788397688161 + 700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -50.5788537427261 + 800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -50.5788693699026 + 900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -50.5788868434701 + 1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -50.5789063784909 +Loop time of 0.215249 on 1 procs for 1000 steps with 250 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -0.701465876911 -50.5789061722 -50.5789063785 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1000 1000 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.19278 | 0.19278 | 0.19278 | 0.0 | 89.56 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0062225 | 0.0062225 | 0.0062225 | 0.0 | 2.89 +Output | 0.0085046 | 0.0085046 | 0.0085046 | 0.0 | 3.95 +Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.80 +Other | | 0.006012 | | | 2.79 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 315 ave 315 max 315 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 3200 ave 3200 max 3200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3200 +Ave neighs/atom = 12.8 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 new file mode 100644 index 0000000000..70f395ab08 --- /dev/null +++ b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 @@ -0,0 +1,126 @@ +LAMMPS (30 Oct 2019) +# bcc iron in a 3d periodic box + +units metal +dimension 3 +boundary p p f +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 250 atoms + create_atoms CPU = 0.000644922 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin/random 31 2.2 + 250 settings made for spin/random +#set group all spin 2.2 1.0 1.0 -1.0 + +pair_style spin/exchange 3.5 +pair_coeff * * exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +#fix 1 all precession/spin zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 +fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0 +fix_modify 1 energy yes + +timestep 0.0001 + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 100 +thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +min_style spin +min_modify alpha_damp 1.0 discrete_factor 10.0 +minimize 1.0e-10 1.0e-10 1000 100 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) +WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:87) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.6 + ghost atom cutoff = 3.6 + binsize = 1.8, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.828 | 6.829 | 6.829 Mbytes +Step Time v_magx v_magz v_magnorm v_tmag TotEng + 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.701465876910695 + 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -50.5787443620229 + 200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -50.5787971409246 + 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -50.5788061208592 + 400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -50.5788161053499 + 500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -50.5788272748473 + 600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -50.5788397688148 + 700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -50.5788537427249 + 800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -50.5788693699014 + 900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -50.5788868434688 + 1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -50.5789063784897 +Loop time of 0.229203 on 4 procs for 1000 steps with 250 atoms + +85.9% CPU use with 4 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -0.701465876911 -50.5789061722 -50.5789063785 + Force two-norm initial, final = 0 0 + Force max component initial, final = 0 0 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1000 1000 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.06774 | 0.080677 | 0.097769 | 4.4 | 35.20 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.10574 | 0.11072 | 0.11498 | 1.0 | 48.31 +Output | 0.0061452 | 0.0061803 | 0.0062776 | 0.1 | 2.70 +Modify | 0.00074291 | 0.00096381 | 0.0014563 | 0.0 | 0.42 +Other | | 0.03066 | | | 13.38 + +Nlocal: 62.5 ave 65 max 60 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 217.5 ave 240 max 195 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 800 ave 825 max 775 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3200 +Ave neighs/atom = 12.8 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 From 51743655703cbfa3e31c41894316df5f451343bb Mon Sep 17 00:00:00 2001 From: ares20105 Date: Wed, 20 Nov 2019 13:21:41 -0700 Subject: [PATCH 054/151] add force modifications. Previous code does not call force modify, thus the dynamical matrix calculation does not work for other potentials defined via modify --- src/USER-PHONON/dynamical_matrix.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/USER-PHONON/dynamical_matrix.cpp b/src/USER-PHONON/dynamical_matrix.cpp index 1495219124..6bb843c16e 100644 --- a/src/USER-PHONON/dynamical_matrix.cpp +++ b/src/USER-PHONON/dynamical_matrix.cpp @@ -19,6 +19,7 @@ #include "improper.h" #include "kspace.h" #include "update.h" +#include "modify.h" #include "neighbor.h" #include "pair.h" #include "timer.h" @@ -385,6 +386,7 @@ void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude) void DynamicalMatrix::update_force() { force_clear(); + int n_post_force = modify->n_post_force; if (pair_compute_flag) { force->pair->compute(eflag,vflag); @@ -405,6 +407,11 @@ void DynamicalMatrix::update_force() comm->reverse_comm(); timer->stamp(Timer::COMM); } + + // force modifications, + if (n_post_force) modify->post_force(vflag); + timer->stamp(Timer::MODIFY); + ++ update->nsteps; } From c14ac53306d9c880f0fbaf511135d2e3b60846e5 Mon Sep 17 00:00:00 2001 From: lucienPan Date: Thu, 21 Nov 2019 12:28:18 -0500 Subject: [PATCH 055/151] Patch of class2 dihedral in OMP and Kokkos --- src/KOKKOS/dihedral_class2_kokkos.cpp | 5 +++++ src/USER-OMP/dihedral_class2_omp.cpp | 5 +++++ 2 files changed, 10 insertions(+) diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index 4b8d171f61..5f304d2620 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -253,6 +253,11 @@ void DihedralClass2Kokkos::operator()(TagDihedralClass2Compute Date: Thu, 21 Nov 2019 17:09:24 -0500 Subject: [PATCH 056/151] replace non-UTF-8 compliant character with ASCII --- src/USER-INTEL/intel_intrinsics.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-INTEL/intel_intrinsics.h b/src/USER-INTEL/intel_intrinsics.h index 069eb5bed5..ee20cd1119 100644 --- a/src/USER-INTEL/intel_intrinsics.h +++ b/src/USER-INTEL/intel_intrinsics.h @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Markus Höhnerbach (RWTH) + Contributing author: Markus Hoehnerbach (RWTH) ------------------------------------------------------------------------- */ // This file provides an intrinsics abstraction that allows access to the From 0085aaabd292270f8f254f0a61c65728b5440cef Mon Sep 17 00:00:00 2001 From: lucienPan Date: Thu, 21 Nov 2019 18:00:18 -0500 Subject: [PATCH 057/151] Patch of Dihedral class2 KOKKOS Since the costh12 costh13 costh13 and costh0 are declared as const, a hack using const_cast is used to work around this. --- src/KOKKOS/dihedral_class2_kokkos.cpp | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index 5f304d2620..39be838d7e 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -253,10 +253,16 @@ void DihedralClass2Kokkos::operator()(TagDihedralClass2Compute(costh12); + F_FLOAT& ctmp13 = const_cast(costh13); + F_FLOAT& ctmp23 = const_cast(costh23); + F_FLOAT& ctmp0 = const_cast(c0); + ctmp12 = MAX(MIN(costh12, 1.0), -1.0); + ctmp13 = MAX(MIN(costh13, 1.0), -1.0); + ctmp23 = MAX(MIN(costh23, 1.0), -1.0); + ctmp0 = costh13; + } // cos and sin of 2 angles and final c From 54f998bde53e67a7ea263b04bae65275399b26b5 Mon Sep 17 00:00:00 2001 From: lucienPan Date: Thu, 21 Nov 2019 18:00:18 -0500 Subject: [PATCH 058/151] Patch of Dihedral class2 KOKKOS Since the costh12, costh13, costh23 and c0 are declared as const, a hack using const_cast is used to work around this. --- src/KOKKOS/dihedral_class2_kokkos.cpp | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp index 5f304d2620..39be838d7e 100644 --- a/src/KOKKOS/dihedral_class2_kokkos.cpp +++ b/src/KOKKOS/dihedral_class2_kokkos.cpp @@ -253,10 +253,16 @@ void DihedralClass2Kokkos::operator()(TagDihedralClass2Compute(costh12); + F_FLOAT& ctmp13 = const_cast(costh13); + F_FLOAT& ctmp23 = const_cast(costh23); + F_FLOAT& ctmp0 = const_cast(c0); + ctmp12 = MAX(MIN(costh12, 1.0), -1.0); + ctmp13 = MAX(MIN(costh13, 1.0), -1.0); + ctmp23 = MAX(MIN(costh23, 1.0), -1.0); + ctmp0 = costh13; + } // cos and sin of 2 angles and final c From 89bb2ef83fd8e22fc534fe0a7b6e71dc2e4e0484 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 22 Nov 2019 12:07:05 -0700 Subject: [PATCH 059/151] Commit JT 112219 - improved figure in precession/spin documentation - corrected other pair/spin interactions --- doc/src/JPG/zeeman_langevin.jpg | Bin 46268 -> 174590 bytes src/SPIN/pair_spin_dipole_cut.cpp | 2 +- src/SPIN/pair_spin_dmi.cpp | 7 +++---- src/SPIN/pair_spin_exchange.cpp | 3 ++- src/SPIN/pair_spin_magelec.cpp | 26 +++++++++++++------------- src/SPIN/pair_spin_neel.cpp | 2 +- 6 files changed, 20 insertions(+), 20 deletions(-) diff --git a/doc/src/JPG/zeeman_langevin.jpg b/doc/src/JPG/zeeman_langevin.jpg index c42c49b6c0a5c37387965c779ccbf1fa07d53959..53ce77d2a8d94d200577e8e1b0164ed238d2d483 100644 GIT binary patch literal 174590 zcmeFa1yq&G`Z&C4q`N~Jq@=qW0R<63N-1e1l}1tN?(Qx@kd%<_PLb}Emh`_t*kGJ< zJ#l|)ec!t8VL8t{J@ZaJGy6SXhrUh#P^87B!~tMnV1Opze}Jza0U`hhaPZSV-~$Q# zgMx*Ef`o*EgMopDMSw#=JLP15xz{JEvK*q+w!oWepz{EIJ z0tNw;frPpS1$7Mr5grlaFF#*D08n9}m|?OYz)%6;s9+GNU|;J1ga9xA1kl@4htD5q z7+5Gs2yn1#Kr#Uk4Sq_$AOZl8P!P~C;9#&{M*s*AKq?9Z3IG7se;vd@1o6UJZ~wXR zv&RQxriB86Ai}>5%;7>tk50ebDZxexpo|_PU5XWYM3n)o^#9TWH_`M-4yn64d2stK zZI)Ry{t$a^9NB?W^|`%GqM&V%>1TfW7ckfqU;G6O^Ldk~`XU2SXD@gGBh%~&JiN%j zxbM1rgTeL%t`i4-y&#;Xa1$NnZK~2wW09H5Umh%N83)^GcXAyZG@LVmr_qU|g9H?G zhkgk^^DHc`zM#O#lwW`VxatVPu8SOa5Cez_f;ST90uM~DlRNlqhg(r1m%&gqchZa< zk4?4fEeoD=&?;D1UBH0v)Ca$FIp+Z&qbh}dxyXPigo4b1DWj8>T@V0@DTN^TagYcI z1_BVgcmxpb)9f~bhltCztvsbm)mO=<@YM5Y$Qe8UzCY z=x3~)fT@RX6Bfz}Q|}@6Ten}Op2FZ^3@$(70KoDphhDx75FJWS25AD60|C%>tkj?k z5TIs00st)XZ!gV0hmK+4wt*w=91q*$jL=?2%ojj(>iT!l8 zrw*?0{WB1Q#L?x725?u#Y5)KOS={YfRsB-^UJiVJZ<9^a3A{Z+tMnDVe+K?gy9gDs zQu2=g02m}^zp%pB#pBcSnKp4rLX#%g{p-{L&8h#)8b}&aF;BX0pc<410`aY%PqSdH z^*pa$3}~~coj4pGAD-c^vi(i?mz4|D1;MhcUeH|7Gi%T9anBSrt!&L;t~~s&8G+WJ znD|}-hWE6Qo<7vVhu?s2|3X1)x|~5U^YbHE0>VkF>(-d#IH^z5->rpF_V$rqW&Y1F z6s7t%bs*MD%pa8)ARhxx{vwYpEo1iO)cXYP-O_AZ_J<$^zXc?>z5&3p*SHP3t(1jP z1HhU{>s`R4Le0mh(f0UfWo}7_cf}`rDW)LNP%{db-B5U@=5i`>_JF@+JcqvJ@93Tn zxUlMLbUQthOZ*Z7ye3#1V+I3j&SfTfMhVVNz+vVuJf~9xSO^c4vms2bab8S1f8lNB zNB}tAJ!lV@>bh6K2Cgu8oF#2I26svDy(8l0AC)337-@5dk_h3`b(Me-2GCvQ$GtY{lis~41P-nfM)+Wac=erh50 zU3V3z1!rl{Y`1CaV{nz~?P8aK@uF3mC>y(3a(cEg5y7?7sZ4%P{bq0Ai<&+@fG)rNbqiRyj7UpRB9Wt zVTbW(nOy9dxR11*&_&|_K*4H0ysG=VmjM6}6LZnnnTB9^IXh@xx0rSueO~ivSq+S&WDzmn-sMkzRCbfn8TH008Z$ zFhuLO6J19gWs0$ULPWn~`oqi>AI^C|m?!Q53X%R-B{6WFu4aMD#m~)- zk>%Z9E2h0fuCv%rd|c-%&YJ-LZBzh!#^oKH zI7NQn@6RxeQS(XI>*I~xgns4+4*rtqUu;|VcHB>C|LK99-2Z`vFYVzs3}~?eArME} zPkDy?wgdTI0%CHWL4V*-twpcYeALo&+0+%KtkKLs!G33~`g_j5kOPghxG#GtjaknW zeLviuD+33EFzFchsMwmiktL$g8GYbD?_9T1X8!j#L}0?$Lubm7CujK{V?0N{J79fk z|7^#1ZWWY3^Q{(@!+WUQ>$h(gDt0KQ+s41E&;}y^Rp4?kB@p)I)IE~+^9a4&oZ%<5 z&vLDWb${U3K3FflDZlBcau6IH^44UFL7<0`r$e1NBFE*gn!n%&O*Iak3Gft;C+1_w z`V=L$4`b1$ZzOrkA?08Hr6Vx&OFj#zq}b2aK0zz?xN<~wm}ypE#^|l;s2IfEuDsCx zSJMk`!2P%y!)Ib4?z_NY#1dN+v0f7nnOtLFZe!kH1FT`W{6g;urjOpnz5ex3$Yb%z z;(1MkF+-mQ0WIV#vilvsVE>OOa3tYs+PkV}e9)R~VE(cWx|WInxVp($*P+{zxHCL6 z2vyQ&+w`AxfgN4%vWaM0RYl*e;2;W%^0S0L+(@#0`D5?@S@KsHP_4YY4rBG!)1iL? z;>%-^&-y*#46YnRccq9D&o6ljbf z=zVR6e2w)?;_7PqI~BacPTEeBDtXUxLQI%PvWp4^@M7P#*R!OA;(W*Vn;B3?1q*M- zxRdJr=f)w~x3HWRZyt2L*B^Vtk$~SXBHxwOa{QtFZ4cctJ=yB=-|+!de(-Qw5gEex zQx|?*T%5Ue{tq!@>@s)zhzi4tTa=+(Yo>-P!Td7g?(ia^s!9syBY3+_fJ#M`23CQPmKav- zx35f>Rc_2L5^VCtiq&-H@C+}x{Hcjw5JA;_PScy};UN$I1>-jq>};HO!q9R`@Gx0u zEE@;%P)56by2Z_*2UvD&QIC^d1c)m61)TX^{!qa$2w)9l6v77Ib=k+lW873ve!=?< z1@`4|%SWKoqG|~E_NSRlXDt>UzOjk(i}oLjO76!`)@C?+-v`p=P$i_pkj!v9Upri zz2?c#s&NhT_wzypthD9Az2f0*g97n?#qj0i_)Y3Rl^1}qwvHDvHuV+2pJ!^%V4kF@ z#1>W8Vp_}-li84@E}4Ayi1Hs0Kf5bWyncg8kR1AEK7OT9N%E2nF$;O3^7>nwTrrt)QXU z#7uU1q|j5A^C!kXLR<~4w6Nf=v!TGax9Mg4*-!^k1X zmeVm`I(IDNZ&Y^t!J0>D=g@B=V4i1t$e~%o3YjB*pcn~M>{xPwx}L&8b7O!b5x|VP4!YLZ}V)aX7~>o?T?o(Mj?Bs000E=#3;*c zN&}p0wa6TJuB0n{{?R5YUDF6P)gm{)c0ag?Hty(ERR>mvoDR!Rk`6hxWWNv5fxGJ~2%es3 zZdsq7s47LNnP{tY&RJSlJnv$#l3)w@w5K`HuDN|U0h~1=c=8ALEgd%X_OrgMx&c@6 z0I<%W`5Ll$;JN`g`uz|A|KWbZxmy^+7FQiSho7~yz54~4R!hyM8UVP5?`>CZ;%B&o zM$acK2mtf84>7HpQi{zZVyY6VEZrv>Y^>FOsBCz5@gRmpwui)jS5Cc>Aw(f`H2hEEW;zG6#Y#4kkc| zGhhSLz|7@))M-u$vT5xb8XWP>qYg)I;`#N~y%?E-BDDzs&Fb6r8w$HUPIouoarQT1)E~F zJz_KO;!IT$NcE?fJG}sM{(z~WTgG2xzPoL54=NXg|Ngp7a*@jg<@@V4>GV$=jvZR~ zJgZ`;=3B?x)fBz!J}v`<%tqQxde%Och4P#@!pPmbKx{ZwSDykj10DZ0RjZ5{C8b0 zazqeg7a+hEx%6@i#S2q$PC#zn2khe^T(Cho2;CN< zq(zk%9o(-S=o9OIHUPyg1P@y*_!9wcG?vJfI}m*BCkoiT&;)F1;6a7|Poy+SRL58a zFGe)2E2QSR1m@>?E>|$$K(G*52D{sLe!{~F`N$3^CcEdrcLn|=MYF{jRg%!$%*g$d z95PdAyRa_HrV$w>-uaQiDGyjc`xBj@2gLC|2|y5_iNqWHT=@`8kvJWc{

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zIKSvUe|cJ{p!(c()8wWpyCtTEqB;Kj0IH;`;zzC$)W38nJ|@Ma*5pcn}lM`HUJJ9S5vXCwk(=4U&hZOHhh0KCcgXc G)&Bw1Mol~b diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp index a393fe7021..a7372b480d 100644 --- a/src/SPIN/pair_spin_dipole_cut.cpp +++ b/src/SPIN/pair_spin_dipole_cut.cpp @@ -252,7 +252,7 @@ void PairSpinDipoleCut::compute(int eflag, int vflag) if (eflag) { if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; + evdwl *= 0.5*hbar; } } else evdwl = 0.0; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index af68c0d256..04c2dc408d 100644 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -319,7 +319,6 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) // if interaction applies to type ii, // locflag = 1 and compute pair interaction - //i = ilist[ii]; if (locflag == 1) { xi[0] = x[ii][0]; @@ -373,9 +372,9 @@ void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double dmiy = eij[2]*v_dmx[itype][jtype] - eij[0]*v_dmz[itype][jtype]; dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype]; - fmi[0] -= 2.0*(dmiy*spj[2] - dmiz*spj[1]); - fmi[1] -= 2.0*(dmiz*spj[0] - dmix*spj[2]); - fmi[2] -= 2.0*(dmix*spj[1] - dmiy*spj[0]); + fmi[0] -= (dmiy*spj[2] - dmiz*spj[1]); + fmi[1] -= (dmiz*spj[0] - dmix*spj[2]); + fmi[2] -= (dmix*spj[1] - dmiy*spj[0]); } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 2aa8b99f32..6eacb04ee3 100644 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -242,7 +242,8 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; + evdwl *= 0.5*hbar; + // evdwl *= hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 664f8df56c..fabad4ae4d 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -251,7 +251,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; + evdwl *= 0.5*hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, @@ -362,17 +362,17 @@ void PairSpinMagelec::compute_magelec(int i, int j, double eij[3], double fmi[3] vy = v_mey[itype][jtype]; vz = v_mez[itype][jtype]; - meix = vy*eij[2] - vz*eij[1]; - meiy = vz*eij[0] - vx*eij[2]; - meiz = vx*eij[1] - vy*eij[0]; + meix = (vy*eij[2] - vz*eij[1]); + meiy = (vz*eij[0] - vx*eij[2]); + meiz = (vx*eij[1] - vy*eij[0]); meix *= ME[itype][jtype]; meiy *= ME[itype][jtype]; meiz *= ME[itype][jtype]; - fmi[0] += spj[1]*meiz - spj[2]*meiy; - fmi[1] += spj[2]*meix - spj[0]*meiz; - fmi[2] += spj[0]*meiy - spj[1]*meix; + fmi[0] += (spj[1]*meiz - spj[2]*meiy); + fmi[1] += (spj[2]*meix - spj[0]*meiz); + fmi[2] += (spj[0]*meiy - spj[1]*meix); } /* ---------------------------------------------------------------------- */ @@ -391,17 +391,17 @@ void PairSpinMagelec::compute_magelec_mech(int i, int j, double fi[3], double sp vy = v_mey[itype][jtype]; vz = v_mez[itype][jtype]; - meix = spi[1]*spi[2] - spi[2]*spj[1]; - meiy = spi[2]*spi[0] - spi[0]*spj[2]; - meiz = spi[0]*spi[1] - spi[1]*spj[0]; + meix = (spi[1]*spi[2] - spi[2]*spj[1]); + meiy = (spi[2]*spi[0] - spi[0]*spj[2]); + meiz = (spi[0]*spi[1] - spi[1]*spj[0]); meix *= ME_mech[itype][jtype]; meiy *= ME_mech[itype][jtype]; meiz *= ME_mech[itype][jtype]; - fi[0] += meiy*vz - meiz*vy; - fi[1] += meiz*vx - meix*vz; - fi[2] += meix*vy - meiy*vx; + fi[0] += (meiy*vz - meiz*vy); + fi[1] += (meiz*vx - meix*vz); + fi[2] += (meix*vy - meiy*vx); } diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index a3114497a6..4a5d453de2 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -260,7 +260,7 @@ void PairSpinNeel::compute(int eflag, int vflag) if (eflag) { evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; + evdwl *= 0.5*hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, From 8bca0b13f182e1c440df5838bf83185a2862201c Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 22 Nov 2019 16:29:37 -0700 Subject: [PATCH 060/151] Commit2 JT 112219 - correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid) - rerunning all examples with corrections of former commit --- doc/src/pair_spin_exchange.rst | 4 +- doc/txt/pair_spin_exchange.txt | 5 +- examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 | 122 +++++----- examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 | 20 +- .../log.19Nov19.spin.cobalt_fcc.g++.1 | 64 ++--- .../log.19Nov19.spin.cobalt_fcc.g++.4 | 22 +- .../log.19Nov19.spin.cobalt_hcp.g++.1 | 220 +++++++++--------- .../log.19Nov19.spin.cobalt_hcp.g++.4 | 22 +- .../log.19Nov19.spin.iron_dipole_cut.g++.1 | 24 +- .../log.19Nov19.spin.iron_dipole_cut.g++.4 | 20 +- .../log.19Nov19.spin.iron_dipole_ewald.g++.1 | 28 +-- .../log.19Nov19.spin.iron_dipole_ewald.g++.4 | 22 +- .../log.19Nov19.spin.iron_dipole_pppm.g++.1 | 26 +-- .../log.19Nov19.spin.iron_dipole_pppm.g++.4 | 22 +- .../SPIN/iron/log.19Nov19.spin.iron.g++.1 | 64 ++--- .../SPIN/iron/log.19Nov19.spin.iron.g++.4 | 22 +- .../iron/log.19Nov19.spin.iron_cubic.g++.1 | 60 ++--- .../iron/log.19Nov19.spin.iron_cubic.g++.4 | 22 +- .../SPIN/nickel/log.19Nov19.spin.nickel.g++.1 | 64 ++--- .../SPIN/nickel/log.19Nov19.spin.nickel.g++.4 | 22 +- .../log.19Nov19.spin.nickel_cubic.g++.1 | 64 ++--- .../log.19Nov19.spin.nickel_cubic.g++.4 | 22 +- .../log.19Nov19.spin.read_data.g++.1 | 44 ++-- .../log.19Nov19.spin.read_data.g++.4 | 22 +- .../log.19Nov19.spin.restart.g++.1 | 42 ++-- .../log.19Nov19.spin.restart.g++.4 | 20 +- .../log.19Nov19.spin.write_restart.g++.1 | 40 ++-- .../log.19Nov19.spin.write_restart.g++.4 | 20 +- .../log.19Nov19.spin.setforce.g++.1 | 42 ++-- .../log.19Nov19.spin.setforce.g++.4 | 18 +- .../spinmin/log.19Nov19.spin.bfo_min.g++.1 | 62 ++--- .../spinmin/log.19Nov19.spin.bfo_min.g++.4 | 18 +- .../spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 | 42 ++-- .../spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 | 18 +- .../log.19Nov19.spin.bfo_min_lbfgs.g++.1 | 38 +-- .../log.19Nov19.spin.bfo_min_lbfgs.g++.4 | 16 +- .../spinmin/log.19Nov19.spin.iron_min.g++.1 | 38 +-- .../spinmin/log.19Nov19.spin.iron_min.g++.4 | 16 +- .../llg_exchange.py | 4 +- .../plot_precession.py | 2 +- ...bench-exchange.sh => run-test-exchange.sh} | 0 .../validation_damped_exchange/two_spins.data | 22 -- .../{run-bench-prec.sh => run-test-prec.sh} | 0 .../{run-bench-prec.sh => run-test-prec.sh} | 0 src/SPIN/atom_vec_spin.cpp | 9 +- src/SPIN/pair_spin_dipole_long.cpp | 2 +- 46 files changed, 737 insertions(+), 759 deletions(-) rename examples/SPIN/test_problems/validation_damped_exchange/{run-bench-exchange.sh => run-test-exchange.sh} (100%) delete mode 100644 examples/SPIN/test_problems/validation_damped_exchange/two_spins.data rename examples/SPIN/test_problems/validation_damped_precession/{run-bench-prec.sh => run-test-prec.sh} (100%) rename examples/SPIN/test_problems/validation_langevin_precession/{run-bench-prec.sh => run-test-prec.sh} (100%) diff --git a/doc/src/pair_spin_exchange.rst b/doc/src/pair_spin_exchange.rst index 5f7a630c60..add69f272c 100644 --- a/doc/src/pair_spin_exchange.rst +++ b/doc/src/pair_spin_exchange.rst @@ -35,7 +35,9 @@ pairs of magnetic spins: where si and sj are two neighboring magnetic spins of two particles, rij = \|ri - rj\| is the inter-atomic distance between the two particles, -and J(rij) is a function defining the intensity and the sign of the exchange +and + +J(rij) is a function defining the intensity and the sign of the exchange interaction for different neighboring shells. This function is defined as: .. image:: Eqs/pair_spin_exchange_function.jpg diff --git a/doc/txt/pair_spin_exchange.txt b/doc/txt/pair_spin_exchange.txt index 7bc6b5fef7..dea2d57f62 100644 --- a/doc/txt/pair_spin_exchange.txt +++ b/doc/txt/pair_spin_exchange.txt @@ -30,8 +30,9 @@ pairs of magnetic spins: :c,image(Eqs/pair_spin_exchange_interaction.jpg) where si and sj are two neighboring magnetic spins of two particles, -rij = |ri - rj| is the inter-atomic distance between the two particles, -and J(rij) is a function defining the intensity and the sign of the exchange +rij = |ri - rj| is the inter-atomic distance between the two +particles. The summation is over pairs of nearest neighbours. +J(rij) is a function defining the intensity and the sign of the exchange interaction for different neighboring shells. This function is defined as: :c,image(Eqs/pair_spin_exchange_function.jpg) diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 index e7eb5cea59..b14210e9d0 100644 --- a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 +++ b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.1 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00234604 secs + create_atoms CPU = 0.00226784 secs # setting mass, mag. moments, and interactions for bfo @@ -82,71 +82,71 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Step Time v_magnorm PotEng KinEng v_emag Temp TotEng - 0 0 0.010071723 -0.11868622 0 -0.12966919 0 -0.11868622 - 10 0.002 0.010030399 -0.37068593 0 -0.38171598 0 -0.37068593 - 20 0.004 0.0099889925 -0.6223216 0 -0.6334048 0 -0.6223216 - 30 0.006 0.0099474775 -0.87359358 0 -0.88473539 0 -0.87359358 - 40 0.008 0.0099058307 -1.1245034 0 -1.1357086 0 -1.1245034 - 50 0.01 0.0098640297 -1.3750538 0 -1.3863265 0 -1.3750538 - 60 0.012 0.0098220536 -1.6252482 0 -1.6365919 0 -1.6252482 - 70 0.014 0.0097798824 -1.8750914 0 -1.8865086 0 -1.8750914 - 80 0.016 0.0097374974 -2.1245886 0 -2.1360814 0 -2.1245886 - 90 0.018 0.0096948809 -2.3737458 0 -2.3853154 0 -2.3737458 - 100 0.02 0.009652016 -2.6225698 0 -2.6342168 0 -2.6225698 - 110 0.022 0.0096088867 -2.8710677 0 -2.8827919 0 -2.8710677 - 120 0.024 0.0095654777 -3.1192468 0 -3.1310475 0 -3.1192468 - 130 0.026 0.0095217747 -3.367115 0 -3.3789906 0 -3.367115 - 140 0.028 0.0094777639 -3.61468 0 -3.6266285 0 -3.61468 - 150 0.03 0.0094334324 -3.8619496 0 -3.8739683 0 -3.8619496 - 160 0.032 0.0093887681 -4.1089316 0 -4.1210173 0 -4.1089316 - 170 0.034 0.0093437598 -4.3556334 0 -4.3677824 0 -4.3556334 - 180 0.036 0.0092983974 -4.6020625 0 -4.6142704 0 -4.6020625 - 190 0.038 0.0092526719 -4.8482255 0 -4.8604877 0 -4.8482255 - 200 0.04 0.0092065757 -5.0941291 0 -5.1064403 0 -5.0941291 - 210 0.042 0.0091601026 -5.3397792 0 -5.3521339 0 -5.3397792 - 220 0.044 0.0091132479 -5.5851813 0 -5.5975736 0 -5.5851813 - 230 0.046 0.009066009 -5.8303404 0 -5.842764 0 -5.8303404 - 240 0.048 0.0090183848 -6.0752609 0 -6.0877092 0 -6.0752609 - 250 0.05 0.0089703766 -6.3199467 0 -6.3324129 0 -6.3199467 - 260 0.052 0.0089219875 -6.5644011 0 -6.5768782 0 -6.5644011 - 270 0.054 0.008873223 -6.808627 0 -6.8211078 0 -6.808627 - 280 0.056 0.0088240907 -7.0526266 0 -7.0651038 0 -7.0526266 - 290 0.058 0.0087746007 -7.296402 0 -7.3088682 0 -7.296402 - 300 0.06 0.0087247649 -7.5399545 0 -7.5524024 0 -7.5399545 - 310 0.062 0.0086745977 -7.7832854 0 -7.7957077 0 -7.7832854 - 320 0.064 0.0086241151 -8.0263956 0 -8.038785 0 -8.0263956 - 330 0.066 0.0085733351 -8.2692858 0 -8.281635 0 -8.2692858 - 340 0.068 0.0085222773 -8.5119564 0 -8.5242586 0 -8.5119564 - 350 0.07 0.0084709628 -8.7544078 0 -8.7666562 0 -8.7544078 - 360 0.072 0.0084194137 -8.9966403 0 -9.0088285 0 -8.9966403 - 370 0.074 0.0083676531 -9.2386543 0 -9.2507761 0 -9.2386543 - 380 0.076 0.0083157047 -9.4804501 0 -9.4924997 0 -9.4804501 - 390 0.078 0.0082635926 -9.7220281 0 -9.7340001 0 -9.7220281 - 400 0.08 0.0082113413 -9.9633888 0 -9.9752784 0 -9.9633888 - 410 0.082 0.0081589748 -10.204533 0 -10.216336 0 -10.204533 - 420 0.084 0.0081065174 -10.445462 0 -10.457173 0 -10.445462 - 430 0.086 0.0080539926 -10.686176 0 -10.697793 0 -10.686176 - 440 0.088 0.0080014236 -10.926676 0 -10.938197 0 -10.926676 - 450 0.09 0.007948833 -11.166966 0 -11.178387 0 -11.166966 - 460 0.092 0.0078962428 -11.407045 0 -11.418366 0 -11.407045 - 470 0.094 0.0078436745 -11.646917 0 -11.658136 0 -11.646917 - 480 0.096 0.0077911488 -11.886583 0 -11.8977 0 -11.886583 - 490 0.098 0.0077386861 -12.126047 0 -12.137063 0 -12.126047 - 500 0.1 0.0076863063 -12.365311 0 -12.376226 0 -12.365311 -Loop time of 19.2298 on 1 procs for 500 steps with 5780 atoms + 0 0 0.010071723 -0.059343109 0 -0.13132609 0 -0.059343109 + 10 0.002 0.01003044 -0.18537022 0 -0.38338861 0 -0.18537022 + 20 0.004 0.0099890716 -0.31121926 0 -0.63509581 0 -0.31121926 + 30 0.006 0.0099475919 -0.43689013 0 -0.88644739 0 -0.43689013 + 40 0.008 0.0099059782 -0.5623833 0 -1.1374442 0 -0.5623833 + 50 0.01 0.0098642085 -0.68769978 0 -1.388088 0 -0.68769978 + 60 0.012 0.0098222618 -0.81284106 0 -1.6383818 0 -0.81284106 + 70 0.014 0.0097801186 -0.93780907 0 -1.8883294 0 -0.93780907 + 80 0.016 0.0097377603 -1.0626062 0 -2.1379352 0 -1.0626062 + 90 0.018 0.0096951693 -1.187235 0 -2.3872045 0 -1.187235 + 100 0.02 0.0096523288 -1.3116986 0 -2.6361432 0 -1.3116986 + 110 0.022 0.0096092227 -1.4360002 0 -2.8847577 0 -1.4360002 + 120 0.024 0.009565836 -1.5601431 0 -3.1330547 0 -1.5601431 + 130 0.026 0.0095221542 -1.6841309 0 -3.3810411 0 -1.6841309 + 140 0.028 0.0094781635 -1.8079673 0 -3.6287241 0 -1.8079673 + 150 0.03 0.0094338509 -1.9316557 0 -3.8761109 0 -1.9316557 + 160 0.032 0.0093892044 -2.0551997 0 -4.1232085 0 -2.0551997 + 170 0.034 0.0093442126 -2.178603 0 -4.370024 0 -2.178603 + 180 0.036 0.0092988654 -2.3018687 0 -4.6165639 0 -2.3018687 + 190 0.038 0.0092531537 -2.4250002 0 -4.8628348 0 -2.4250002 + 200 0.04 0.0092070698 -2.5480003 0 -5.1088426 0 -2.5480003 + 210 0.042 0.0091606073 -2.670872 0 -5.3545929 0 -2.670872 + 220 0.044 0.0091137617 -2.7936178 0 -5.6000909 0 -2.7936178 + 230 0.046 0.0090665298 -2.9162399 0 -5.8453412 0 -2.9162399 + 240 0.048 0.0090189108 -3.0387405 0 -6.0903478 0 -3.0387405 + 250 0.05 0.0089709056 -3.1611214 0 -6.3351146 0 -3.1611214 + 260 0.052 0.0089225173 -3.2833841 0 -6.5796445 0 -3.2833841 + 270 0.054 0.0088737511 -3.4055299 0 -6.8239403 0 -3.4055299 + 280 0.056 0.0088246147 -3.52756 0 -7.0680043 0 -3.52756 + 290 0.058 0.0087751176 -3.6494754 0 -7.3118383 0 -3.6494754 + 300 0.06 0.008725272 -3.7712768 0 -7.5554438 0 -3.7712768 + 310 0.062 0.0086750916 -3.8929648 0 -7.7988222 0 -3.8929648 + 320 0.064 0.0086245927 -4.0145399 0 -8.0419744 0 -4.0145399 + 330 0.066 0.0085737928 -4.1360026 0 -8.2849013 0 -4.1360026 + 340 0.068 0.0085227116 -4.2573532 0 -8.5276035 0 -4.2573532 + 350 0.07 0.0084713698 -4.378592 0 -8.7700818 0 -4.378592 + 360 0.072 0.0084197895 -4.4997194 0 -9.0123367 0 -4.4997194 + 370 0.074 0.0083679936 -4.6207358 0 -9.2543688 0 -4.6207358 + 380 0.076 0.0083160058 -4.7416414 0 -9.496179 0 -4.7416414 + 390 0.078 0.0082638503 -4.8624367 0 -9.7377681 0 -4.8624367 + 400 0.08 0.0082115512 -4.9831222 0 -9.9791371 0 -4.9831222 + 410 0.082 0.0081591329 -5.1036986 0 -10.220287 0 -5.1036986 + 420 0.084 0.0081066195 -5.2241665 0 -10.46122 0 -5.2241665 + 430 0.086 0.0080540347 -5.3445267 0 -10.701936 0 -5.3445267 + 440 0.088 0.008001402 -5.4647802 0 -10.942439 0 -5.4647802 + 450 0.09 0.0079487439 -5.5849281 0 -11.18273 0 -5.5849281 + 460 0.092 0.0078960829 -5.7049716 0 -11.422811 0 -5.7049716 + 470 0.094 0.0078434404 -5.824912 0 -11.662686 0 -5.824912 + 480 0.096 0.0077908378 -5.9447508 0 -11.902357 0 -5.9447508 + 490 0.098 0.0077382955 -6.0644896 0 -12.141828 0 -6.0644896 + 500 0.1 0.0076858338 -6.1841301 0 -12.381101 0 -6.1841301 +Loop time of 13.543 on 1 procs for 500 steps with 5780 atoms -Performance: 0.449 ns/day, 53.416 hours/ns, 26.001 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.638 ns/day, 37.619 hours/ns, 36.919 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.2712 | 5.2712 | 5.2712 | 0.0 | 27.41 +Pair | 3.8138 | 3.8138 | 3.8138 | 0.0 | 28.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.039467 | 0.039467 | 0.039467 | 0.0 | 0.21 -Output | 0.060013 | 0.060013 | 0.060013 | 0.0 | 0.31 -Modify | 13.82 | 13.82 | 13.82 | 0.0 | 71.87 -Other | | 0.03928 | | | 0.20 +Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 0.09 +Output | 0.049726 | 0.049726 | 0.049726 | 0.0 | 0.37 +Modify | 9.655 | 9.655 | 9.655 | 0.0 | 71.29 +Other | | 0.01262 | | | 0.09 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -164,4 +164,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:19 +Total wall time: 0:00:13 diff --git a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 index 8e3990787a..8c701c93c1 100644 --- a/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 +++ b/examples/SPIN/bfo/log.19Nov19.spin.bfo.g++.4 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.000843048 secs + create_atoms CPU = 0.00149798 secs # setting mass, mag. moments, and interactions for bfo @@ -133,20 +133,20 @@ Step Time v_magnorm PotEng KinEng v_emag Temp TotEng 480 0.096 0.0077911486 -11.886583 0 -11.8977 0 -11.886583 490 0.098 0.007738686 -12.126047 0 -12.137063 0 -12.126047 500 0.1 0.0076863062 -12.365311 0 -12.376226 0 -12.365311 -Loop time of 5.69323 on 4 procs for 500 steps with 5780 atoms +Loop time of 3.94852 on 4 procs for 500 steps with 5780 atoms -Performance: 1.518 ns/day, 15.815 hours/ns, 87.824 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2.188 ns/day, 10.968 hours/ns, 126.630 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2634 | 1.2866 | 1.3017 | 1.3 | 22.60 +Pair | 0.97416 | 0.98668 | 1.0022 | 1.0 | 24.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.17396 | 0.18913 | 0.21531 | 3.6 | 3.32 -Output | 0.020815 | 0.021116 | 0.021569 | 0.2 | 0.37 -Modify | 4.1846 | 4.1875 | 4.1896 | 0.1 | 73.55 -Other | | 0.008815 | | | 0.15 +Comm | 0.032618 | 0.04948 | 0.062614 | 5.0 | 1.25 +Output | 0.014166 | 0.014229 | 0.014374 | 0.1 | 0.36 +Modify | 2.8947 | 2.8957 | 2.8965 | 0.0 | 73.34 +Other | | 0.002385 | | | 0.06 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -164,4 +164,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:05 +Total wall time: 0:00:03 diff --git a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 index fb95d9ab48..06774d0858 100644 --- a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 +++ b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.1 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.00110412 secs + create_atoms CPU = 0.000470161 secs # setting mass, mag. moments, and interactions for fcc cobalt @@ -87,41 +87,41 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng - 0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2372.6129 - 50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2372.6129 - 100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2372.6129 - 150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2372.6129 - 200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2372.6129 - 250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2372.6129 - 300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2372.6129 - 350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2372.6129 - 400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2372.6129 - 450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2372.6129 - 500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2372.6129 - 550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2372.6129 - 600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2372.6129 - 650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2372.6129 - 700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2372.6129 - 750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2372.6129 - 800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2372.6129 - 850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2372.6129 - 900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2372.6129 - 950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2372.6129 - 1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2372.6129 -Loop time of 5.66302 on 1 procs for 1000 steps with 500 atoms + 0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2278.6175 + 50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2278.6175 + 100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2278.6177 + 150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2278.6185 + 200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2278.6203 + 250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2278.6233 + 300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2278.6274 + 350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2278.632 + 400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2278.6362 + 450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2278.639 + 500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2278.6397 + 550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2278.638 + 600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2278.6344 + 650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2278.6295 + 700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2278.6246 + 750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2278.6206 + 800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2278.6184 + 850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2278.6182 + 900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2278.6195 + 950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2278.6218 + 1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2278.6243 +Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms -Performance: 1.526 ns/day, 15.731 hours/ns, 176.584 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.8546 | 2.8546 | 2.8546 | 0.0 | 50.41 -Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 0.22 -Comm | 0.041981 | 0.041981 | 0.041981 | 0.0 | 0.74 -Output | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.02 -Modify | 2.7441 | 2.7441 | 2.7441 | 0.0 | 48.46 -Other | | 0.008486 | | | 0.15 +Pair | 2.3116 | 2.3116 | 2.3116 | 0.0 | 50.04 +Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.24 +Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.71 +Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 +Modify | 2.2584 | 2.2584 | 2.2584 | 0.0 | 48.89 +Other | | 0.005152 | | | 0.11 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -139,4 +139,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:05 +Total wall time: 0:00:04 diff --git a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 index 6d8e74f37f..331ed60315 100644 --- a/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 +++ b/examples/SPIN/cobalt_fcc/log.19Nov19.spin.cobalt_fcc.g++.4 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.00073719 secs + create_atoms CPU = 0.000808001 secs # setting mass, mag. moments, and interactions for fcc cobalt @@ -108,20 +108,20 @@ Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng 900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129 950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129 1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129 -Loop time of 3.36398 on 4 procs for 1000 steps with 500 atoms +Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms -Performance: 2.568 ns/day, 9.344 hours/ns, 297.267 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.67186 | 0.78327 | 0.87877 | 8.5 | 23.28 -Neigh | 0.0027554 | 0.0033352 | 0.0038562 | 0.7 | 0.10 -Comm | 0.20661 | 0.30174 | 0.41594 | 14.1 | 8.97 -Output | 0.0007627 | 0.00084305 | 0.0010374 | 0.0 | 0.03 -Modify | 2.2674 | 2.2712 | 2.2779 | 0.3 | 67.52 -Other | | 0.003571 | | | 0.11 +Pair | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46 +Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12 +Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33 +Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02 +Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01 +Other | | 0.002028 | | | 0.08 Nlocal: 125 ave 133 max 116 min Histogram: 1 0 0 0 0 2 0 0 0 1 @@ -139,4 +139,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 index c534241f34..781e2264a7 100644 --- a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 +++ b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.1 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000491858 secs + create_atoms CPU = 0.00105 secs # setting mass, mag. moments, and interactions for hcp cobalt @@ -84,121 +84,121 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes Step Time v_magnorm v_emag Temp Press TotEng - 0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2190.3478 - 10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2191.5266 - 20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2192.6673 - 30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2193.7707 - 40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2194.8376 - 50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2195.8697 - 60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2196.8696 - 70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2197.8404 - 80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2198.7846 - 90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2199.7028 - 100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2200.5936 - 110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2201.4546 - 120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2202.2836 - 130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2203.08 - 140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2203.8457 - 150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2204.5843 - 160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2205.3015 - 170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2206.0035 - 180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2206.6955 - 190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2207.3807 - 200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2208.0582 - 210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2208.7235 - 220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2209.3704 - 230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2209.9931 - 240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2210.5885 - 250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2211.1572 - 260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2211.7031 - 270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2212.2321 - 280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2212.7508 - 290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2213.2644 - 300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2213.7764 - 310 0.031 0.014481189 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0.0025060765 -47.066641 86.95 -27240.331 -2226.0806 - 620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2226.3626 - 630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2226.6376 - 640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2226.9064 - 650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2227.1692 - 660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2227.4258 - 670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2227.6754 - 680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2227.9175 - 690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2228.1522 - 700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2228.3797 - 710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2228.6011 - 720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2228.8175 - 730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2229.0301 - 740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2229.2396 - 750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2229.4468 - 760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2229.6522 - 770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2229.8564 - 780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2230.06 - 790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2230.2638 - 800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2230.4682 - 810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2230.6737 - 820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2230.8804 - 830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2231.0884 - 840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2231.2974 - 850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2231.5072 - 860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2231.7177 - 870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2231.9286 - 880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2232.1393 - 890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2232.3495 - 900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2232.5582 - 910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2232.7645 - 920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2232.9672 - 930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2233.1648 - 940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2233.3559 - 950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2233.5392 - 960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2233.7136 - 970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2233.8785 - 980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2234.0336 - 990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2234.1794 - 1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2234.3168 -Loop time of 5.86376 on 1 procs for 1000 steps with 500 atoms + 0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2189.4486 + 10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2190.0317 + 20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2190.5874 + 30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2191.1169 + 40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2191.6215 + 50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2192.103 + 60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2192.5638 + 70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2193.0064 + 80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2193.4327 + 90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2193.8437 + 100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2194.2391 + 110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2194.6181 + 120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2194.98 + 130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2195.3247 + 140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2195.6533 + 150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2195.9677 + 160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2196.2709 + 170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2196.5659 + 180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2196.8556 + 190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2197.1412 + 200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2197.4226 + 210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2197.6975 + 220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2197.9631 + 230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2198.2165 + 240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2198.4564 + 250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2198.6833 + 260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2198.8994 + 270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2199.1079 + 280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2199.3119 + 290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2199.5143 + 300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2199.7168 + 310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2199.9198 + 320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2200.1226 + 330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2200.324 + 340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2200.5226 + 350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2200.7174 + 360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2200.9077 + 370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2201.0935 + 380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2201.2754 + 390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2201.4538 + 400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2201.6292 + 410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2201.8019 + 420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2201.9716 + 430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2202.1377 + 440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2202.2998 + 450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2202.4571 + 460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2202.6094 + 470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2202.7565 + 480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2202.8989 + 490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2203.037 + 500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2203.172 + 510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2203.3046 + 520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2203.4358 + 530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2203.5662 + 540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2203.6957 + 550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2203.8241 + 560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2203.9504 + 570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2204.0737 + 580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2204.1931 + 590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2204.3077 + 600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2204.4173 + 610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2204.5218 + 620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2204.6218 + 630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2204.7177 + 640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2204.81 + 650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2204.899 + 660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2204.9847 + 670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2205.0668 + 680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2205.1453 + 690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2205.22 + 700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2205.2911 + 710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2205.3592 + 720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2205.4249 + 730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2205.4887 + 740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2205.5511 + 750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2205.6124 + 760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2205.6729 + 770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2205.7329 + 780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2205.7925 + 790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2205.8521 + 800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2205.9119 + 810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2205.9718 + 820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2206.0321 + 830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2206.0926 + 840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2206.1532 + 850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2206.2139 + 860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2206.2745 + 870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2206.3349 + 880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2206.3949 + 890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2206.4544 + 900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2206.513 + 910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2206.5703 + 920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2206.6257 + 930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2206.6788 + 940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2206.7288 + 950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2206.7752 + 960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2206.8176 + 970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2206.8557 + 980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2206.8893 + 990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2206.9188 + 1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2206.9444 +Loop time of 5.20295 on 1 procs for 1000 steps with 500 atoms -Performance: 1.473 ns/day, 16.288 hours/ns, 170.539 timesteps/s +Performance: 1.661 ns/day, 14.453 hours/ns, 192.199 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.9866 | 2.9866 | 2.9866 | 0.0 | 50.93 -Neigh | 0.016013 | 0.016013 | 0.016013 | 0.0 | 0.27 -Comm | 0.046018 | 0.046018 | 0.046018 | 0.0 | 0.78 -Output | 0.011075 | 0.011075 | 0.011075 | 0.0 | 0.19 -Modify | 2.7957 | 2.7957 | 2.7957 | 0.0 | 47.68 -Other | | 0.008332 | | | 0.14 +Pair | 2.6241 | 2.6241 | 2.6241 | 0.0 | 50.43 +Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 0.27 +Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.79 +Output | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 0.17 +Modify | 2.5084 | 2.5084 | 2.5084 | 0.0 | 48.21 +Other | | 0.006008 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 index 21adab3f19..de00d5be32 100644 --- a/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 +++ b/examples/SPIN/cobalt_hcp/log.19Nov19.spin.cobalt_hcp.g++.4 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000671148 secs + create_atoms CPU = 0.00101995 secs # setting mass, mag. moments, and interactions for hcp cobalt @@ -185,20 +185,20 @@ Step Time v_magnorm v_emag Temp Press TotEng 980 0.098 0.010180127 -59.986126 110.79823 -33816.218 -2234.0455 990 0.099 0.010181304 -60.24929 112.17528 -34000.522 -2234.1984 1000 0.1 0.01012881 -60.508632 113.46137 -34179.052 -2234.3508 -Loop time of 4.82687 on 4 procs for 1000 steps with 500 atoms +Loop time of 2.93788 on 4 procs for 1000 steps with 500 atoms -Performance: 1.790 ns/day, 13.408 hours/ns, 207.173 timesteps/s -97.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2.941 ns/day, 8.161 hours/ns, 340.381 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1741 | 1.3056 | 1.4605 | 11.5 | 27.05 -Neigh | 0.0042465 | 0.0048378 | 0.0051758 | 0.5 | 0.10 -Comm | 0.31356 | 0.406 | 0.47906 | 11.6 | 8.41 -Output | 0.0090122 | 0.0094153 | 0.010493 | 0.6 | 0.20 -Modify | 3.0298 | 3.0936 | 3.1534 | 3.4 | 64.09 -Other | | 0.007349 | | | 0.15 +Pair | 0.72349 | 0.73783 | 0.7554 | 1.3 | 25.11 +Neigh | 0.00353 | 0.0036981 | 0.0038559 | 0.2 | 0.13 +Comm | 0.12285 | 0.14476 | 0.16041 | 3.6 | 4.93 +Output | 0.0046515 | 0.0047909 | 0.0050418 | 0.2 | 0.16 +Modify | 2.0407 | 2.0439 | 2.0482 | 0.2 | 69.57 +Other | | 0.00288 | | | 0.10 Nlocal: 125 ave 136 max 119 min Histogram: 1 1 1 0 0 0 0 0 0 1 @@ -216,4 +216,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:02 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 index 9c4b9e6877..c2af23d167 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.1 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00068903 secs + create_atoms CPU = 0.000741005 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,23 +88,23 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394 - 50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15558.423 -15515.394 - 100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15553.81 -15515.394 -Loop time of 9.81833 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15175.868 -15131.207 + 50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 6.8846921e-09 -768.35793 -15174.244 -15131.215 + 100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 1.0038885e-08 -768.30868 -15169.656 -15131.24 +Loop time of 7.86359 on 1 procs for 100 steps with 3456 atoms -Performance: 0.088 ns/day, 272.731 hours/ns, 10.185 timesteps/s +Performance: 0.110 ns/day, 218.433 hours/ns, 12.717 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.5684 | 4.5684 | 4.5684 | 0.0 | 46.53 +Pair | 3.6134 | 3.6134 | 3.6134 | 0.0 | 45.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.23 -Output | 0.0062339 | 0.0062339 | 0.0062339 | 0.0 | 0.06 -Modify | 5.2097 | 5.2097 | 5.2097 | 0.0 | 53.06 -Other | | 0.01171 | | | 0.12 +Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 0.18 +Output | 0.006057 | 0.006057 | 0.006057 | 0.0 | 0.08 +Modify | 4.226 | 4.226 | 4.226 | 0.0 | 53.74 +Other | | 0.004064 | | | 0.05 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -122,4 +122,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:09 +Total wall time: 0:00:07 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 index 6bd13bff4b..1f8157bb29 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_cut.g++.4 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00121498 secs + create_atoms CPU = 0.00090003 secs # setting mass, mag. moments, and interactions for bcc iron @@ -91,20 +91,20 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 0 0 -1 0 0 1 1.0737264e-35 -768.37511 -15560.055 -15515.394 50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 6.6905249e-09 -768.35767 -15558.438 -15515.394 100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 9.8111281e-09 -768.30769 -15553.868 -15515.394 -Loop time of 4.21054 on 4 procs for 100 steps with 3456 atoms +Loop time of 2.29116 on 4 procs for 100 steps with 3456 atoms -Performance: 0.205 ns/day, 116.959 hours/ns, 23.750 timesteps/s -97.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.377 ns/day, 63.643 hours/ns, 43.646 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5515 | 1.5909 | 1.6287 | 2.8 | 37.78 +Pair | 0.92259 | 0.92963 | 0.93393 | 0.4 | 40.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.1219 | 0.15371 | 0.18852 | 8.1 | 3.65 -Output | 0.0032659 | 0.0032846 | 0.0033138 | 0.0 | 0.08 -Modify | 2.4491 | 2.4549 | 2.4589 | 0.3 | 58.30 -Other | | 0.007701 | | | 0.18 +Comm | 0.02284 | 0.027597 | 0.035185 | 2.8 | 1.20 +Output | 0.0018489 | 0.0018544 | 0.0018642 | 0.0 | 0.08 +Modify | 1.3296 | 1.3303 | 1.3308 | 0.0 | 58.06 +Other | | 0.001818 | | | 0.08 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -122,4 +122,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:02 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 index 9bd3b04a06..9a38445af5 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.1 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.000730038 secs + create_atoms CPU = 0.00166988 secs # setting mass, mag. moments, and interactions for bcc iron @@ -97,24 +97,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15559.577 -15514.916 - 50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15557.945 -15514.916 - 100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15553.332 -15514.916 -Loop time of 30.1001 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 2.5872886e-37 -767.88567 -15175.39 -15130.729 + 50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 5.3480999e-10 -767.86847 -15173.766 -15130.738 + 100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 2.3267629e-09 -767.81917 -15169.178 -15130.762 +Loop time of 24.9345 on 1 procs for 100 steps with 3456 atoms -Performance: 0.029 ns/day, 836.115 hours/ns, 3.322 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.035 ns/day, 692.624 hours/ns, 4.011 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.6659 | 5.6659 | 5.6659 | 0.0 | 18.82 -Kspace | 12.686 | 12.686 | 12.686 | 0.0 | 42.14 +Pair | 4.8022 | 4.8022 | 4.8022 | 0.0 | 19.26 +Kspace | 10.337 | 10.337 | 10.337 | 0.0 | 41.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 0.08 -Output | 0.00965 | 0.00965 | 0.00965 | 0.0 | 0.03 -Modify | 11.705 | 11.705 | 11.705 | 0.0 | 38.89 -Other | | 0.01108 | | | 0.04 +Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 0.06 +Output | 0.007138 | 0.007138 | 0.007138 | 0.0 | 0.03 +Modify | 9.7705 | 9.7705 | 9.7705 | 0.0 | 39.18 +Other | | 0.004077 | | | 0.02 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -132,4 +132,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:30 +Total wall time: 0:00:25 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 index 4989210d1d..306799f576 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_ewald.g++.4 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00238299 secs + create_atoms CPU = 0.00088191 secs # setting mass, mag. moments, and interactions for bcc iron @@ -100,21 +100,21 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 0 0 -1 0 0 1 3.5107565e-37 -767.88567 -15559.577 -15514.916 50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 5.1719577e-10 -767.86822 -15557.96 -15514.916 100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 2.2443181e-09 -767.81819 -15553.39 -15514.916 -Loop time of 11.709 on 4 procs for 100 steps with 3456 atoms +Loop time of 6.80139 on 4 procs for 100 steps with 3456 atoms -Performance: 0.074 ns/day, 325.251 hours/ns, 8.540 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.127 ns/day, 188.927 hours/ns, 14.703 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.7524 | 1.9105 | 2.0593 | 9.8 | 16.32 -Kspace | 4.1375 | 4.4309 | 4.7029 | 12.3 | 37.84 +Pair | 1.248 | 1.2649 | 1.2816 | 1.1 | 18.60 +Kspace | 2.523 | 2.5743 | 2.6505 | 3.0 | 37.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.063121 | 0.47268 | 0.94431 | 59.7 | 4.04 -Output | 0.0032601 | 0.0033116 | 0.0033839 | 0.1 | 0.03 -Modify | 4.8621 | 4.8828 | 4.9008 | 0.8 | 41.70 -Other | | 0.008918 | | | 0.08 +Comm | 0.029461 | 0.087268 | 0.13754 | 13.0 | 1.28 +Output | 0.0018618 | 0.001869 | 0.0018811 | 0.0 | 0.03 +Modify | 2.8692 | 2.8709 | 2.8741 | 0.1 | 42.21 +Other | | 0.002119 | | | 0.03 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -132,4 +132,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:11 +Total wall time: 0:00:06 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 index 5984976c8d..b0e87d786d 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.1 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.000930071 secs + create_atoms CPU = 0.00166583 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,24 +99,24 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 3.7996771e-37 -767.89759 -15559.59 -15514.929 - 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15557.958 -15514.929 - 100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15553.345 -15514.929 -Loop time of 18.493 on 1 procs for 100 steps with 3456 atoms + 0 0 -1 0 0 1 3.7996771e-37 -767.89759 -15175.402 -15130.741 + 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1405121e-10 -767.88039 -15173.779 -15130.75 + 100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 2.0194927e-09 -767.83109 -15169.191 -15130.774 +Loop time of 15.3615 on 1 procs for 100 steps with 3456 atoms -Performance: 0.047 ns/day, 513.694 hours/ns, 5.407 timesteps/s +Performance: 0.056 ns/day, 426.709 hours/ns, 6.510 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.7715 | 5.7715 | 5.7715 | 0.0 | 31.21 -Kspace | 0.82553 | 0.82553 | 0.82553 | 0.0 | 4.46 +Pair | 4.8418 | 4.8418 | 4.8418 | 0.0 | 31.52 +Kspace | 0.66626 | 0.66626 | 0.66626 | 0.0 | 4.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.12 -Output | 0.0066397 | 0.0066397 | 0.0066397 | 0.0 | 0.04 -Modify | 11.857 | 11.857 | 11.857 | 0.0 | 64.12 -Other | | 0.009629 | | | 0.05 +Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 0.09 +Output | 0.0064788 | 0.0064788 | 0.0064788 | 0.0 | 0.04 +Modify | 9.8279 | 9.8279 | 9.8279 | 0.0 | 63.98 +Other | | 0.00478 | | | 0.03 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -134,4 +134,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:19 +Total wall time: 0:00:16 diff --git a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 index 154e39958d..4fbd0eb52b 100644 --- a/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 +++ b/examples/SPIN/dipole_spin/log.19Nov19.spin.iron_dipole_pppm.g++.4 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 3456 atoms - create_atoms CPU = 0.00089097 secs + create_atoms CPU = 0.00123286 secs # setting mass, mag. moments, and interactions for bcc iron @@ -102,21 +102,21 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 0 0 -1 0 0 1 2.3173191e-37 -767.89759 -15559.59 -15514.929 50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 4.9747018e-10 -767.88014 -15557.972 -15514.929 100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 1.9544299e-09 -767.8301 -15553.402 -15514.929 -Loop time of 6.23322 on 4 procs for 100 steps with 3456 atoms +Loop time of 4.4084 on 4 procs for 100 steps with 3456 atoms -Performance: 0.139 ns/day, 173.145 hours/ns, 16.043 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.196 ns/day, 122.455 hours/ns, 22.684 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.6633 | 1.6906 | 1.7152 | 1.4 | 27.12 -Kspace | 0.38875 | 0.41372 | 0.44184 | 3.0 | 6.64 +Pair | 1.2326 | 1.2513 | 1.2693 | 1.3 | 28.38 +Kspace | 0.22823 | 0.24585 | 0.26385 | 2.8 | 5.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.05118 | 0.053267 | 0.054998 | 0.6 | 0.85 -Output | 0.0070119 | 0.0070257 | 0.0070462 | 0.0 | 0.11 -Modify | 4.0616 | 4.0629 | 4.0646 | 0.1 | 65.18 -Other | | 0.005713 | | | 0.09 +Comm | 0.025352 | 0.028409 | 0.032299 | 1.6 | 0.64 +Output | 0.001868 | 0.0018761 | 0.0018861 | 0.0 | 0.04 +Modify | 2.8753 | 2.8788 | 2.8818 | 0.1 | 65.30 +Other | | 0.002175 | | | 0.05 Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -134,4 +134,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:06 +Total wall time: 0:00:04 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 index cee42d433b..cbc749a1f7 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 +++ b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.1 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000509977 secs + create_atoms CPU = 0.000422955 secs # setting mass, mag. moments, and interactions for bcc iron @@ -81,41 +81,41 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng - 0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 - 50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.7504 709.50826 -1067.6392 - 100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1070.4383 1466.6938 -1067.6392 - 150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.9702 2534.3867 -1067.6392 - 200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1069.4298 3732.183 -1067.6392 - 250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.9203 4831.5559 -1067.6392 - 300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.5366 5612.0928 -1067.6392 - 350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1068.3401 5906.3057 -1067.6392 - 400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1068.3427 5682.0053 -1067.6392 - 450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1068.5069 5066.5077 -1067.6392 - 500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.7633 4279.2424 -1067.6392 - 550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1069.0363 3533.4153 -1067.6392 - 600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1069.2661 2975.8479 -1067.6392 - 650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1069.4179 2683.3023 -1067.6392 - 700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1069.4819 2640.5967 -1067.6392 - 750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1069.4717 2778.3261 -1067.6392 - 800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1069.418 3020.1175 -1067.6392 - 850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1069.3572 3287.9042 -1067.6392 - 900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1069.3219 3504.7334 -1067.6392 - 950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1069.3344 3622.1382 -1067.6392 - 1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1069.3993 3625.2935 -1067.6392 -Loop time of 2.06841 on 1 procs for 1000 steps with 250 atoms + 0 0 0.076456975 4554.5462 100.00358 -0.85791269 3.2186929 -1070.429 394.43342 -1067.2103 + 50 0.005 0.076456974 4658.383 96.663685 -0.86504718 3.1111957 -1070.3179 709.50826 -1067.2067 + 100 0.01 0.076456983 4744.1872 86.965803 -0.88035771 2.7990619 -1069.9981 1466.6938 -1067.1991 + 150 0.015 0.076456973 4794.5283 72.421197 -0.8996913 2.3309324 -1069.5203 2534.3867 -1067.1894 + 200 0.02 0.076456944 4707.6548 55.633188 -0.921682 1.7905973 -1068.969 3732.183 -1067.1784 + 250 0.025 0.076456953 4439.4697 39.802206 -0.94649004 1.2810649 -1068.447 4831.5559 -1067.166 + 300 0.03 0.076457027 4101.6694 27.882295 -0.97253854 0.8974133 -1068.0504 5612.0928 -1067.153 + 350 0.035 0.076457103 3860.1545 21.776538 -0.99708692 0.70089477 -1067.8416 5906.3057 -1067.1407 + 400 0.04 0.076457117 3765.5341 21.857102 -1.0190244 0.70348778 -1067.8332 5682.0053 -1067.1297 + 450 0.045 0.076457072 3739.9037 26.959407 -1.0389343 0.86770942 -1067.9875 5066.5077 -1067.1198 + 500 0.05 0.076457001 3730.8342 34.92521 -1.0582008 1.124095 -1068.2342 4279.2424 -1067.1101 + 550 0.055 0.076456962 3698.0556 43.405912 -1.0785156 1.397053 -1068.497 3533.4153 -1067.1 + 600 0.06 0.076456997 3560.947 50.544844 -1.102048 1.626825 -1068.715 2975.8479 -1067.0882 + 650 0.065 0.076457079 3341.7402 55.261218 -1.1296588 1.7786252 -1068.853 2683.3023 -1067.0744 + 700 0.07 0.076457136 3156.8448 57.25083 -1.1595102 1.8426624 -1068.9021 2640.5967 -1067.0595 + 750 0.075 0.076457132 3099.5181 56.934336 -1.1893875 1.8324758 -1068.877 2778.3261 -1067.0445 + 800 0.08 0.076457116 3132.9985 55.266343 -1.2181223 1.7787901 -1068.809 3020.1175 -1067.0302 + 850 0.085 0.076457116 3163.2943 53.376453 -1.2443326 1.7179626 -1068.735 3287.9042 -1067.0171 + 900 0.09 0.076457121 3168.063 52.279557 -1.2676425 1.6826581 -1068.6881 3504.7334 -1067.0054 + 950 0.095 0.076457122 3144.2102 52.667743 -1.2902335 1.6951522 -1068.6893 3622.1382 -1066.9941 + 1000 0.1 0.076457135 3061.0811 54.684094 -1.314147 1.76005 -1068.7422 3625.2935 -1066.9822 +Loop time of 1.6779 on 1 procs for 1000 steps with 250 atoms -Performance: 4.177 ns/day, 5.746 hours/ns, 483.464 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 5.149 ns/day, 4.661 hours/ns, 595.982 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.96898 | 0.96898 | 0.96898 | 0.0 | 46.85 -Neigh | 0.005435 | 0.005435 | 0.005435 | 0.0 | 0.26 -Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 1.36 -Output | 0.0051067 | 0.0051067 | 0.0051067 | 0.0 | 0.25 -Modify | 1.0569 | 1.0569 | 1.0569 | 0.0 | 51.10 -Other | | 0.003989 | | | 0.19 +Pair | 0.78285 | 0.78285 | 0.78285 | 0.0 | 46.66 +Neigh | 0.004487 | 0.004487 | 0.004487 | 0.0 | 0.27 +Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 1.37 +Output | 0.003927 | 0.003927 | 0.003927 | 0.0 | 0.23 +Modify | 0.86033 | 0.86033 | 0.86033 | 0.0 | 51.27 +Other | | 0.003381 | | | 0.20 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -133,4 +133,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 index 63ddc9d4fe..a5cc9d7f0b 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 +++ b/examples/SPIN/iron/log.19Nov19.spin.iron.g++.4 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000626087 secs + create_atoms CPU = 0.000705957 secs # setting mass, mag. moments, and interactions for bcc iron @@ -102,20 +102,20 @@ Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng 900 0.09 0.076457199 3228.1358 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392 950 0.095 0.076457222 3247.5532 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392 1000 0.1 0.076457266 3208.3875 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392 -Loop time of 2.27244 on 4 procs for 1000 steps with 250 atoms +Loop time of 1.47769 on 4 procs for 1000 steps with 250 atoms -Performance: 3.802 ns/day, 6.312 hours/ns, 440.055 timesteps/s -97.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 5.847 ns/day, 4.105 hours/ns, 676.731 timesteps/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.33296 | 0.37066 | 0.40364 | 4.3 | 16.31 -Neigh | 0.0013368 | 0.0025837 | 0.0056586 | 3.5 | 0.11 -Comm | 0.12627 | 0.16094 | 0.20183 | 7.1 | 7.08 -Output | 0.0033641 | 0.003438 | 0.0036473 | 0.2 | 0.15 -Modify | 1.7249 | 1.7261 | 1.7272 | 0.1 | 75.96 -Other | | 0.008682 | | | 0.38 +Pair | 0.21791 | 0.22724 | 0.23568 | 1.4 | 15.38 +Neigh | 0.001137 | 0.0011771 | 0.0012221 | 0.1 | 0.08 +Comm | 0.066727 | 0.074288 | 0.083826 | 2.3 | 5.03 +Output | 0.0017431 | 0.0017657 | 0.0018256 | 0.1 | 0.12 +Modify | 1.1707 | 1.1718 | 1.1725 | 0.1 | 79.30 +Other | | 0.001427 | | | 0.10 Nlocal: 62.5 ave 66 max 60 min Histogram: 1 0 0 2 0 0 0 0 0 1 @@ -133,4 +133,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 index 26fdfb0004..22957c8498 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 +++ b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.1 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000481129 secs + create_atoms CPU = 0.00101709 secs # setting mass, mag. moments, and interactions for bcc iron @@ -81,41 +81,41 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng - 0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 - 50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364 - 100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364 - 150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364 - 200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364 - 250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364 - 300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364 - 350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364 - 400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364 - 450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364 - 500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364 - 550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364 - 600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364 - 650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364 - 700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364 - 750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364 - 800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364 - 850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364 - 900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364 - 950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364 - 1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364 -Loop time of 1.95614 on 1 procs for 1000 steps with 250 atoms + 0 0 -1 0 0 1 0 -55.58269 -1097.7914 -1094.5727 + 50 0.005 -1 0 0 1 0 -55.581417 -1097.6764 -1094.5733 + 100 0.01 -1 0 0 1 0 -55.577759 -1097.35 -1094.5751 + 150 0.015 -1 0 0 1 0 -55.57219 -1096.8677 -1094.5779 + 200 0.02 -1 0 0 1 0 -55.565438 -1096.3163 -1094.5813 + 250 0.025 -1 0 0 1 0 -55.558379 -1095.7987 -1094.5848 + 300 0.03 -1 0 0 1 0 -55.551886 -1095.4103 -1094.5881 + 350 0.035 -1 0 0 1 0 -55.546675 -1095.2124 -1094.5907 + 400 0.04 -1 0 0 1 0 -55.543187 -1095.2153 -1094.5924 + 450 0.045 -1 0 0 1 0 -55.54154 -1095.379 -1094.5932 + 500 0.05 -1 0 0 1 0 -55.541574 -1095.633 -1094.5932 + 550 0.055 -1 0 0 1 0 -55.542941 -1095.9006 -1094.5925 + 600 0.06 -1 0 0 1 0 -55.545209 -1096.1205 -1094.5914 + 650 0.065 -1 0 0 1 0 -55.547951 -1096.2575 -1094.59 + 700 0.07 -1 0 0 1 0 -55.550801 -1096.3044 -1094.5886 + 750 0.075 -1 0 0 1 0 -55.553483 -1096.2778 -1094.5873 + 800 0.08 -1 0 0 1 0 -55.555816 -1096.2098 -1094.5861 + 850 0.085 -1 0 0 1 0 -55.557706 -1096.1372 -1094.5852 + 900 0.09 -1 0 0 1 0 -55.55913 -1096.0919 -1094.5844 + 950 0.095 -1 0 0 1 0 -55.560111 -1096.0925 -1094.584 + 1000 0.1 -1 0 0 1 0 -55.560705 -1096.1411 -1094.5837 +Loop time of 1.74825 on 1 procs for 1000 steps with 250 atoms -Performance: 4.417 ns/day, 5.434 hours/ns, 511.211 timesteps/s +Performance: 4.942 ns/day, 4.856 hours/ns, 571.999 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.90008 | 0.90008 | 0.90008 | 0.0 | 46.01 -Neigh | 0.005214 | 0.005214 | 0.005214 | 0.0 | 0.27 -Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 1.33 -Output | 0.0045307 | 0.0045307 | 0.0045307 | 0.0 | 0.23 -Modify | 1.0168 | 1.0168 | 1.0168 | 0.0 | 51.98 -Other | | 0.003449 | | | 0.18 +Pair | 0.80384 | 0.80384 | 0.80384 | 0.0 | 45.98 +Neigh | 0.004528 | 0.004528 | 0.004528 | 0.0 | 0.26 +Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 1.31 +Output | 0.0034568 | 0.0034568 | 0.0034568 | 0.0 | 0.20 +Modify | 0.91007 | 0.91007 | 0.91007 | 0.0 | 52.06 +Other | | 0.003404 | | | 0.19 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 index 2c911cb9bb..60db1064e0 100644 --- a/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 +++ b/examples/SPIN/iron/log.19Nov19.spin.iron_cubic.g++.4 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000656843 secs + create_atoms CPU = 0.000651121 secs # setting mass, mag. moments, and interactions for bcc iron @@ -102,20 +102,20 @@ Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364 950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364 1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364 -Loop time of 2.38457 on 4 procs for 1000 steps with 250 atoms +Loop time of 1.5074 on 4 procs for 1000 steps with 250 atoms -Performance: 3.623 ns/day, 6.624 hours/ns, 419.362 timesteps/s -97.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 5.732 ns/day, 4.187 hours/ns, 663.393 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.32773 | 0.36909 | 0.41504 | 6.0 | 15.48 -Neigh | 0.0014782 | 0.0015869 | 0.001724 | 0.2 | 0.07 -Comm | 0.14716 | 0.19316 | 0.23754 | 8.4 | 8.10 -Output | 0.0030437 | 0.0032653 | 0.0035224 | 0.3 | 0.14 -Modify | 1.8109 | 1.8139 | 1.8175 | 0.2 | 76.07 -Other | | 0.003611 | | | 0.15 +Pair | 0.22156 | 0.23223 | 0.24219 | 1.5 | 15.41 +Neigh | 0.0011292 | 0.0011852 | 0.0012362 | 0.1 | 0.08 +Comm | 0.067507 | 0.076341 | 0.087237 | 2.6 | 5.06 +Output | 0.0015073 | 0.0015442 | 0.0015914 | 0.1 | 0.10 +Modify | 1.1934 | 1.1947 | 1.1955 | 0.1 | 79.25 +Other | | 0.001434 | | | 0.10 Nlocal: 62.5 ave 66 max 60 min Histogram: 1 1 0 0 0 1 0 0 0 1 @@ -136,4 +136,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 index b73f7daad7..7871d82ae9 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 +++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.1 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.00070715 secs + create_atoms CPU = 0.000484943 secs # setting mass, mag. moments, and interactions for cobalt @@ -81,41 +81,41 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.1018 - 50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1018 - 100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2218.1018 - 150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2218.1018 - 200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2218.1018 - 250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2218.1018 - 300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2218.1018 - 350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2218.1018 - 400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2218.1018 - 450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2218.1018 - 500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2218.1018 - 550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2218.1018 - 600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2218.1018 - 650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2218.1018 - 700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2218.1018 - 750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2218.1018 - 800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2218.1018 - 850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2218.1018 - 900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2218.1018 - 950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2218.1018 - 1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2218.1018 -Loop time of 5.15676 on 1 procs for 1000 steps with 500 atoms + 0 0 0.028733803 0.40997576 100.03408 -4775.0671 -2218.3068 + 50 0.005 0.028733807 0.070491717 101.47879 -28153.519 -2218.1371 + 100 0.01 0.028733815 -0.70937134 101.7311 2925.8177 -2217.7471 + 150 0.015 0.028733823 -1.853981 99.63039 1197.9339 -2217.1748 + 200 0.02 0.028733828 -3.2679239 94.850105 741.17431 -2216.4678 + 250 0.025 0.028733824 -4.863967 88.444584 550.36979 -2215.6698 + 300 0.03 0.028733807 -6.5763457 82.689581 449.78321 -2214.8136 + 350 0.035 0.028733783 -8.3489158 80.108798 384.32228 -2213.9273 + 400 0.04 0.028733763 -10.120216 82.374947 335.01545 -2213.0417 + 450 0.045 0.028733755 -11.828932 89.814597 296.88965 -2212.1873 + 500 0.05 0.028733762 -13.423712 101.39613 267.51686 -2211.39 + 550 0.055 0.028733783 -14.866724 115.07399 244.96012 -2210.6684 + 600 0.06 0.028733801 -16.135279 128.57849 229.33327 -2210.0342 + 650 0.065 0.028733804 -17.222838 140.22402 220.05718 -2209.4904 + 700 0.07 0.028733795 -18.154813 149.61295 212.95678 -2209.0244 + 750 0.075 0.028733781 -18.996903 157.5814 206.41327 -2208.6034 + 800 0.08 0.028733768 -19.804249 164.92075 203.88977 -2208.1997 + 850 0.085 0.028733752 -20.579151 171.67278 203.42363 -2207.8122 + 900 0.09 0.028733728 -21.294277 177.67238 199.84817 -2207.4547 + 950 0.095 0.028733715 -21.943945 183.2621 194.9614 -2207.1298 + 1000 0.1 0.02873374 -22.551277 188.99284 191.59796 -2206.8262 +Loop time of 4.30614 on 1 procs for 1000 steps with 500 atoms -Performance: 1.675 ns/day, 14.324 hours/ns, 193.920 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2.006 ns/day, 11.961 hours/ns, 232.227 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.4083 | 2.4083 | 2.4083 | 0.0 | 46.70 -Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.33 -Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 0.77 -Output | 0.018168 | 0.018168 | 0.018168 | 0.0 | 0.35 -Modify | 2.6657 | 2.6657 | 2.6657 | 0.0 | 51.69 -Other | | 0.007864 | | | 0.15 +Pair | 2.038 | 2.038 | 2.038 | 0.0 | 47.33 +Neigh | 0.01566 | 0.01566 | 0.01566 | 0.0 | 0.36 +Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.76 +Output | 0.014146 | 0.014146 | 0.014146 | 0.0 | 0.33 +Modify | 2.2003 | 2.2003 | 2.2003 | 0.0 | 51.10 +Other | | 0.005288 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -133,4 +133,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:05 +Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 index 92bcc4f533..638ab5e635 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 +++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel.g++.4 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.00071907 secs + create_atoms CPU = 0.000733852 secs # setting mass, mag. moments, and interactions for cobalt @@ -102,20 +102,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng 900 0.09 0.028733829 -21.571419 167.8571 205.79849 -2218.1018 950 0.095 0.028733825 -22.365879 175.00875 201.33088 -2218.1018 1000 0.1 0.028733821 -23.133464 184.68305 195.52912 -2218.1018 -Loop time of 3.95668 on 4 procs for 1000 steps with 500 atoms +Loop time of 2.47211 on 4 procs for 1000 steps with 500 atoms -Performance: 2.184 ns/day, 10.991 hours/ns, 252.737 timesteps/s -97.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.495 ns/day, 6.867 hours/ns, 404.513 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.89404 | 0.99018 | 1.0827 | 8.5 | 25.03 -Neigh | 0.0050189 | 0.0053826 | 0.0057576 | 0.5 | 0.14 -Comm | 0.23366 | 0.32767 | 0.42737 | 15.2 | 8.28 -Output | 0.0078192 | 0.0078953 | 0.0080998 | 0.1 | 0.20 -Modify | 2.6171 | 2.6192 | 2.6219 | 0.1 | 66.20 -Other | | 0.006363 | | | 0.16 +Pair | 0.5549 | 0.56708 | 0.58627 | 1.6 | 22.94 +Neigh | 0.0039728 | 0.0041007 | 0.0042598 | 0.2 | 0.17 +Comm | 0.087296 | 0.10802 | 0.11917 | 3.8 | 4.37 +Output | 0.0046923 | 0.0047188 | 0.0047917 | 0.1 | 0.19 +Modify | 1.7832 | 1.7862 | 1.7879 | 0.1 | 72.25 +Other | | 0.002016 | | | 0.08 Nlocal: 125 ave 139 max 112 min Histogram: 1 0 1 0 0 0 1 0 0 1 @@ -133,4 +133,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 index 2aa4a9a0d3..4f3b94df53 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 +++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.1 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000488997 secs + create_atoms CPU = 0.00109196 secs # setting mass, mag. moments, and interactions for cobalt @@ -82,41 +82,41 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes Step Time v_magnorm v_emag Temp v_tmag TotEng - 0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.0905 - 50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.0904 - 100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2218.09 - 150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2218.0896 - 200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2218.0895 - 250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2218.0895 - 300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2218.0896 - 350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2218.0896 - 400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2218.0895 - 450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2218.0894 - 500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2218.0894 - 550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2218.0893 - 600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2218.089 - 650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2218.089 - 700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2218.0889 - 750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2218.0891 - 800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2218.0892 - 850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2218.0894 - 900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2218.0894 - 950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2218.089 - 1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2218.0888 -Loop time of 5.71018 on 1 procs for 1000 steps with 500 atoms + 0 0 0.028733803 0.455085 100.03408 -4301.853 -2218.2955 + 50 0.005 0.028732021 0.11535308 101.47887 -17203.944 -2218.1258 + 100 0.01 0.0287304 -0.665283 101.73105 3119.2267 -2217.7358 + 150 0.015 0.028729403 -1.8105707 99.629794 1226.3803 -2217.1636 + 200 0.02 0.028731067 -3.224763 94.849715 750.93124 -2216.4566 + 250 0.025 0.028732765 -4.8207784 88.447019 555.16456 -2215.6585 + 300 0.03 0.028728169 -6.5331538 82.697813 452.6101 -2214.8022 + 350 0.035 0.02871707 -8.3059526 80.122838 386.20109 -2213.9158 + 400 0.04 0.028706605 -10.077613 82.389555 336.36118 -2213.03 + 450 0.045 0.028701727 -11.78634 89.823176 297.91478 -2212.1758 + 500 0.05 0.028706691 -13.380919 101.39804 268.32933 -2211.3785 + 550 0.055 0.028714065 -14.824128 115.07511 245.62893 -2210.6569 + 600 0.06 0.028713691 -16.093505 128.58093 229.91054 -2210.0225 + 650 0.065 0.028713232 -17.181217 140.22137 220.57591 -2209.4787 + 700 0.07 0.02871245 -18.113035 149.60156 213.40077 -2209.0127 + 750 0.075 0.028712431 -18.954952 157.56849 206.80962 -2208.5916 + 800 0.08 0.02872489 -19.762756 164.91833 204.24742 -2208.1876 + 850 0.085 0.028733709 -20.538757 171.69348 203.73934 -2207.7993 + 900 0.09 0.028737031 -21.256095 177.71981 200.12043 -2207.4406 + 950 0.095 0.028743446 -21.908156 183.31613 195.23386 -2207.1149 + 1000 0.1 0.028751809 -22.516179 189.01672 191.90401 -2206.8111 +Loop time of 4.3661 on 1 procs for 1000 steps with 500 atoms -Performance: 1.513 ns/day, 15.862 hours/ns, 175.126 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.979 ns/day, 12.128 hours/ns, 229.037 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7307 | 2.7307 | 2.7307 | 0.0 | 47.82 -Neigh | 0.018982 | 0.018982 | 0.018982 | 0.0 | 0.33 -Comm | 0.044032 | 0.044032 | 0.044032 | 0.0 | 0.77 -Output | 0.036037 | 0.036037 | 0.036037 | 0.0 | 0.63 -Modify | 2.8713 | 2.8713 | 2.8713 | 0.0 | 50.28 -Other | | 0.009135 | | | 0.16 +Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 46.88 +Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 0.36 +Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.75 +Output | 0.027737 | 0.027737 | 0.027737 | 0.0 | 0.64 +Modify | 2.2379 | 2.2379 | 2.2379 | 0.0 | 51.26 +Other | | 0.005233 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -135,4 +135,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:05 +Total wall time: 0:00:04 diff --git a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 index 0657d43f8a..1724ef9df8 100644 --- a/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 +++ b/examples/SPIN/nickel/log.19Nov19.spin.nickel_cubic.g++.4 @@ -19,7 +19,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000617027 secs + create_atoms CPU = 0.000827074 secs # setting mass, mag. moments, and interactions for cobalt @@ -103,20 +103,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng 900 0.09 0.028684101 -21.521505 167.76167 206.14977 -2218.089 950 0.095 0.028684705 -22.314351 174.918 201.65878 -2218.0891 1000 0.1 0.028691284 -23.080026 184.60192 195.8385 -2218.0893 -Loop time of 3.6142 on 4 procs for 1000 steps with 500 atoms +Loop time of 2.5947 on 4 procs for 1000 steps with 500 atoms -Performance: 2.391 ns/day, 10.039 hours/ns, 276.686 timesteps/s -98.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.330 ns/day, 7.207 hours/ns, 385.402 timesteps/s +99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.75407 | 0.87833 | 0.96493 | 8.8 | 24.30 -Neigh | 0.004509 | 0.0051936 | 0.0056126 | 0.6 | 0.14 -Comm | 0.19147 | 0.28312 | 0.4105 | 16.0 | 7.83 -Output | 0.013854 | 0.013948 | 0.014158 | 0.1 | 0.39 -Modify | 2.4267 | 2.4282 | 2.4319 | 0.1 | 67.19 -Other | | 0.005371 | | | 0.15 +Pair | 0.56409 | 0.58139 | 0.605 | 2.0 | 22.41 +Neigh | 0.0039618 | 0.0041058 | 0.0042889 | 0.2 | 0.16 +Comm | 0.095324 | 0.12147 | 0.13892 | 4.8 | 4.68 +Output | 0.008945 | 0.0089793 | 0.0090477 | 0.0 | 0.35 +Modify | 1.8745 | 1.8765 | 1.8795 | 0.1 | 72.32 +Other | | 0.002217 | | | 0.09 Nlocal: 125 ave 139 max 112 min Histogram: 1 0 1 0 0 0 1 0 0 1 @@ -135,4 +135,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 index cc1cb29a6e..d5c38a9967 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.1 @@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 1 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.0207078 secs + read_data CPU = 0.0127251 secs mass 1 58.93 @@ -68,31 +68,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 19.68 | 19.68 | 19.68 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -37220.5576936917 - 10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -37220.5576943558 - 20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -37220.5576959255 - 30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -37220.5576982168 - 40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -37220.5577010151 - 50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -37220.5577041158 - 60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -37220.5577073311 - 70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -37220.5577104779 - 80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -37220.5577133816 - 90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -37220.5577158996 - 100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -37220.5577179524 -Loop time of 17.5042 on 1 procs for 100 steps with 8192 atoms + 0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -36558.7284872918 + 10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -36558.7231900452 + 20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -36558.7075350597 + 30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -36558.6821082609 + 40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -36558.6477386289 + 50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -36558.6054195788 + 60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -36558.556239967 + 70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -36558.5013220755 + 80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -36558.4417598279 + 90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -36558.3785566998 + 100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -36558.3125725035 +Loop time of 14.8985 on 1 procs for 100 steps with 8192 atoms -Performance: 0.049 ns/day, 486.227 hours/ns, 5.713 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.058 ns/day, 413.847 hours/ns, 6.712 timesteps/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.4555 | 5.4555 | 5.4555 | 0.0 | 31.17 -Neigh | 3.9944 | 3.9944 | 3.9944 | 0.0 | 22.82 -Comm | 0.086468 | 0.086468 | 0.086468 | 0.0 | 0.49 -Output | 2.7685 | 2.7685 | 2.7685 | 0.0 | 15.82 -Modify | 5.1645 | 5.1645 | 5.1645 | 0.0 | 29.50 -Other | | 0.0349 | | | 0.20 +Pair | 4.5996 | 4.5996 | 4.5996 | 0.0 | 30.87 +Neigh | 3.6 | 3.6 | 3.6 | 0.0 | 24.16 +Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.39 +Output | 2.4463 | 2.4463 | 2.4463 | 0.0 | 16.42 +Modify | 4.1766 | 4.1766 | 4.1766 | 0.0 | 28.03 +Other | | 0.01854 | | | 0.12 Nlocal: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -110,4 +110,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:17 +Total wall time: 0:00:15 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 index 8c477e633f..decd7f66de 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.read_data.g++.4 @@ -12,7 +12,7 @@ read_data Norm_randXY_8x8x32.data 1 by 1 by 4 MPI processor grid reading atoms ... 8192 atoms - read_data CPU = 0.023248 secs + read_data CPU = 0.0103889 secs mass 1 58.93 @@ -79,20 +79,20 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng 80 0.008 0.0177865881669081 -1324.23190693081 1151.59982868413 0.519276589926842 -37220.557713381 90 0.009 0.0177865780982769 -1324.35831816525 1139.14509878533 0.626406847905203 -37220.557715901 100 0.01 0.017786564605084 -1324.49029060173 1128.88143013641 0.734797098519806 -37220.557717952 -Loop time of 7.30477 on 4 procs for 100 steps with 8192 atoms +Loop time of 4.32342 on 4 procs for 100 steps with 8192 atoms -Performance: 0.118 ns/day, 202.910 hours/ns, 13.690 timesteps/s -98.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.200 ns/day, 120.095 hours/ns, 23.130 timesteps/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.9727 | 2.0433 | 2.1095 | 3.9 | 27.97 -Neigh | 1.1665 | 1.3031 | 1.4137 | 8.7 | 17.84 -Comm | 0.15743 | 0.31703 | 0.53111 | 28.2 | 4.34 -Output | 1.0547 | 1.0747 | 1.094 | 1.4 | 14.71 -Modify | 2.5296 | 2.5551 | 2.5794 | 1.1 | 34.98 -Other | | 0.01167 | | | 0.16 +Pair | 1.185 | 1.1925 | 1.1991 | 0.5 | 27.58 +Neigh | 0.93459 | 0.93934 | 0.94983 | 0.6 | 21.73 +Comm | 0.042462 | 0.059373 | 0.069249 | 4.1 | 1.37 +Output | 0.61823 | 0.63273 | 0.64528 | 1.3 | 14.63 +Modify | 1.4827 | 1.4955 | 1.5099 | 0.8 | 34.59 +Other | | 0.003968 | | | 0.09 Nlocal: 2048 ave 2061 max 2035 min Histogram: 1 0 0 1 0 0 1 0 0 1 @@ -110,4 +110,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:07 +Total wall time: 0:00:04 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 index 4ca29113d3..c7544dedfa 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.1 @@ -16,7 +16,7 @@ WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.c 1 by 1 by 1 MPI processor grid restoring pair style spin/exchange from restart 500 atoms - read_restart CPU = 0.000402927 secs + read_restart CPU = 0.000396967 secs # setting mass, mag. moments, and interactions @@ -74,31 +74,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.816 | 6.816 | 6.816 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2205.7648720089 - 1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2205.76487255098 - 1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2205.76487378396 - 1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2205.76487555634 - 1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2205.76487769286 - 1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2205.7648800529 - 1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2205.76488256723 - 1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2205.76488520043 - 1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2205.76488786887 - 1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2205.76489041327 - 1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2205.76489265824 -Loop time of 1.05153 on 1 procs for 100 steps with 500 atoms + 1000 0 0.108317262557656 -10.7649197733649 2538.4247868621 0 -2200.38241212222 + 1010 0.001 0.108317281393701 -10.7743543303502 2527.22692799144 0.146167392153018 -2200.3776953858 + 1020 0.002 0.108317318482233 -10.8022550516195 2509.47863584151 0.577304300153637 -2200.36374625815 + 1030 0.003 0.108317366763426 -10.8476659807571 2487.5614649682 1.27529086243277 -2200.34104256596 + 1040 0.004 0.108317415532953 -10.9092708333549 2463.97963921611 2.21443906326453 -2200.31024227618 + 1050 0.005 0.108317453851058 -10.98553406179 2440.70473642157 3.36396898978859 -2200.27211302201 + 1060 0.006 0.108317473584086 -11.0748008072977 2418.66477599297 4.68991434259399 -2200.22748216359 + 1070 0.007 0.108317471632913 -11.175325501803 2397.59274785581 6.15596240129541 -2200.17722244953 + 1080 0.008 0.108317450667394 -11.2852665400894 2376.32871275528 7.7237909750654 -2200.12225459883 + 1090 0.009 0.108317417687893 -11.4027246787047 2353.52646917989 9.35409156720424 -2200.06352807392 + 1100 0.01 0.108317381194814 -11.52585602487 2328.41541723561 11.0087303030003 -2200.0019646458 +Loop time of 0.964681 on 1 procs for 100 steps with 500 atoms -Performance: 0.822 ns/day, 29.209 hours/ns, 95.100 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.896 ns/day, 26.797 hours/ns, 103.661 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.3348 | 0.3348 | 0.3348 | 0.0 | 31.84 -Neigh | 0.26691 | 0.26691 | 0.26691 | 0.0 | 25.38 -Comm | 0.007993 | 0.007993 | 0.007993 | 0.0 | 0.76 -Output | 0.14892 | 0.14892 | 0.14892 | 0.0 | 14.16 -Modify | 0.29137 | 0.29137 | 0.29137 | 0.0 | 27.71 -Other | | 0.001526 | | | 0.15 +Pair | 0.29842 | 0.29842 | 0.29842 | 0.0 | 30.93 +Neigh | 0.25359 | 0.25359 | 0.25359 | 0.0 | 26.29 +Comm | 0.0069926 | 0.0069926 | 0.0069926 | 0.0 | 0.72 +Output | 0.14398 | 0.14398 | 0.14398 | 0.0 | 14.93 +Modify | 0.26045 | 0.26045 | 0.26045 | 0.0 | 27.00 +Other | | 0.001249 | | | 0.13 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 index 5d40efc29b..6443d341cd 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.restart.g++.4 @@ -15,7 +15,7 @@ read_restart restart_hcp_cobalt.equil 1 by 2 by 2 MPI processor grid restoring pair style spin/exchange from restart 500 atoms - read_restart CPU = 0.000858784 secs + read_restart CPU = 0.000922918 secs # setting mass, mag. moments, and interactions @@ -84,20 +84,20 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng 1080 0.008 0.108317320750099 -11.2852665775656 2376.32820919279 7.7237915384778 -2205.76488786888 1090 0.009 0.108317304079233 -11.402724701646 2353.52588586648 9.35409189724323 -2205.7648904133 1100 0.01 0.108317284409678 -11.5258560062539 2328.41472376239 11.0087299868288 -2205.76489265829 -Loop time of 0.603216 on 4 procs for 100 steps with 500 atoms +Loop time of 0.410707 on 4 procs for 100 steps with 500 atoms -Performance: 1.432 ns/day, 16.756 hours/ns, 165.778 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2.104 ns/day, 11.409 hours/ns, 243.483 timesteps/s +99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.1203 | 0.12952 | 0.13546 | 1.6 | 21.47 -Neigh | 0.064357 | 0.080477 | 0.093005 | 4.4 | 13.34 -Comm | 0.016533 | 0.035739 | 0.06195 | 9.9 | 5.92 -Output | 0.063324 | 0.065044 | 0.066794 | 0.5 | 10.78 -Modify | 0.29023 | 0.29189 | 0.29336 | 0.3 | 48.39 -Other | | 0.0005503 | | | 0.09 +Pair | 0.083043 | 0.083714 | 0.084202 | 0.1 | 20.38 +Neigh | 0.063158 | 0.064429 | 0.065314 | 0.3 | 15.69 +Comm | 0.012237 | 0.013588 | 0.014798 | 0.8 | 3.31 +Output | 0.039088 | 0.040653 | 0.042176 | 0.6 | 9.90 +Modify | 0.20645 | 0.20795 | 0.20945 | 0.2 | 50.63 +Other | | 0.0003724 | | | 0.09 Nlocal: 125 ave 127 max 122 min Histogram: 1 0 0 0 1 0 0 0 0 2 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 index 986f93e3e1..9dbe1a3548 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.1 @@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.001122 secs + create_atoms CPU = 0.000552893 secs # setting mass, mag. moments, and interactions for cobalt @@ -72,31 +72,31 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes Step Time v_magnorm v_emag Temp TotEng - 0 0 0.076558814 1.7982359 0 1.7982359 - 100 0.01 0.077628154 0.73387834 0 0.73387834 - 200 0.02 0.076678996 -0.4048463 0 -0.4048463 - 300 0.03 0.079174837 -1.3519103 0 -1.3519103 - 400 0.04 0.085031632 -3.0345702 0 -3.0345702 - 500 0.05 0.08702747 -4.0853256 0 -4.0853256 - 600 0.06 0.087066482 -5.259549 0 -5.259549 - 700 0.07 0.089788894 -6.629076 0 -6.629076 - 800 0.08 0.091699611 -8.0574087 0 -8.0574087 - 900 0.09 0.090038899 -9.2012019 0 -9.2012019 - 1000 0.1 0.093257309 -10.470452 0 -10.470452 -Loop time of 3.56687 on 1 procs for 1000 steps with 500 atoms + 0 0 0.076558814 1.7982359 0 0.89911794 + 100 0.01 0.077628154 0.73387834 0 0.36693917 + 200 0.02 0.076678996 -0.4048463 0 -0.20242315 + 300 0.03 0.079174837 -1.3519103 0 -0.67595514 + 400 0.04 0.085031632 -3.0345702 0 -1.5172851 + 500 0.05 0.08702747 -4.0853256 0 -2.0426628 + 600 0.06 0.087066482 -5.259549 0 -2.6297745 + 700 0.07 0.089788894 -6.629076 0 -3.314538 + 800 0.08 0.091699611 -8.0574087 0 -4.0287043 + 900 0.09 0.090038899 -9.2012019 0 -4.600601 + 1000 0.1 0.093257309 -10.470452 0 -5.2352261 +Loop time of 3.37852 on 1 procs for 1000 steps with 500 atoms -Performance: 2.422 ns/day, 9.908 hours/ns, 280.358 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2.557 ns/day, 9.385 hours/ns, 295.987 timesteps/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.46568 | 0.46568 | 0.46568 | 0.0 | 13.06 +Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 13.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.62 -Output | 1.4417 | 1.4417 | 1.4417 | 0.0 | 40.42 -Modify | 1.6335 | 1.6335 | 1.6335 | 0.0 | 45.80 -Other | | 0.003845 | | | 0.11 +Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.58 +Output | 1.3865 | 1.3865 | 1.3865 | 0.0 | 41.04 +Modify | 1.5106 | 1.5106 | 1.5106 | 0.0 | 44.71 +Other | | 0.003624 | | | 0.11 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 index 05f6091f79..cb98274603 100644 --- a/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 +++ b/examples/SPIN/read_restart/log.19Nov19.spin.write_restart.g++.4 @@ -18,7 +18,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms - create_atoms CPU = 0.000901937 secs + create_atoms CPU = 0.000751972 secs # setting mass, mag. moments, and interactions for cobalt @@ -83,20 +83,20 @@ Step Time v_magnorm v_emag Temp TotEng 800 0.08 0.097960611 -7.8688568 0 -7.8688568 900 0.09 0.10193463 -9.5888008 0 -9.5888008 1000 0.1 0.10831726 -10.76492 0 -10.76492 -Loop time of 2.36594 on 4 procs for 1000 steps with 500 atoms +Loop time of 1.70473 on 4 procs for 1000 steps with 500 atoms -Performance: 3.652 ns/day, 6.572 hours/ns, 422.665 timesteps/s -98.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 5.068 ns/day, 4.735 hours/ns, 586.602 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.13515 | 0.15276 | 0.16507 | 2.8 | 6.46 +Pair | 0.11636 | 0.11927 | 0.12069 | 0.5 | 7.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.08478 | 0.10161 | 0.12408 | 4.5 | 4.29 -Output | 0.50658 | 0.52938 | 0.55066 | 2.3 | 22.38 -Modify | 1.5629 | 1.5794 | 1.6014 | 1.3 | 66.75 -Other | | 0.002834 | | | 0.12 +Comm | 0.049208 | 0.052445 | 0.057424 | 1.4 | 3.08 +Output | 0.38579 | 0.40345 | 0.4199 | 2.0 | 23.67 +Modify | 1.1138 | 1.1282 | 1.1436 | 1.1 | 66.18 +Other | | 0.001322 | | | 0.08 Nlocal: 125 ave 125 max 125 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -116,4 +116,4 @@ write_restart restart_hcp_cobalt.equil Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 index da8e705204..ed5c037feb 100644 --- a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 +++ b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.1 @@ -18,10 +18,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 create_atoms 1 region reg1 Created 120 atoms - create_atoms CPU = 0.000591993 secs + create_atoms CPU = 0.000998974 secs create_atoms 2 region reg2 Created 80 atoms - create_atoms CPU = 2.19345e-05 secs + create_atoms CPU = 4.1008e-05 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,25 +88,25 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes Step Time v_magx v_magz v_magnorm v_tmag TotEng - 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527 - 100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956838 - 200 0.02 -0.00014757052323624 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713707 - 300 0.03 2.64982966536903e-05 0.590029694756149 0.590102003120244 5.22539631503911e-05 0.0838351677819021 - 400 0.04 1.77805448780044e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245033 - 500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433938002 - 600 0.06 2.24103407431009e-06 0.590257551861528 0.590331542128336 2.99360370345602e-08 0.0838420708305254 - 700 0.07 7.12179152899672e-07 0.5902614042958 0.590335413637883 2.51559188415894e-09 0.0838423375091772 - 800 0.08 2.20574733078571e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463501 - 900 0.09 6.72564339382342e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620733 - 1000 0.1 2.03001940418668e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944954 -Loop time of 0.128906 on 1 procs for 1000 steps with 200 atoms + 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 + 100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527 + 200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055 + 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375 + 400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781 + 500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539 + 600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743 + 700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626 + 800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445 + 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918 + 1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518 +Loop time of 0.0966749 on 1 procs for 1000 steps with 200 atoms -98.9% CPU use with 1 MPI tasks x no OpenMP threads +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - 0.251043691627 0.0838424398641 0.0838424398945 + 0.121881906964 0.0368524944375 0.0368524944375 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -115,12 +115,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.11267 | 0.11267 | 0.11267 | 0.0 | 87.41 +Pair | 0.08679 | 0.08679 | 0.08679 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.10 -Output | 0.0062549 | 0.0062549 | 0.0062549 | 0.0 | 4.85 -Modify | 0.0036588 | 0.0036588 | 0.0036588 | 0.0 | 2.84 -Other | | 0.006197 | | | 4.81 +Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.08 +Output | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 3.44 +Modify | 0.0022919 | 0.0022919 | 0.0022919 | 0.0 | 2.37 +Other | | 0.004197 | | | 4.34 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 index 4889232f9d..4ce1497957 100644 --- a/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 +++ b/examples/SPIN/setforce_spin/log.19Nov19.spin.setforce.g++.4 @@ -18,10 +18,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 create_atoms 1 region reg1 Created 120 atoms - create_atoms CPU = 0.000560045 secs + create_atoms CPU = 0.000770092 secs create_atoms 2 region reg2 Created 80 atoms - create_atoms CPU = 0.000101089 secs + create_atoms CPU = 7.9155e-05 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,9 +99,9 @@ Step Time v_magx v_magz v_magnorm v_tmag TotEng 800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497 900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728 1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951 -Loop time of 0.0892034 on 4 procs for 1000 steps with 200 atoms +Loop time of 0.0617704 on 4 procs for 1000 steps with 200 atoms -91.7% CPU use with 4 MPI tasks x no OpenMP threads +98.7% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations @@ -115,12 +115,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.032445 | 0.038594 | 0.054315 | 4.6 | 43.27 +Pair | 0.023753 | 0.029762 | 0.035936 | 3.3 | 48.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.020121 | 0.035668 | 0.042827 | 4.8 | 39.98 -Output | 0.0024662 | 0.0025705 | 0.0028648 | 0.3 | 2.88 -Modify | 0.00099444 | 0.0010954 | 0.0011995 | 0.2 | 1.23 -Other | | 0.01128 | | | 12.64 +Comm | 0.011783 | 0.019131 | 0.025404 | 4.3 | 30.97 +Output | 0.0019517 | 0.0019774 | 0.0020368 | 0.1 | 3.20 +Modify | 0.0006361 | 0.00087249 | 0.0011525 | 0.0 | 1.41 +Other | | 0.01003 | | | 16.23 Nlocal: 50 ave 50 max 50 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 index 134ff82ea0..61b6ad8700 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.1 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00103712 secs + create_atoms CPU = 0.00107217 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,35 +88,35 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.162177519662199 14970.7090923449 0 -0.157514482753568 - 50 0.005 0.00013406177065452 -128.226118665465 0.102634444037433 0 -128.28618242467 - 100 0.01 7.67769618983783e-06 -131.374599259781 0.0222596977749883 0 -131.428418504308 - 150 0.015 6.02904602224617e-07 -132.224372015825 0.00974271828169067 0 -132.273190134603 - 200 0.02 6.50197247050607e-07 -132.573383315469 0.00374227079785919 0 -132.617565541035 - 250 0.025 4.40534385751331e-07 -132.729743470508 0.00193340972825779 0 -132.770567114743 - 300 0.03 2.78356316513452e-07 -132.819255077939 0.00124938353773497 0 -132.857574876413 - 350 0.035 1.79684785125462e-07 -132.882714312877 0.000973166792896161 0 -132.919261229743 - 400 0.04 1.10949878458879e-07 -132.935357748213 0.000852955460997589 0 -132.970786605995 - 450 0.045 6.49064465617783e-08 -132.982991683198 0.000790741148426227 0 -133.017887798926 - 500 0.05 3.70514666560433e-08 -133.027689959766 0.000747949132882749 0 -133.062561991888 - 550 0.055 2.12433814830335e-08 -133.070148920145 0.000712637321271171 0 -133.105417593747 - 600 0.06 1.24676590173818e-08 -133.110772798502 0.000685051841817329 0 -133.146767469277 - 650 0.065 7.53611859123344e-09 -133.150126417754 0.000669443562813207 0 -133.187094895709 - 700 0.07 4.63539338668379e-09 -133.189024073453 0.000669619853917951 0 -133.227152349437 - 750 0.075 2.82145833993213e-09 -133.22844627026 0.00068733803508696 0 -133.267881315199 - 800 0.08 1.64378151551878e-09 -133.269413776733 0.00072219769217513 0 -133.310284062462 - 850 0.085 8.88331010921243e-10 -133.312863108453 0.000771645398804489 0 -133.355293578462 - 900 0.09 4.33874801673642e-10 -133.359507749172 0.000830255722998153 0 -133.403626236688 - 950 0.095 1.88127849216404e-10 -133.409630495316 0.000888348219681115 0 -133.455560507802 - 1000 0.1 7.17748877096286e-11 -133.462806227865 0.000931427722404679 0 -133.510640942679 -Loop time of 11.213 on 1 procs for 1000 steps with 5780 atoms + 0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848 + 50 0.005 0.000106105812337003 -128.307447484203 0.104264818055985 0 -64.1537237421011 + 100 0.01 7.95347901119144e-06 -131.449389798071 0.0221943604064967 0 -65.7246948990356 + 150 0.015 5.63006161138875e-07 -132.296453030419 0.0085472877724348 0 -66.1482265152089 + 200 0.02 5.07390677383517e-07 -132.622857703805 0.00361380451198708 0 -66.3114288519012 + 250 0.025 3.28458336892231e-07 -132.774411992703 0.00187753161968493 0 -66.3872059963511 + 300 0.03 1.93294839202864e-07 -132.861283726084 0.00121374398924599 0 -66.4306418630428 + 350 0.035 1.13872157437693e-07 -132.923137019136 0.000954736871701507 0 -66.4615685095675 + 400 0.04 6.42075545620808e-08 -132.975239148591 0.000854064736183609 0 -66.4876195742954 + 450 0.045 3.44210513403008e-08 -133.023523287306 0.000812909459005007 0 -66.5117616436536 + 500 0.05 1.80394981485933e-08 -133.070071976252 0.000789742875305133 0 -66.5350359881254 + 550 0.055 9.54697157105863e-09 -133.11541233939 0.000769860218895372 0 -66.5577061696963 + 600 0.06 5.22455110720346e-09 -133.159676447906 0.000752941158466282 0 -66.5798382239526 + 650 0.065 2.95172977724016e-09 -133.203196195612 0.000745065216626277 0 -66.6015980978057 + 700 0.07 1.6727567441294e-09 -133.246696814329 0.000752898926000619 0 -66.6233484071653 + 750 0.075 9.17127001723567e-10 -133.291227007554 0.000780491405791262 0 -66.6456135037769 + 800 0.08 4.72669535949609e-10 -133.337962593396 0.000827942834401386 0 -66.6689812966976 + 850 0.085 2.25696738407094e-10 -133.387945245851 0.000890246383931885 0 -66.6939726229243 + 900 0.09 1.0030717061716e-10 -133.441737087546 0.000955403731484674 0 -66.720868543773 + 950 0.095 4.19867626359036e-11 -133.498969798312 0.00100352240545389 0 -66.7494848991554 + 1000 0.1 1.64283478182092e-11 -133.557979904763 0.00101162410316333 0 -66.7789899523816 +Loop time of 9.23057 on 1 procs for 1000 steps with 5780 atoms -99.7% CPU use with 1 MPI tasks x no OpenMP threads +99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.157514482754 -133.509516066 -133.510640943 + -0.0819172086359 -66.778399627 -66.7789899524 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -125,12 +125,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.611 | 10.611 | 10.611 | 0.0 | 94.63 +Pair | 8.7576 | 8.7576 | 8.7576 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.048211 | 0.048211 | 0.048211 | 0.0 | 0.43 -Output | 0.37333 | 0.37333 | 0.37333 | 0.0 | 3.33 -Modify | 0.038759 | 0.038759 | 0.038759 | 0.0 | 0.35 -Other | | 0.1419 | | | 1.27 +Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 0.26 +Output | 0.31665 | 0.31665 | 0.31665 | 0.0 | 3.43 +Modify | 0.029446 | 0.029446 | 0.029446 | 0.0 | 0.32 +Other | | 0.1031 | | | 1.12 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -145,4 +145,4 @@ Total # of neighbors = 92480 Ave neighs/atom = 16 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:11 +Total wall time: 0:00:09 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 index 16e51bd17a..efc4628b9e 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min.g++.4 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00216103 secs + create_atoms CPU = 0.00102711 secs # setting mass, mag. moments, and interactions for bcc iron @@ -109,9 +109,9 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng 900 0.09 4.33874801863461e-10 -133.359507749172 0.000830255722998156 0 -133.403626236688 950 0.095 1.8812784924272e-10 -133.409630495316 0.000888348219681112 0 -133.455560507802 1000 0.1 7.17748875671948e-11 -133.462806227865 0.000931427722404681 0 -133.510640942679 -Loop time of 3.46778 on 4 procs for 1000 steps with 5780 atoms +Loop time of 2.53419 on 4 procs for 1000 steps with 5780 atoms -99.2% CPU use with 4 MPI tasks x no OpenMP threads +99.9% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations @@ -125,12 +125,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.4063 | 2.831 | 3.0798 | 15.5 | 81.64 +Pair | 2.2697 | 2.2995 | 2.3564 | 2.2 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.21179 | 0.45698 | 0.87844 | 38.4 | 13.18 -Output | 0.1139 | 0.11396 | 0.11409 | 0.0 | 3.29 -Modify | 0.0079708 | 0.0099814 | 0.011315 | 1.2 | 0.29 -Other | | 0.05581 | | | 1.61 +Comm | 0.05711 | 0.11414 | 0.14368 | 10.1 | 4.50 +Output | 0.084883 | 0.084915 | 0.084985 | 0.0 | 3.35 +Modify | 0.0071826 | 0.0072024 | 0.0072234 | 0.0 | 0.28 +Other | | 0.02847 | | | 1.12 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -145,4 +145,4 @@ Total # of neighbors = 92480 Ave neighs/atom = 16 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 index 0687081521..ffd244b146 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.1 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.00103903 secs + create_atoms CPU = 0.00135589 secs # setting mass, mag. moments, and interactions for bcc iron @@ -88,25 +88,25 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0100717228668283 -0.162177519662199 14970.7090923449 0 -0.157514482753568 - 100 0.01 8.97646420937928e-06 -132.756468673032 0.00226858475243124 0 -132.798812395869 - 200 0.02 5.70496744394871e-06 -133.065966570145 0.000924384747875191 0 -133.105411060402 - 300 0.03 7.08166486347207e-06 -133.359072681024 0.00128114254070689 0 -133.406669528642 - 400 0.04 4.6022497035281e-06 -133.668643035704 0.00082233479844806 0 -133.725353643023 - 500 0.05 3.13737045264263e-06 -133.819548711647 0.00036967841746145 0 -133.878037514586 - 600 0.06 2.55239214470191e-06 -133.889302880669 0.000169614248283497 0 -133.948327309748 - 700 0.07 1.92236411979773e-06 -133.920147501261 7.31985644003828e-05 0 -133.979597440787 - 800 0.08 1.40879742056288e-06 -133.933445418833 3.19349095035102e-05 0 -133.993344750158 - 900 0.09 1.02629246258505e-06 -133.939321574068 1.44399877051466e-05 0 -133.999611147323 - 1000 0.1 7.52253147839439e-07 -133.942032102451 6.85789018963958e-06 0 -134.002604512511 -Loop time of 10.4788 on 1 procs for 1000 steps with 5780 atoms + 0 0 0.0100717228668283 -0.163834417271778 14831.3069413956 0 -0.0819172086358848 + 100 0.01 8.80197005314557e-06 -132.80634639767 0.00226660536216922 0 -66.4031731988347 + 200 0.02 6.70903250218956e-06 -133.127078243354 0.00103783628361662 0 -66.563539121677 + 300 0.03 4.5381603452565e-06 -133.471076972345 0.00144833375067451 0 -66.7355384861738 + 400 0.04 9.04820921016732e-07 -133.767843456662 0.000682239601485924 0 -66.8839217283314 + 500 0.05 1.6866160174916e-06 -133.893922160731 0.00032462625992713 0 -66.946961080365 + 600 0.06 1.78038217785001e-06 -133.957222680701 0.000160730704849448 0 -66.9786113403509 + 700 0.07 1.49199057723078e-06 -133.987255887786 7.39864656758093e-05 0 -66.9936279438931 + 800 0.08 1.15173756711067e-06 -134.000921126053 3.33959465206462e-05 0 -67.0004605630278 + 900 0.09 8.48526364752965e-07 -134.007049858868 1.49345737358251e-05 0 -67.0035249294347 + 1000 0.1 6.10346492876059e-07 -134.009791515671 6.71648807105468e-06 0 -67.0048957578347 +Loop time of 9.4449 on 1 procs for 1000 steps with 5780 atoms -99.9% CPU use with 1 MPI tasks x no OpenMP threads +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.157514482754 -134.00257032 -134.002604513 + -0.0819172086359 -67.0048809251 -67.0048957578 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 2.122e-314 0 @@ -115,12 +115,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.7413 | 9.7413 | 9.7413 | 0.0 | 92.96 +Pair | 8.7686 | 8.7686 | 8.7686 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.033583 | 0.033583 | 0.033583 | 0.0 | 0.32 -Output | 0.33068 | 0.33068 | 0.33068 | 0.0 | 3.16 -Modify | 0.033124 | 0.033124 | 0.033124 | 0.0 | 0.32 -Other | | 0.3401 | | | 3.25 +Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.25 +Output | 0.31808 | 0.31808 | 0.31808 | 0.0 | 3.37 +Modify | 0.029416 | 0.029416 | 0.029416 | 0.0 | 0.31 +Other | | 0.305 | | | 3.23 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -138,4 +138,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:10 +Total wall time: 0:00:09 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 index b1dfabd35e..730bf477d4 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_cg.g++.4 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms - create_atoms CPU = 0.000909805 secs + create_atoms CPU = 0.00138712 secs # setting mass, mag. moments, and interactions for bcc iron @@ -99,9 +99,9 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng 800 0.08 1.40879742055238e-06 -133.933445418833 3.19349095035109e-05 0 -133.993344750158 900 0.09 1.02629246257047e-06 -133.939321574068 1.44399877051467e-05 0 -133.999611147322 1000 0.1 7.52253147824893e-07 -133.942032102451 6.85789018963965e-06 0 -134.002604512509 -Loop time of 4.52508 on 4 procs for 1000 steps with 5780 atoms +Loop time of 2.49676 on 4 procs for 1000 steps with 5780 atoms -97.3% CPU use with 4 MPI tasks x no OpenMP threads +100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations @@ -115,12 +115,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.7814 | 3.2998 | 3.808 | 25.6 | 72.92 +Pair | 2.2509 | 2.2589 | 2.2629 | 0.3 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.37682 | 0.87552 | 1.3847 | 48.7 | 19.35 -Output | 0.1621 | 0.16349 | 0.16483 | 0.3 | 3.61 -Modify | 0.0099754 | 0.012567 | 0.014974 | 2.1 | 0.28 -Other | | 0.1737 | | | 3.84 +Comm | 0.06036 | 0.064254 | 0.072356 | 1.9 | 2.57 +Output | 0.084002 | 0.085009 | 0.085985 | 0.3 | 3.40 +Modify | 0.0072496 | 0.0072694 | 0.0073116 | 0.0 | 0.29 +Other | | 0.08134 | | | 3.26 Nlocal: 1445 ave 1445 max 1445 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -138,4 +138,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:02 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 index b13ce090e4..a8685eb2cf 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.1 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 1156 atoms - create_atoms CPU = 0.000702858 secs + create_atoms CPU = 0.00136805 secs # setting mass, mag. moments, and interactions for bcc iron @@ -89,36 +89,36 @@ Neighbor list info ... bin: none Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng - 0 0 0.0205636053306396 -0.217760509274283 1541.29975585881 0 -0.21723077139301 - 50 0.005 0.000966655616832908 -19.2878369426356 0.312860071233838 0 -19.3229939390148 - 100 0.01 0.00154452800146007 -19.5948898197921 0.365367666925721 0 -19.6389064900417 - 150 0.015 4.90329738897855e-05 -19.6962578948663 0.000386378108166462 0 -19.704713985757 - 200 0.02 1.39636819172648e-06 -19.6975289055185 6.05740522809686e-05 0 -19.7059135025107 - 250 0.025 7.30255912392386e-08 -19.6975359463778 7.86050372080572e-09 0 -19.7059189975433 - 300 0.03 2.3618265959146e-09 -19.6975359475117 1.36402599486317e-13 0 -19.70591910974 - 347 0.0347 1.42160367645076e-11 -19.6975359475123 2.85504863224395e-16 0 -19.7059191162178 -Loop time of 0.427798 on 1 procs for 347 steps with 1156 atoms + 0 0 0.0205636053306396 -0.218504643888467 1537.40479337332 0 -0.109252321944233 + 50 0.005 0.000800557938107919 -19.2937186217138 0.293526226015746 0 -9.65918446070018 + 100 0.01 0.000434178067296136 -19.6225314972776 0.136842093090897 0 -9.81803976806459 + 150 0.015 9.48307628510239e-06 -19.7062424007137 0.000835148627123792 0 -9.85315267460932 + 200 0.02 9.40072944704056e-06 -19.7072931204571 7.72334770010361e-06 0 -9.85364693487844 + 250 0.025 5.05117500164935e-07 -19.7072952885901 5.72437821949831e-08 0 -9.85364764712939 + 300 0.03 2.15063977474981e-09 -19.707295295749 2.09970244523395e-12 0 -9.8536476478746 + 303 0.0303 1.43831710574092e-09 -19.7072952957498 1.70336397715489e-13 0 -9.85364764787493 +Loop time of 0.335897 on 1 procs for 303 steps with 1156 atoms -99.9% CPU use with 1 MPI tasks x no OpenMP threads +100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: - Stopping criterion = force tolerance + Stopping criterion = energy tolerance Energy initial, next-to-last, final = - -0.217230771393 -19.7059191162 -19.7059191162 + -0.109252321944 -9.85364764787 -9.85364764787 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 - Iterations, force evaluations = 347 347 + Iterations, force evaluations = 303 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.36166 | 0.36166 | 0.36166 | 0.0 | 84.54 +Pair | 0.28129 | 0.28129 | 0.28129 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.39 -Output | 0.02019 | 0.02019 | 0.02019 | 0.0 | 4.72 -Modify | 0.0024493 | 0.0024493 | 0.0024493 | 0.0 | 0.57 -Other | | 0.04184 | | | 9.78 +Comm | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.32 +Output | 0.017942 | 0.017942 | 0.017942 | 0.0 | 5.34 +Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.53 +Other | | 0.03382 | | | 10.07 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 index 2a5917663e..f2756d0f5e 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 +++ b/examples/SPIN/spinmin/log.19Nov19.spin.bfo_min_lbfgs.g++.4 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 1156 atoms - create_atoms CPU = 0.000618935 secs + create_atoms CPU = 0.000981808 secs # setting mass, mag. moments, and interactions for bcc iron @@ -97,9 +97,9 @@ Step Time v_magnorm v_emag v_tmag Temp TotEng 250 0.025 5.21141123128679e-08 -19.6975359469038 2.52554968535685e-09 0 -19.7059189333986 300 0.03 2.9845103782958e-09 -19.6975359475094 2.31782597655471e-11 0 -19.7059191124033 342 0.0342 1.0526549233076e-10 -19.6975359475123 3.65641352240487e-16 0 -19.7059191178145 -Loop time of 0.234594 on 4 procs for 342 steps with 1156 atoms +Loop time of 0.117672 on 4 procs for 342 steps with 1156 atoms -93.1% CPU use with 4 MPI tasks x no OpenMP threads +99.4% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -113,12 +113,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.097515 | 0.12325 | 0.15193 | 7.4 | 52.54 +Pair | 0.084558 | 0.086668 | 0.091471 | 1.0 | 73.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.038284 | 0.061142 | 0.081045 | 8.1 | 26.06 -Output | 0.008667 | 0.0086921 | 0.0087271 | 0.0 | 3.71 -Modify | 0.00063705 | 0.00084341 | 0.0010526 | 0.0 | 0.36 -Other | | 0.04067 | | | 17.34 +Comm | 0.0052197 | 0.010042 | 0.012191 | 2.8 | 8.53 +Output | 0.0050647 | 0.0050726 | 0.0050921 | 0.0 | 4.31 +Modify | 0.00052595 | 0.00053537 | 0.00055242 | 0.0 | 0.45 +Other | | 0.01535 | | | 13.05 Nlocal: 289 ave 289 max 289 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 index 637c624a7c..6df5959c0b 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 +++ b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.1 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.00061512 secs + create_atoms CPU = 0.000965834 secs # setting mass, mag. moments, and interactions for bcc iron @@ -76,25 +76,25 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 6.848 | 6.848 | 6.848 Mbytes Step Time v_magx v_magz v_magnorm v_tmag TotEng - 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.701465876910694 - 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -50.578744362023 - 200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -50.5787971409244 - 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -50.5788061208586 - 400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -50.5788161053511 - 500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -50.5788272748485 - 600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -50.5788397688161 - 700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -50.5788537427261 - 800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -50.5788693699026 - 900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -50.5788868434701 - 1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -50.5789063784909 -Loop time of 0.215249 on 1 procs for 1000 steps with 250 atoms + 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.354774619362398 + 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -25.2894057771132 + 200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -25.289435991418 + 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -25.2894449433165 + 400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -25.2894549277735 + 500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -25.2894660972709 + 600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -25.2894785912384 + 700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -25.2894925651485 + 800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -25.289508192325 + 900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -25.2895256658925 + 1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -25.2895452009133 +Loop time of 0.195254 on 1 procs for 1000 steps with 250 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -0.701465876911 -50.5789061722 -50.5789063785 + -0.354774619362 -25.2895449946 -25.2895452009 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 @@ -103,12 +103,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.19278 | 0.19278 | 0.19278 | 0.0 | 89.56 +Pair | 0.17668 | 0.17668 | 0.17668 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0062225 | 0.0062225 | 0.0062225 | 0.0 | 2.89 -Output | 0.0085046 | 0.0085046 | 0.0085046 | 0.0 | 3.95 -Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.80 -Other | | 0.006012 | | | 2.79 +Comm | 0.0052176 | 0.0052176 | 0.0052176 | 0.0 | 2.67 +Output | 0.0067751 | 0.0067751 | 0.0067751 | 0.0 | 3.47 +Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.71 +Other | | 0.005203 | | | 2.66 Nlocal: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 index 70f395ab08..b0cdd4f94a 100644 --- a/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 +++ b/examples/SPIN/spinmin/log.19Nov19.spin.iron_min.g++.4 @@ -17,7 +17,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms - create_atoms CPU = 0.000644922 secs + create_atoms CPU = 0.000759125 secs # setting mass, mag. moments, and interactions for bcc iron @@ -87,9 +87,9 @@ Step Time v_magx v_magz v_magnorm v_tmag TotEng 800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -50.5788693699014 900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -50.5788868434688 1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -50.5789063784897 -Loop time of 0.229203 on 4 procs for 1000 steps with 250 atoms +Loop time of 0.0845464 on 4 procs for 1000 steps with 250 atoms -85.9% CPU use with 4 MPI tasks x no OpenMP threads +99.8% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations @@ -103,12 +103,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.06774 | 0.080677 | 0.097769 | 4.4 | 35.20 +Pair | 0.043007 | 0.045307 | 0.04776 | 0.8 | 53.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.10574 | 0.11072 | 0.11498 | 1.0 | 48.31 -Output | 0.0061452 | 0.0061803 | 0.0062776 | 0.1 | 2.70 -Modify | 0.00074291 | 0.00096381 | 0.0014563 | 0.0 | 0.42 -Other | | 0.03066 | | | 13.38 +Comm | 0.026827 | 0.029139 | 0.031438 | 1.0 | 34.47 +Output | 0.0023198 | 0.0023302 | 0.0023572 | 0.0 | 2.76 +Modify | 0.00041103 | 0.0004673 | 0.00054026 | 0.0 | 0.55 +Other | | 0.007303 | | | 8.64 Nlocal: 62.5 ave 65 max 60 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py index a8639925f6..dd1c543bb3 100755 --- a/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py +++ b/examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py @@ -65,8 +65,6 @@ for t in range (0,N): # calc. average magnetization Sm = (S1+S2)*0.5 # calc. energy - # en = -hbar*(np.dot(S1,wf1)+np.dot(S2,wf2)) - en = -2.0*J0*(np.dot(S1,S2)) + en = -J0*(np.dot(S1,S2)) # print res. in ps for comparison with LAMMPS print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en) - # print(t*dt/1000.0,S1[0],S2[0],S1[1],S2[1],S1[2],S2[2],en) diff --git a/examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py b/examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py index 6c8afca569..bbc7c8f54e 100755 --- a/examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py +++ b/examples/SPIN/test_problems/validation_damped_exchange/plot_precession.py @@ -15,7 +15,7 @@ if len(argv) != 3: lammps_file = sys.argv[1] llg_file = sys.argv[2] -t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,e_lmp = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,5),unpack=True) +t_lmp,Sx_lmp,Sy_lmp,Sz_lmp,e_lmp = np.loadtxt(lammps_file,skiprows=0, usecols=(1,2,3,4,7),unpack=True) t_llg,Sx_llg,Sy_llg,Sz_llg,e_llg = np.loadtxt(llg_file,skiprows=0, usecols=(0,1,2,3,4),unpack=True) plt.figure() diff --git a/examples/SPIN/test_problems/validation_damped_exchange/run-bench-exchange.sh b/examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh similarity index 100% rename from examples/SPIN/test_problems/validation_damped_exchange/run-bench-exchange.sh rename to examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh diff --git a/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data b/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data deleted file mode 100644 index 013f813751..0000000000 --- a/examples/SPIN/test_problems/validation_damped_exchange/two_spins.data +++ /dev/null @@ -1,22 +0,0 @@ -LAMMPS data file via write_data, version 19 Sep 2019, timestep = 0 - -2 atoms -1 atom types - -0.0 6.0 xlo xhi -0.0 3.0 ylo yhi -0.0 3.0 zlo zhi - -Masses - -1 1 - -Atoms # spin - -1 1 2.0 0.0 0.0 0.0 1.0 0.0 0.0 0 0 0 -2 1 2.0 3.0 0.0 0.0 0.0 1.0 0.0 0 0 0 - -Velocities - -1 0.0 0.0 0.0 -2 0.0 0.0 0.0 diff --git a/examples/SPIN/test_problems/validation_damped_precession/run-bench-prec.sh b/examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh similarity index 100% rename from examples/SPIN/test_problems/validation_damped_precession/run-bench-prec.sh rename to examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh diff --git a/examples/SPIN/test_problems/validation_langevin_precession/run-bench-prec.sh b/examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh similarity index 100% rename from examples/SPIN/test_problems/validation_langevin_precession/run-bench-prec.sh rename to examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index ad1384ffd2..28c52bb39d 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -848,17 +848,16 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) { - - sp[nlocal][0] = utils::numeric(FLERR,values[0],true,lmp); - sp[nlocal][1] = utils::numeric(FLERR,values[1],true,lmp); - sp[nlocal][2] = utils::numeric(FLERR,values[2],true,lmp); + sp[nlocal][3] = utils::numeric(FLERR,values[0],true,lmp); + sp[nlocal][0] = utils::numeric(FLERR,values[1],true,lmp); + sp[nlocal][1] = utils::numeric(FLERR,values[2],true,lmp); + sp[nlocal][2] = utils::numeric(FLERR,values[3],true,lmp); double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + sp[nlocal][1]*sp[nlocal][1] + sp[nlocal][2]*sp[nlocal][2]); sp[nlocal][0] *= inorm; sp[nlocal][1] *= inorm; sp[nlocal][2] *= inorm; - sp[nlocal][3] = utils::numeric(FLERR,values[3],true,lmp); return 4; } diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp index 356f73a809..124522a9b9 100644 --- a/src/SPIN/pair_spin_dipole_long.cpp +++ b/src/SPIN/pair_spin_dipole_long.cpp @@ -296,7 +296,7 @@ void PairSpinDipoleLong::compute(int eflag, int vflag) if (rsq <= local_cut2) { evdwl -= spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]; - evdwl *= hbar; + evdwl *= 0.5*hbar; } } else evdwl = 0.0; From 65381d7a690d5c82c72eb9de575afea252f2f189 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 24 Nov 2019 18:11:35 -0700 Subject: [PATCH 061/151] Add new table_from_list extension --- doc/src/_ext/table_from_list.py | 56 +++++++++++++++++++++++++++++++++ doc/utils/sphinx-config/conf.py | 5 ++- 2 files changed, 60 insertions(+), 1 deletion(-) create mode 100644 doc/src/_ext/table_from_list.py diff --git a/doc/src/_ext/table_from_list.py b/doc/src/_ext/table_from_list.py new file mode 100644 index 0000000000..44c85fc378 --- /dev/null +++ b/doc/src/_ext/table_from_list.py @@ -0,0 +1,56 @@ +from docutils import nodes +from sphinx.util.docutils import SphinxDirective +from docutils.nodes import Element, Node +from typing import Any, Dict, List +from sphinx import addnodes +from sphinx.util import logging + +class TableFromList(SphinxDirective): + has_content = True + required_arguments = 0 + optional_arguments = 0 + final_argument_whitespace = False + option_spec = { + 'columns': int, + } + + def run(self) -> List[Node]: + ncolumns = self.options.get('columns', 2) + node = addnodes.compact_paragraph() + node.document = self.state.document + self.state.nested_parse(self.content, self.content_offset, node) + if len(node.children) != 1 or not isinstance(node.children[0], + nodes.bullet_list): + reporter = self.state.document.reporter + return [reporter.warning('.. table_from_list content is not a list', line=self.lineno)] + fulllist = node.children[0] + table = nodes.table() + tgroup = nodes.tgroup(cols=ncolumns) + table += tgroup + + for i in range(ncolumns): + tgroup += nodes.colspec(colwidth=1) + + tbody = nodes.tbody() + tgroup += tbody + current_row = nodes.row() + + for idx, cell in enumerate(fulllist.children): + if len(current_row.children) == ncolumns: + tbody += current_row + current_row = nodes.row() + entry = nodes.entry() + current_row += entry + if len(cell.children) > 0: + entry += cell.children[0] + + tbody += current_row + return [table] + +def setup(app): + app.add_directive("table_from_list", TableFromList) + return { + 'version': '0.1', + 'parallel_read_safe': True, + 'parallel_write_safe': True, + } diff --git a/doc/utils/sphinx-config/conf.py b/doc/utils/sphinx-config/conf.py index 70a96e1614..0b6dfcca2d 100644 --- a/doc/utils/sphinx-config/conf.py +++ b/doc/utils/sphinx-config/conf.py @@ -20,6 +20,7 @@ import os # add these directories to sys.path here. If the directory is relative to the # documentation root, use os.path.abspath to make it absolute, like shown here. #sys.path.insert(0, os.path.abspath('.')) +sys.path.append(os.path.join(os.path.dirname(__file__), '../../src/_ext')) # -- General configuration ------------------------------------------------ @@ -30,7 +31,9 @@ import os # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom # ones. extensions = [ - 'sphinx.ext.mathjax', 'sphinx.ext.imgmath' + 'sphinx.ext.mathjax', + 'sphinx.ext.imgmath', + 'table_from_list', ] # 2017-12-07: commented out, since this package is broken with Sphinx 16.x # yet we can no longer use Sphinx 15.x, since that breaks with From 2c33b5589df13ad6f6bf20413e009c72a197c97d Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 24 Nov 2019 18:12:24 -0700 Subject: [PATCH 062/151] Remove txt/Commands*.txt --- doc/txt/Commands.txt | 60 -------- doc/txt/Commands_all.txt | 139 ------------------ doc/txt/Commands_bond.txt | 148 ------------------- doc/txt/Commands_category.txt | 141 ------------------ doc/txt/Commands_compute.txt | 166 --------------------- doc/txt/Commands_fix.txt | 240 ------------------------------- doc/txt/Commands_kspace.txt | 37 ----- doc/txt/Commands_pair.txt | 253 --------------------------------- doc/txt/Commands_removed.txt | 66 --------- doc/txt/Commands_structure.txt | 95 ------------- 10 files changed, 1345 deletions(-) delete mode 100644 doc/txt/Commands.txt delete mode 100644 doc/txt/Commands_all.txt delete mode 100644 doc/txt/Commands_bond.txt delete mode 100644 doc/txt/Commands_category.txt delete mode 100644 doc/txt/Commands_compute.txt delete mode 100644 doc/txt/Commands_fix.txt delete mode 100644 doc/txt/Commands_kspace.txt delete mode 100644 doc/txt/Commands_pair.txt delete mode 100644 doc/txt/Commands_removed.txt delete mode 100644 doc/txt/Commands_structure.txt diff --git a/doc/txt/Commands.txt b/doc/txt/Commands.txt deleted file mode 100644 index bcbbe524a8..0000000000 --- a/doc/txt/Commands.txt +++ /dev/null @@ -1,60 +0,0 @@ -"Previous Section"_Run_head.html - "LAMMPS WWW Site"_lws - -"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next -Section"_Packages.html :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html#comm) - -:line - -Commands :h2 - -These pages describe how a LAMMPS input script is formatted and the -commands in it are used to define a LAMMPS simulation. - - - - - -"LAMMPS input scripts"_Commands_input.html -"Parsing rules for input scripts"_Commands_parse.html -"Input script structure"_Commands_structure.html -"Commands by category"_Commands_category.html :all(b) - -"General commands"_Commands_all.html -"Fix commands"_Commands_fix.html -"Compute commands"_Commands_compute.html -"Pair commands"_Commands_pair.html -"Bond, angle, dihedral, improper commands"_Commands_bond.html -"KSpace solvers"_Commands_kspace.html :all(b) - -"Removed commands and packages"_Commands_removed.html :all(b) - - - diff --git a/doc/txt/Commands_all.txt b/doc/txt/Commands_all.txt deleted file mode 100644 index ecd21e42e7..0000000000 --- a/doc/txt/Commands_all.txt +++ /dev/null @@ -1,139 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -"General commands"_Commands_all.html, -"Fix styles"_Commands_fix.html, -"Compute styles"_Commands_compute.html, -"Pair styles"_Commands_pair.html, -"Bond styles"_Commands_bond.html, -"Angle styles"_Commands_bond.html#angle, -"Dihedral styles"_Commands_bond.html#dihedral, -"Improper styles"_Commands_bond.html#improper, -"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c) - -General commands :h3 - -An alphabetic list of all general LAMMPS commands. - -"angle_coeff"_angle_coeff.html, -"angle_style"_angle_style.html, -"atom_modify"_atom_modify.html, -"atom_style"_atom_style.html, -"balance"_balance.html, -"bond_coeff"_bond_coeff.html, -"bond_style"_bond_style.html, -"bond_write"_bond_write.html, -"boundary"_boundary.html, -"box"_box.html, -"change_box"_change_box.html, -"clear"_clear.html, -"comm_modify"_comm_modify.html, -"comm_style"_comm_style.html, -"compute"_compute.html, -"compute_modify"_compute_modify.html, -"create_atoms"_create_atoms.html, -"create_bonds"_create_bonds.html, -"create_box"_create_box.html, -"delete_atoms"_delete_atoms.html, -"delete_bonds"_delete_bonds.html, -"dielectric"_dielectric.html, -"dihedral_coeff"_dihedral_coeff.html, -"dihedral_style"_dihedral_style.html, -"dimension"_dimension.html, -"displace_atoms"_displace_atoms.html, -"dump"_dump.html, -"dump adios"_dump_adios.html, -"dump image"_dump_image.html, -"dump movie"_dump_image.html, -"dump netcdf"_dump_netcdf.html, -"dump netcdf/mpiio"_dump_netcdf.html, -"dump vtk"_dump_vtk.html, -"dump_modify"_dump_modify.html, -"dynamical_matrix"_dynamical_matrix.html, -"echo"_echo.html, -"fix"_fix.html, -"fix_modify"_fix_modify.html, -"group"_group.html, -"group2ndx"_group2ndx.html, -"hyper"_hyper.html, -"if"_if.html, -"info"_info.html, -"improper_coeff"_improper_coeff.html, -"improper_style"_improper_style.html, -"include"_include.html, -"jump"_jump.html, -"kim_init"_kim_commands.html, -"kim_interactions"_kim_commands.html, -"kim_query"_kim_commands.html, -"kspace_modify"_kspace_modify.html, -"kspace_style"_kspace_style.html, -"label"_label.html, -"lattice"_lattice.html, -"log"_log.html, -"mass"_mass.html, -"message"_message.html, -"minimize"_minimize.html, -"min_modify"_min_modify.html, -"min_style"_min_style.html, -"min_style spin"_min_spin.html, -"molecule"_molecule.html, -"ndx2group"_group2ndx.html, -"neb"_neb.html, -"neb/spin"_neb_spin.html, -"neigh_modify"_neigh_modify.html, -"neighbor"_neighbor.html, -"newton"_newton.html, -"next"_next.html, -"package"_package.html, -"pair_coeff"_pair_coeff.html, -"pair_modify"_pair_modify.html, -"pair_style"_pair_style.html, -"pair_write"_pair_write.html, -"partition"_partition.html, -"prd"_prd.html, -"print"_print.html, -"processors"_processors.html, -"python"_python.html, -"quit"_quit.html, -"read_data"_read_data.html, -"read_dump"_read_dump.html, -"read_restart"_read_restart.html, -"region"_region.html, -"replicate"_replicate.html, -"rerun"_rerun.html, -"reset_ids"_reset_ids.html, -"reset_timestep"_reset_timestep.html, -"restart"_restart.html, -"run"_run.html, -"run_style"_run_style.html, -"server"_server.html, -"set"_set.html, -"shell"_shell.html, -"special_bonds"_special_bonds.html, -"suffix"_suffix.html, -"tad"_tad.html, -"temper"_temper.html, -"temper/grem"_temper_grem.html, -"temper/npt"_temper_npt.html, -"thermo"_thermo.html, -"thermo_modify"_thermo_modify.html, -"thermo_style"_thermo_style.html, -"third_order"_third_order.html, -"timer"_timer.html, -"timestep"_timestep.html, -"uncompute"_uncompute.html, -"undump"_undump.html, -"unfix"_unfix.html, -"units"_units.html, -"variable"_variable.html, -"velocity"_velocity.html, -"write_coeff"_write_coeff.html, -"write_data"_write_data.html, -"write_dump"_write_dump.html, -"write_restart"_write_restart.html :tb(c=6,ea=c) diff --git a/doc/txt/Commands_bond.txt b/doc/txt/Commands_bond.txt deleted file mode 100644 index aecbf4cca0..0000000000 --- a/doc/txt/Commands_bond.txt +++ /dev/null @@ -1,148 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -"General commands"_Commands_all.html, -"Fix styles"_Commands_fix.html, -"Compute styles"_Commands_compute.html, -"Pair styles"_Commands_pair.html, -"Bond styles"_Commands_bond.html#bond, -"Angle styles"_Commands_bond.html#angle, -"Dihedral styles"_Commands_bond.html#dihedral, -"Improper styles"_Commands_bond.html#improper, -"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c) - -Bond, angle, dihedral, and improper commands :h3 - -:line - -Bond_style potentials :h3,link(bond) - -All LAMMPS "bond_style"_bond_style.html commands. Some styles have -accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = -OPT. - -"none"_bond_none.html, -"zero"_bond_zero.html, -"hybrid"_bond_hybrid.html, -, -, -, -, -, -"class2 (ko)"_bond_class2.html, -"fene (iko)"_bond_fene.html, -"fene/expand (o)"_bond_fene_expand.html, -"gromos (o)"_bond_gromos.html, -"harmonic (iko)"_bond_harmonic.html, -"harmonic/shift (o)"_bond_harmonic_shift.html, -"harmonic/shift/cut (o)"_bond_harmonic_shift_cut.html, -"mm3"_bond_mm3.html, -"morse (o)"_bond_morse.html, -"nonlinear (o)"_bond_nonlinear.html, -"oxdna/fene"_bond_oxdna.html, -"oxdna2/fene"_bond_oxdna.html, -"quartic (o)"_bond_quartic.html, -"table (o)"_bond_table.html :tb(c=4,ea=c) - -:line - -Angle_style potentials :h3,link(angle) - -All LAMMPS "angle_style"_angle_style.html commands. Some styles have -accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = -OPT. - -"none"_angle_none.html, -"zero"_angle_zero.html, -"hybrid"_angle_hybrid.html, -, -, -, -, -, -"charmm (iko)"_angle_charmm.html, -"class2 (ko)"_angle_class2.html, -"class2/p6"_angle_class2.html, -"cosine (ko)"_angle_cosine.html, -"cosine/buck6d"_angle_cosine_buck6d.html, -"cosine/delta (o)"_angle_cosine_delta.html, -"cosine/periodic (o)"_angle_cosine_periodic.html, -"cosine/shift (o)"_angle_cosine_shift.html, -"cosine/shift/exp (o)"_angle_cosine_shift_exp.html, -"cosine/squared (o)"_angle_cosine_squared.html, -"cross"_angle_cross.html, -"dipole (o)"_angle_dipole.html, -"fourier (o)"_angle_fourier.html, -"fourier/simple (o)"_angle_fourier_simple.html, -"harmonic (iko)"_angle_harmonic.html, -"mm3"_angle_mm3.html, -"quartic (o)"_angle_quartic.html, -"sdk (o)"_angle_sdk.html, -"table (o)"_angle_table.html :tb(c=4,ea=c) - -:line - -Dihedral_style potentials :h3,link(dihedral) - -All LAMMPS "dihedral_style"_dihedral_style.html commands. Some styles -have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = -OPT. - -"none"_dihedral_none.html, -"zero"_dihedral_zero.html, -"hybrid"_dihedral_hybrid.html, -, -, -, -, -, -"charmm (iko)"_dihedral_charmm.html, -"charmmfsw"_dihedral_charmm.html, -"class2 (ko)"_dihedral_class2.html, -"cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html, -"fourier (io)"_dihedral_fourier.html, -"harmonic (iko)"_dihedral_harmonic.html, -"helix (o)"_dihedral_helix.html, -"multi/harmonic (o)"_dihedral_multi_harmonic.html, -"nharmonic (o)"_dihedral_nharmonic.html, -"opls (iko)"_dihedral_opls.html, -"quadratic (o)"_dihedral_quadratic.html, -"spherical"_dihedral_spherical.html, -"table (o)"_dihedral_table.html, -"table/cut"_dihedral_table_cut.html :tb(c=4,ea=c) - -:line - -Improper_style potentials :h3,link(improper) - -All LAMMPS "improper_style"_improper_style.html commands. Some styles -have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = -OPT. - -"none"_improper_none.html, -"zero"_improper_zero.html, -"hybrid"_improper_hybrid.html, -, -, -, -, -, -"class2 (ko)"_improper_class2.html, -"cossq (o)"_improper_cossq.html, -"cvff (io)"_improper_cvff.html, -"distance"_improper_distance.html, -"distharm"_improper_distharm.html, -"fourier (o)"_improper_fourier.html, -"harmonic (iko)"_improper_harmonic.html, -"inversion/harmonic"_improper_inversion_harmonic.html, -"ring (o)"_improper_ring.html, -"sqdistharm"_improper_sqdistharm.html, -"umbrella (o)"_improper_umbrella.html :tb(c=4,ea=c) diff --git a/doc/txt/Commands_category.txt b/doc/txt/Commands_category.txt deleted file mode 100644 index 14a328b227..0000000000 --- a/doc/txt/Commands_category.txt +++ /dev/null @@ -1,141 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -Commands by category :h3 - -This page lists most of the LAMMPS commands, grouped by category. The -"General commands"_Commands_all.html doc page lists all general commands -alphabetically. Style options for entries like fix, compute, pair etc. -have their own pages where they are listed alphabetically. - -Initialization: - -"newton"_newton.html, -"package"_package.html, -"processors"_processors.html, -"suffix"_suffix.html, -"units"_units.html :ul - -Setup simulation box: - -"boundary"_boundary.html, -"box"_box.html, -"change_box"_change_box.html, -"create_box"_create_box.html, -"dimension"_dimension.html, -"lattice"_lattice.html, -"region"_region.html :ul - -Setup atoms: - -"atom_modify"_atom_modify.html, -"atom_style"_atom_style.html, -"balance"_balance.html, -"create_atoms"_create_atoms.html, -"create_bonds"_create_bonds.html, -"delete_atoms"_delete_atoms.html, -"delete_bonds"_delete_bonds.html, -"displace_atoms"_displace_atoms.html, -"group"_group.html, -"mass"_mass.html, -"molecule"_molecule.html, -"read_data"_read_data.html, -"read_dump"_read_dump.html, -"read_restart"_read_restart.html, -"replicate"_replicate.html, -"set"_set.html, -"velocity"_velocity.html :ul - -Force fields: - -"angle_coeff"_angle_coeff.html, -"angle_style"_angle_style.html, -"bond_coeff"_bond_coeff.html, -"bond_style"_bond_style.html, -"bond_write"_bond_write.html, -"dielectric"_dielectric.html, -"dihedral_coeff"_dihedral_coeff.html, -"dihedral_style"_dihedral_style.html, -"improper_coeff"_improper_coeff.html, -"improper_style"_improper_style.html, -"kspace_modify"_kspace_modify.html, -"kspace_style"_kspace_style.html, -"pair_coeff"_pair_coeff.html, -"pair_modify"_pair_modify.html, -"pair_style"_pair_style.html, -"pair_write"_pair_write.html, -"special_bonds"_special_bonds.html :ul - -Settings: - -"comm_modify"_comm_modify.html, -"comm_style"_comm_style.html, -"info"_info.html, -"min_modify"_min_modify.html, -"min_style"_min_style.html, -"neigh_modify"_neigh_modify.html, -"neighbor"_neighbor.html, -"partition"_partition.html, -"reset_timestep"_reset_timestep.html, -"run_style"_run_style.html, -"timer"_timer.html, -"timestep"_timestep.html :ul - -Operations within timestepping (fixes) and diagnostics (computes): - -"compute"_compute.html, -"compute_modify"_compute_modify.html, -"fix"_fix.html, -"fix_modify"_fix_modify.html, -"uncompute"_uncompute.html, -"unfix"_unfix.html :ul - -Output: - -"dump image"_dump_image.html, -"dump movie"_dump_image.html, -"dump"_dump.html, -"dump_modify"_dump_modify.html, -"restart"_restart.html, -"thermo"_thermo.html, -"thermo_modify"_thermo_modify.html, -"thermo_style"_thermo_style.html, -"undump"_undump.html, -"write_coeff"_write_coeff.html, -"write_data"_write_data.html, -"write_dump"_write_dump.html, -"write_restart"_write_restart.html :ul - -Actions: - -"minimize"_minimize.html, -"neb"_neb.html, -"neb_spin"_neb_spin.html, -"prd"_prd.html, -"rerun"_rerun.html, -"run"_run.html, -"tad"_tad.html, -"temper"_temper.html :ul - -Input script control: - -"clear"_clear.html, -"echo"_echo.html, -"if"_if.html, -"include"_include.html, -"jump"_jump.html, -"label"_label.html, -"log"_log.html, -"next"_next.html, -"print"_print.html, -"python"_python.html, -"quit"_quit.html, -"shell"_shell.html, -"variable"_variable.html :ul - diff --git a/doc/txt/Commands_compute.txt b/doc/txt/Commands_compute.txt deleted file mode 100644 index caf627188b..0000000000 --- a/doc/txt/Commands_compute.txt +++ /dev/null @@ -1,166 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -"General commands"_Commands_all.html, -"Fix styles"_Commands_fix.html, -"Compute styles"_Commands_compute.html, -"Pair styles"_Commands_pair.html, -"Bond styles"_Commands_bond.html, -"Angle styles"_Commands_bond.html#angle, -"Dihedral styles"_Commands_bond.html#dihedral, -"Improper styles"_Commands_bond.html#improper, -"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c) - -Compute commands :h3 - -An alphabetic list of all LAMMPS "compute"_compute.html commands. -Some styles have accelerated versions. This is indicated by -additional letters in parenthesis: g = GPU, i = USER-INTEL, k = -KOKKOS, o = USER-OMP, t = OPT. - -"ackland/atom"_compute_ackland_atom.html, -"adf"_compute_adf.html, -"aggregate/atom"_compute_cluster_atom.html, -"angle"_compute_angle.html, -"angle/local"_compute_angle_local.html, -"angmom/chunk"_compute_angmom_chunk.html, -"basal/atom"_compute_basal_atom.html, -"body/local"_compute_body_local.html, -"bond"_compute_bond.html, -"bond/local"_compute_bond_local.html, -"centro/atom"_compute_centro_atom.html, -"centroid/stress/atom"_compute_stress_atom.html, -"chunk/atom"_compute_chunk_atom.html, -"chunk/spread/atom"_compute_chunk_spread_atom.html, -"cluster/atom"_compute_cluster_atom.html, -"cna/atom"_compute_cna_atom.html, -"cnp/atom"_compute_cnp_atom.html, -"com"_compute_com.html, -"com/chunk"_compute_com_chunk.html, -"contact/atom"_compute_contact_atom.html, -"coord/atom"_compute_coord_atom.html, -"damage/atom"_compute_damage_atom.html, -"dihedral"_compute_dihedral.html, -"dihedral/local"_compute_dihedral_local.html, -"dilatation/atom"_compute_dilatation_atom.html, -"dipole/chunk"_compute_dipole_chunk.html, -"displace/atom"_compute_displace_atom.html, -"dpd"_compute_dpd.html, -"dpd/atom"_compute_dpd_atom.html, -"edpd/temp/atom"_compute_edpd_temp_atom.html, -"entropy/atom"_compute_entropy_atom.html, -"erotate/asphere"_compute_erotate_asphere.html, -"erotate/rigid"_compute_erotate_rigid.html, -"erotate/sphere"_compute_erotate_sphere.html, -"erotate/sphere/atom"_compute_erotate_sphere_atom.html, -"event/displace"_compute_event_displace.html, -"fep"_compute_fep.html, -"force/tally"_compute_tally.html, -"fragment/atom"_compute_cluster_atom.html, -"global/atom"_compute_global_atom.html, -"group/group"_compute_group_group.html, -"gyration"_compute_gyration.html, -"gyration/chunk"_compute_gyration_chunk.html, -"gyration/shape"_compute_gyration_shape.html, -"gyration/shape/chunk"_compute_gyration_shape_chunk.html, -"heat/flux"_compute_heat_flux.html, -"heat/flux/tally"_compute_tally.html, -"hexorder/atom"_compute_hexorder_atom.html, -"hma"_compute_hma.html, -"improper"_compute_improper.html, -"improper/local"_compute_improper_local.html, -"inertia/chunk"_compute_inertia_chunk.html, -"ke"_compute_ke.html, -"ke/atom"_compute_ke_atom.html, -"ke/atom/eff"_compute_ke_atom_eff.html, -"ke/eff"_compute_ke_eff.html, -"ke/rigid"_compute_ke_rigid.html, -"meso/e/atom"_compute_meso_e_atom.html, -"meso/rho/atom"_compute_meso_rho_atom.html, -"meso/t/atom"_compute_meso_t_atom.html, -"momentum"_compute_momentum.html, -"msd"_compute_msd.html, -"msd/chunk"_compute_msd_chunk.html, -"msd/nongauss"_compute_msd_nongauss.html, -"omega/chunk"_compute_omega_chunk.html, -"orientorder/atom"_compute_orientorder_atom.html, -"pair"_compute_pair.html, -"pair/local"_compute_pair_local.html, -"pe"_compute_pe.html, -"pe/atom"_compute_pe_atom.html, -"pe/mol/tally"_compute_tally.html, -"pe/tally"_compute_tally.html, -"plasticity/atom"_compute_plasticity_atom.html, -"pressure"_compute_pressure.html, -"pressure/cylinder"_compute_pressure_cylinder.html, -"pressure/uef"_compute_pressure_uef.html, -"property/atom"_compute_property_atom.html, -"property/chunk"_compute_property_chunk.html, -"property/local"_compute_property_local.html, -"ptm/atom"_compute_ptm_atom.html, -"rdf"_compute_rdf.html, -"reduce"_compute_reduce.html, -"reduce/chunk"_compute_reduce_chunk.html, -"reduce/region"_compute_reduce.html, -"rigid/local"_compute_rigid_local.html, -"saed"_compute_saed.html, -"slice"_compute_slice.html, -"smd/contact/radius"_compute_smd_contact_radius.html, -"smd/damage"_compute_smd_damage.html, -"smd/hourglass/error"_compute_smd_hourglass_error.html, -"smd/internal/energy"_compute_smd_internal_energy.html, -"smd/plastic/strain"_compute_smd_plastic_strain.html, -"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html, -"smd/rho"_compute_smd_rho.html, -"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html, -"smd/tlsph/dt"_compute_smd_tlsph_dt.html, -"smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html, -"smd/tlsph/shape"_compute_smd_tlsph_shape.html, -"smd/tlsph/strain"_compute_smd_tlsph_strain.html, -"smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html, -"smd/tlsph/stress"_compute_smd_tlsph_stress.html, -"smd/triangle/vertices"_compute_smd_triangle_vertices.html, -"smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html, -"smd/ulsph/strain"_compute_smd_ulsph_strain.html, -"smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html, -"smd/ulsph/stress"_compute_smd_ulsph_stress.html, -"smd/vol"_compute_smd_vol.html, -"sna/atom"_compute_sna_atom.html, -"snad/atom"_compute_sna_atom.html, -"snav/atom"_compute_sna_atom.html, -"spin"_compute_spin.html, -"stress/atom"_compute_stress_atom.html, -"stress/mop"_compute_stress_mop.html, -"stress/mop/profile"_compute_stress_mop.html, -"stress/tally"_compute_tally.html, -"tdpd/cc/atom"_compute_tdpd_cc_atom.html, -"temp (k)"_compute_temp.html, -"temp/asphere"_compute_temp_asphere.html, -"temp/body"_compute_temp_body.html, -"temp/chunk"_compute_temp_chunk.html, -"temp/com"_compute_temp_com.html, -"temp/cs"_compute_temp_cs.html, -"temp/deform"_compute_temp_deform.html, -"temp/deform/eff"_compute_temp_deform_eff.html, -"temp/drude"_compute_temp_drude.html, -"temp/eff"_compute_temp_eff.html, -"temp/partial"_compute_temp_partial.html, -"temp/profile"_compute_temp_profile.html, -"temp/ramp"_compute_temp_ramp.html, -"temp/region"_compute_temp_region.html, -"temp/region/eff"_compute_temp_region_eff.html, -"temp/rotate"_compute_temp_rotate.html, -"temp/sphere"_compute_temp_sphere.html, -"temp/uef"_compute_temp_uef.html, -"ti"_compute_ti.html, -"torque/chunk"_compute_torque_chunk.html, -"vacf"_compute_vacf.html, -"vcm/chunk"_compute_vcm_chunk.html, -"voronoi/atom"_compute_voronoi_atom.html, -"xrd"_compute_xrd.html :tb(c=6,ea=c) diff --git a/doc/txt/Commands_fix.txt b/doc/txt/Commands_fix.txt deleted file mode 100644 index cfd2bcf2ef..0000000000 --- a/doc/txt/Commands_fix.txt +++ /dev/null @@ -1,240 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -"General commands"_Commands_all.html, -"Fix styles"_Commands_fix.html, -"Compute styles"_Commands_compute.html, -"Pair styles"_Commands_pair.html, -"Bond styles"_Commands_bond.html, -"Angle styles"_Commands_bond.html#angle, -"Dihedral styles"_Commands_bond.html#dihedral, -"Improper styles"_Commands_bond.html#improper, -"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c) - -Fix commands :h3 - -An alphabetic list of all LAMMPS "fix"_fix.html commands. Some styles -have accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = -OPT. - -"adapt"_fix_adapt.html, -"adapt/fep"_fix_adapt_fep.html, -"addforce"_fix_addforce.html, -"addtorque"_fix_addtorque.html, -"append/atoms"_fix_append_atoms.html, -"atc"_fix_atc.html, -"atom/swap"_fix_atom_swap.html, -"ave/atom"_fix_ave_atom.html, -"ave/chunk"_fix_ave_chunk.html, -"ave/correlate"_fix_ave_correlate.html, -"ave/correlate/long"_fix_ave_correlate_long.html, -"ave/histo"_fix_ave_histo.html, -"ave/histo/weight"_fix_ave_histo.html, -"ave/time"_fix_ave_time.html, -"aveforce"_fix_aveforce.html, -"balance"_fix_balance.html, -"bocs"_fix_bocs.html, -"bond/break"_fix_bond_break.html, -"bond/create"_fix_bond_create.html, -"bond/react"_fix_bond_react.html, -"bond/swap"_fix_bond_swap.html, -"box/relax"_fix_box_relax.html, -"client/md"_fix_client_md.html, -"cmap"_fix_cmap.html, -"colvars"_fix_colvars.html, -"controller"_fix_controller.html, -"deform (k)"_fix_deform.html, -"deposit"_fix_deposit.html, -"dpd/energy (k)"_fix_dpd_energy.html, -"drag"_fix_drag.html, -"drude"_fix_drude.html, -"drude/transform/direct"_fix_drude_transform.html, -"drude/transform/inverse"_fix_drude_transform.html, -"dt/reset"_fix_dt_reset.html, -"edpd/source"_fix_dpd_source.html, -"efield"_fix_efield.html, -"ehex"_fix_ehex.html, -"electron/stopping"_fix_electron_stopping.html, -"enforce2d (k)"_fix_enforce2d.html, -"eos/cv"_fix_eos_cv.html, -"eos/table"_fix_eos_table.html, -"eos/table/rx (k)"_fix_eos_table_rx.html, -"evaporate"_fix_evaporate.html, -"external"_fix_external.html, -"ffl"_fix_ffl.html, -"filter/corotate"_fix_filter_corotate.html, -"flow/gauss"_fix_flow_gauss.html, -"freeze (k)"_fix_freeze.html, -"gcmc"_fix_gcmc.html, -"gld"_fix_gld.html, -"gle"_fix_gle.html, -"gravity (ko)"_fix_gravity.html, -"grem"_fix_grem.html, -"halt"_fix_halt.html, -"heat"_fix_heat.html, -"hyper/global"_fix_hyper_global.html, -"hyper/local"_fix_hyper_local.html, -"imd"_fix_imd.html, -"indent"_fix_indent.html, -"ipi"_fix_ipi.html, -"langevin (k)"_fix_langevin.html, -"langevin/drude"_fix_langevin_drude.html, -"langevin/eff"_fix_langevin_eff.html, -"langevin/spin"_fix_langevin_spin.html, -"latte"_fix_latte.html, -"lb/fluid"_fix_lb_fluid.html, -"lb/momentum"_fix_lb_momentum.html, -"lb/pc"_fix_lb_pc.html, -"lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html, -"lb/viscous"_fix_lb_viscous.html, -"lineforce"_fix_lineforce.html, -"manifoldforce"_fix_manifoldforce.html, -"meso"_fix_meso.html, -"meso/move"_fix_meso_move.html, -"meso/stationary"_fix_meso_stationary.html, -"momentum (k)"_fix_momentum.html, -"move"_fix_move.html, -"mscg"_fix_mscg.html, -"msst"_fix_msst.html, -"mvv/dpd"_fix_mvv_dpd.html, -"mvv/edpd"_fix_mvv_dpd.html, -"mvv/tdpd"_fix_mvv_dpd.html, -"neb"_fix_neb.html, -"neb_spin"_fix_neb_spin.html, -"nph (ko)"_fix_nh.html, -"nph/asphere (o)"_fix_nph_asphere.html, -"nph/body"_fix_nph_body.html, -"nph/eff"_fix_nh_eff.html, -"nph/sphere (o)"_fix_nph_sphere.html, -"nphug (o)"_fix_nphug.html, -"npt (iko)"_fix_nh.html, -"npt/asphere (o)"_fix_npt_asphere.html, -"npt/body"_fix_npt_body.html, -"npt/eff"_fix_nh_eff.html, -"npt/sphere (o)"_fix_npt_sphere.html, -"npt/uef"_fix_nh_uef.html, -"nve (iko)"_fix_nve.html, -"nve/asphere (i)"_fix_nve_asphere.html, -"nve/asphere/noforce"_fix_nve_asphere_noforce.html, -"nve/awpmd"_fix_nve_awpmd.html, -"nve/body"_fix_nve_body.html, -"nve/dot"_fix_nve_dot.html, -"nve/dotc/langevin"_fix_nve_dotc_langevin.html, -"nve/eff"_fix_nve_eff.html, -"nve/limit"_fix_nve_limit.html, -"nve/line"_fix_nve_line.html, -"nve/manifold/rattle"_fix_nve_manifold_rattle.html, -"nve/noforce"_fix_nve_noforce.html, -"nve/sphere (ko)"_fix_nve_sphere.html, -"nve/spin"_fix_nve_spin.html, -"nve/tri"_fix_nve_tri.html, -"nvk"_fix_nvk.html, -"nvt (iko)"_fix_nh.html, -"nvt/asphere (o)"_fix_nvt_asphere.html, -"nvt/body"_fix_nvt_body.html, -"nvt/eff"_fix_nh_eff.html, -"nvt/manifold/rattle"_fix_nvt_manifold_rattle.html, -"nvt/sllod (io)"_fix_nvt_sllod.html, -"nvt/sllod/eff"_fix_nvt_sllod_eff.html, -"nvt/sphere (o)"_fix_nvt_sphere.html, -"nvt/uef"_fix_nh_uef.html, -"oneway"_fix_oneway.html, -"orient/bcc"_fix_orient.html, -"orient/fcc"_fix_orient.html, -"phonon"_fix_phonon.html, -"pimd"_fix_pimd.html, -"planeforce"_fix_planeforce.html, -"plumed"_fix_plumed.html, -"poems"_fix_poems.html, -"pour"_fix_pour.html, -"precession/spin"_fix_precession_spin.html, -"press/berendsen"_fix_press_berendsen.html, -"print"_fix_print.html, -"property/atom (k)"_fix_property_atom.html, -"python/invoke"_fix_python_invoke.html, -"python/move"_fix_python_move.html, -"qbmsst"_fix_qbmsst.html, -"qeq/comb (o)"_fix_qeq_comb.html, -"qeq/dynamic"_fix_qeq.html, -"qeq/fire"_fix_qeq.html, -"qeq/point"_fix_qeq.html, -"qeq/reax (ko)"_fix_qeq_reax.html, -"qeq/shielded"_fix_qeq.html, -"qeq/slater"_fix_qeq.html, -"qmmm"_fix_qmmm.html, -"qtb"_fix_qtb.html, -"rattle"_fix_shake.html, -"reax/c/bonds (k)"_fix_reaxc_bonds.html, -"reax/c/species (k)"_fix_reaxc_species.html, -"recenter"_fix_recenter.html, -"restrain"_fix_restrain.html, -"rhok"_fix_rhok.html, -"rigid (o)"_fix_rigid.html, -"rigid/meso"_fix_rigid_meso.html, -"rigid/nph (o)"_fix_rigid.html, -"rigid/nph/small"_fix_rigid.html, -"rigid/npt (o)"_fix_rigid.html, -"rigid/npt/small"_fix_rigid.html, -"rigid/nve (o)"_fix_rigid.html, -"rigid/nve/small"_fix_rigid.html, -"rigid/nvt (o)"_fix_rigid.html, -"rigid/nvt/small"_fix_rigid.html, -"rigid/small (o)"_fix_rigid.html, -"rx (k)"_fix_rx.html, -"saed/vtk"_fix_saed_vtk.html, -"setforce (k)"_fix_setforce.html, -"shake"_fix_shake.html, -"shardlow (k)"_fix_shardlow.html, -"smd"_fix_smd.html, -"smd/adjust_dt"_fix_smd_adjust_dt.html, -"smd/integrate_tlsph"_fix_smd_integrate_tlsph.html, -"smd/integrate_ulsph"_fix_smd_integrate_ulsph.html, -"smd/move_tri_surf"_fix_smd_move_triangulated_surface.html, -"smd/setvel"_fix_smd_setvel.html, -"smd/wall_surface"_fix_smd_wall_surface.html, -"spring"_fix_spring.html, -"spring/chunk"_fix_spring_chunk.html, -"spring/rg"_fix_spring_rg.html, -"spring/self"_fix_spring_self.html, -"srd"_fix_srd.html, -"store/force"_fix_store_force.html, -"store/state"_fix_store_state.html, -"tdpd/source"_fix_dpd_source.html, -"temp/berendsen"_fix_temp_berendsen.html, -"temp/csld"_fix_temp_csvr.html, -"temp/csvr"_fix_temp_csvr.html, -"temp/rescale"_fix_temp_rescale.html, -"temp/rescale/eff"_fix_temp_rescale_eff.html, -"tfmc"_fix_tfmc.html, -"thermal/conductivity"_fix_thermal_conductivity.html, -"ti/spring"_fix_ti_spring.html, -"tmd"_fix_tmd.html, -"ttm"_fix_ttm.html, -"ttm/mod"_fix_ttm.html, -"tune/kspace"_fix_tune_kspace.html, -"vector"_fix_vector.html, -"viscosity"_fix_viscosity.html, -"viscous"_fix_viscous.html, -"wall/body/polygon"_fix_wall_body_polygon.html, -"wall/body/polyhedron"_fix_wall_body_polyhedron.html, -"wall/colloid"_fix_wall.html, -"wall/ees"_fix_wall_ees.html, -"wall/gran"_fix_wall_gran.html, -"wall/gran/region"_fix_wall_gran_region.html, -"wall/harmonic"_fix_wall.html, -"wall/lj1043"_fix_wall.html, -"wall/lj126"_fix_wall.html, -"wall/lj93 (k)"_fix_wall.html, -"wall/morse"_fix_wall.html, -"wall/piston"_fix_wall_piston.html, -"wall/reflect (k)"_fix_wall_reflect.html, -"wall/region"_fix_wall_region.html, -"wall/region/ees"_fix_wall_ees.html, -"wall/srd"_fix_wall_srd.html :tb(c=6,ea=c) diff --git a/doc/txt/Commands_kspace.txt b/doc/txt/Commands_kspace.txt deleted file mode 100644 index 02b41b9d67..0000000000 --- a/doc/txt/Commands_kspace.txt +++ /dev/null @@ -1,37 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands.html) - -:line - -"General commands"_Commands_all.html, -"Fix styles"_Commands_fix.html, -"Compute styles"_Commands_compute.html, -"Pair styles"_Commands_pair.html, -"Bond styles"_Commands_bond.html, -"Angle styles"_Commands_bond.html#angle, -"Dihedral styles"_Commands_bond.html#dihedral, -"Improper styles"_Commands_bond.html#improper, -"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c) - -KSpace solvers :h3 - -All LAMMPS "kspace_style"_kspace_style.html solvers. Some styles have -accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = -OPT. - -"ewald (o)"_kspace_style.html, -"ewald/disp"_kspace_style.html, -"msm (o)"_kspace_style.html, -"msm/cg (o)"_kspace_style.html, -"pppm (gok)"_kspace_style.html, -"pppm/cg (o)"_kspace_style.html, -"pppm/disp (i)"_kspace_style.html, -"pppm/disp/tip4p"_kspace_style.html, -"pppm/stagger"_kspace_style.html, -"pppm/tip4p (o)"_kspace_style.html, -"scafacos"_kspace_style.html :tb(c=4,ea=c) diff --git a/doc/txt/Commands_pair.txt b/doc/txt/Commands_pair.txt deleted file mode 100644 index e6ebd21987..0000000000 --- a/doc/txt/Commands_pair.txt +++ /dev/null @@ -1,253 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -"General commands"_Commands_all.html, -"Fix styles"_Commands_fix.html, -"Compute styles"_Commands_compute.html, -"Pair styles"_Commands_pair.html, -"Bond styles"_Commands_bond.html, -"Angle styles"_Commands_bond.html#angle, -"Dihedral styles"_Commands_bond.html#dihedral, -"Improper styles"_Commands_bond.html#improper, -"KSpace styles"_Commands_kspace.html :tb(c=3,ea=c) - -Pair_style potentials :h3 - -All LAMMPS "pair_style"_pair_style.html commands. Some styles have -accelerated versions. This is indicated by additional letters in -parenthesis: g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = -OPT. - -"none"_pair_none.html, -"zero"_pair_zero.html, -"hybrid (k)"_pair_hybrid.html, -"hybrid/overlay (k)"_pair_hybrid.html, -, -, -, -, -"adp (o)"_pair_adp.html, -"agni (o)"_pair_agni.html, -"airebo (io)"_pair_airebo.html, -"airebo/morse (io)"_pair_airebo.html, -"atm"_pair_atm.html, -"awpmd/cut"_pair_awpmd.html, -"beck (go)"_pair_beck.html, -"body/nparticle"_pair_body_nparticle.html, -"body/rounded/polygon"_pair_body_rounded_polygon.html, -"body/rounded/polyhedron"_pair_body_rounded_polyhedron.html, -"bop"_pair_bop.html, -"born (go)"_pair_born.html, -"born/coul/dsf"_pair_born.html, -"born/coul/dsf/cs"_pair_cs.html, -"born/coul/long (go)"_pair_born.html, -"born/coul/long/cs (g)"_pair_cs.html, -"born/coul/msm (o)"_pair_born.html, -"born/coul/wolf (go)"_pair_born.html, -"born/coul/wolf/cs (g)"_pair_cs.html, -"brownian (o)"_pair_brownian.html, -"brownian/poly (o)"_pair_brownian.html, -"buck (giko)"_pair_buck.html, -"buck/coul/cut (giko)"_pair_buck.html, -"buck/coul/long (giko)"_pair_buck.html, -"buck/coul/long/cs"_pair_cs.html, -"buck/coul/msm (o)"_pair_buck.html, -"buck/long/coul/long (o)"_pair_buck_long.html, -"buck/mdf"_pair_mdf.html, -"buck6d/coul/gauss/dsf"_pair_buck6d_coul_gauss.html, -"buck6d/coul/gauss/long"_pair_buck6d_coul_gauss.html, -"colloid (go)"_pair_colloid.html, -"comb (o)"_pair_comb.html, -"comb3"_pair_comb.html, -"cosine/squared"_pair_cosine_squared.html, -"coul/cut (gko)"_pair_coul.html, -"coul/cut/soft (o)"_pair_fep_soft.html, -"coul/debye (gko)"_pair_coul.html, -"coul/diel (o)"_pair_coul_diel.html, -"coul/dsf (gko)"_pair_coul.html, -"coul/long (gko)"_pair_coul.html, -"coul/long/cs (g)"_pair_cs.html, -"coul/long/soft (o)"_pair_fep_soft.html, -"coul/msm (o)"_pair_coul.html, -"coul/shield"_pair_coul_shield.html, -"coul/streitz"_pair_coul.html, -"coul/wolf (ko)"_pair_coul.html, -"coul/wolf/cs"_pair_cs.html, -"dpd (gio)"_pair_dpd.html, -"dpd/fdt"_pair_dpd_fdt.html, -"dpd/fdt/energy (k)"_pair_dpd_fdt.html, -"dpd/tstat (go)"_pair_dpd.html, -"dsmc"_pair_dsmc.html, -"e3b"_pair_e3b.html, -"drip"_pair_drip.html, -"eam (gikot)"_pair_eam.html, -"eam/alloy (gikot)"_pair_eam.html, -"eam/cd (o)"_pair_eam.html, -"eam/cd/old (o)"_pair_eam.html, -"eam/fs (gikot)"_pair_eam.html, -"edip (o)"_pair_edip.html, -"edip/multi"_pair_edip.html, -"edpd"_pair_meso.html, -"eff/cut"_pair_eff.html, -"eim (o)"_pair_eim.html, -"exp6/rx (k)"_pair_exp6_rx.html, -"extep"_pair_extep.html, -"gauss (go)"_pair_gauss.html, -"gauss/cut (o)"_pair_gauss.html, -"gayberne (gio)"_pair_gayberne.html, -"gran/hertz/history (o)"_pair_gran.html, -"gran/hooke (o)"_pair_gran.html, -"gran/hooke/history (ko)"_pair_gran.html, -"granular"_pair_granular.html, -"gw"_pair_gw.html, -"gw/zbl"_pair_gw.html, -"hbond/dreiding/lj (o)"_pair_hbond_dreiding.html, -"hbond/dreiding/morse (o)"_pair_hbond_dreiding.html, -"ilp/graphene/hbn"_pair_ilp_graphene_hbn.html, -"kim"_pair_kim.html, -"kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html, -"kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, -"lcbop"_pair_lcbop.html, -"lebedeva/z"_pair_lebedeva_z.html, -"lennard/mdf"_pair_mdf.html, -"line/lj"_pair_line_lj.html, -"list"_pair_list.html, -"lj/charmm/coul/charmm (iko)"_pair_charmm.html, -"lj/charmm/coul/charmm/implicit (ko)"_pair_charmm.html, -"lj/charmm/coul/long (gikot)"_pair_charmm.html, -"lj/charmm/coul/long/soft (o)"_pair_fep_soft.html, -"lj/charmm/coul/msm (o)"_pair_charmm.html, -"lj/charmmfsw/coul/charmmfsh"_pair_charmm.html, -"lj/charmmfsw/coul/long"_pair_charmm.html, -"lj/class2 (gko)"_pair_class2.html, -"lj/class2/coul/cut (ko)"_pair_class2.html, -"lj/class2/coul/cut/soft"_pair_fep_soft.html, -"lj/class2/coul/long (gko)"_pair_class2.html, -"lj/class2/coul/long/soft"_pair_fep_soft.html, -"lj/class2/soft"_pair_fep_soft.html, -"lj/cubic (go)"_pair_lj_cubic.html, -"lj/cut 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-"multi/lucy/rx (k)"_pair_multi_lucy_rx.html, -"nb3b/harmonic"_pair_nb3b_harmonic.html, -"nm/cut (o)"_pair_nm.html, -"nm/cut/coul/cut (o)"_pair_nm.html, -"nm/cut/coul/long (o)"_pair_nm.html, -"oxdna/coaxstk"_pair_oxdna.html, -"oxdna/excv"_pair_oxdna.html, -"oxdna/hbond"_pair_oxdna.html, -"oxdna/stk"_pair_oxdna.html, -"oxdna/xstk"_pair_oxdna.html, -"oxdna2/coaxstk"_pair_oxdna2.html, -"oxdna2/dh"_pair_oxdna2.html, -"oxdna2/excv"_pair_oxdna2.html, -"oxdna2/hbond"_pair_oxdna2.html, -"oxdna2/stk"_pair_oxdna2.html, -"oxdna2/xstk"_pair_oxdna2.html, -"peri/eps"_pair_peri.html, -"peri/lps (o)"_pair_peri.html, -"peri/pmb (o)"_pair_peri.html, -"peri/ves"_pair_peri.html, -"polymorphic"_pair_polymorphic.html, -"python"_pair_python.html, -"quip"_pair_quip.html, -"reax/c (ko)"_pair_reaxc.html, -"rebo (io)"_pair_airebo.html, -"resquared (go)"_pair_resquared.html, -"sdpd/taitwater/isothermal"_pair_sdpd_taitwater_isothermal.html, -"smd/hertz"_pair_smd_hertz.html, -"smd/tlsph"_pair_smd_tlsph.html, -"smd/tri_surface"_pair_smd_triangulated_surface.html, -"smd/ulsph"_pair_smd_ulsph.html, -"smtbq"_pair_smtbq.html, -"snap (k)"_pair_snap.html, -"snap (k)"_pair_snap.html, -"soft (go)"_pair_soft.html, -"sph/heatconduction"_pair_sph_heatconduction.html, -"sph/idealgas"_pair_sph_idealgas.html, -"sph/lj"_pair_sph_lj.html, -"sph/rhosum"_pair_sph_rhosum.html, -"sph/taitwater"_pair_sph_taitwater.html, -"sph/taitwater/morris"_pair_sph_taitwater_morris.html, -"spin/dipole/cut"_pair_spin_dipole.html, -"spin/dipole/long"_pair_spin_dipole.html, -"spin/dmi"_pair_spin_dmi.html, -"spin/exchange"_pair_spin_exchange.html, -"spin/magelec"_pair_spin_magelec.html, -"spin/neel"_pair_spin_neel.html, -"srp"_pair_srp.html, -"sw (giko)"_pair_sw.html, -"table (gko)"_pair_table.html, -"table/rx (k)"_pair_table_rx.html, -"tdpd"_pair_meso.html, -"tersoff (giko)"_pair_tersoff.html, -"tersoff/mod (gko)"_pair_tersoff_mod.html, -"tersoff/mod/c (o)"_pair_tersoff_mod.html, -"tersoff/table (o)"_pair_tersoff.html, -"tersoff/zbl (gko)"_pair_tersoff_zbl.html, -"thole"_pair_thole.html, -"tip4p/cut (o)"_pair_coul.html, -"tip4p/long (o)"_pair_coul.html, -"tip4p/long/soft (o)"_pair_fep_soft.html, -"tri/lj"_pair_tri_lj.html, -"ufm (got)"_pair_ufm.html, -"vashishta (gko)"_pair_vashishta.html, -"vashishta/table (o)"_pair_vashishta.html, -"yukawa (gko)"_pair_yukawa.html, -"yukawa/colloid (go)"_pair_yukawa_colloid.html, -"zbl (gko)"_pair_zbl.html :tb(c=4,ea=c) diff --git a/doc/txt/Commands_removed.txt b/doc/txt/Commands_removed.txt deleted file mode 100644 index 1eee6e45e0..0000000000 --- a/doc/txt/Commands_removed.txt +++ /dev/null @@ -1,66 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands.html) - -:line - -Removed commands and packages :h3 - -This page lists LAMMPS commands and packages that have been removed from -the distribution and provides suggestions for alternatives or replacements. -LAMMPS has special dummy styles implemented, that will stop LAMMPS and -print a suitable error message in most cases, when a style/command is used -that has been removed. - -Fix ave/spatial and fix ave/spatial/sphere :h4 - -The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS -since they were superseded by the more general and extensible "chunk -infrastructure". Here the system is partitioned in one of many possible -ways through the "compute chunk/atom"_compute_chunk_atom.html command -and then averaging is done using "fix ave/chunk"_fix_ave_chunk.html. -Please refer to the "chunk HOWTO"_Howto_chunk.html section for an overview. - -MEAM package :h4 - -The MEAM package has been removed since it was superseded by the -"USER-MEAMC package"_Package_details.html#PKG-USER-MEAMC. The code in -the USER-MEAMC package is a translation of the Fortran code of MEAM into C++, -which removes several restrictions (e.g. there can be multiple instances -in hybrid pair styles) and allows for some optimizations leading -to better performance. The new pair style "meam/c"_pair_meamc.html has -the exact same syntax as the old "meam" pair style and thus pair style -"meam"_pair_meamc.html is an alias to the new style and backward -compatibility of old inputs is preserved. - -REAX package :h4 - -The REAX package has been removed since it was superseded by the -"USER-REAXC package"_Package_details.html#PKG-USER-REAXC. The USER-REAXC -package has been tested to yield equivalent results to the REAX package, -offers better performance, supports OpenMP multi-threading via USER-OMP, -and GPU and threading parallelization through KOKKOS. The new pair styles -are not syntax compatible with the removed reax pair style, so input -files will have to be adapted. - -USER-CUDA package :h4 - -The USER-CUDA package had been removed, since it had been unmaintained -for a long time and had known bugs and problems. Significant parts of -the design were transferred to the -"KOKKOS package"_Package_details.html#PKG-KOKKOS, which has similar -performance characteristics on Nvidia GPUs. Both, the KOKKOS -and the "GPU package"_Package_details.html#PKG-GPU are maintained -and allow running LAMMPS with GPU acceleration. - -restart2data tool :h4 - -The functionality of the restart2data tool has been folded into the -LAMMPS executable directly instead of having a separate tool. A -combination of the commands "read_restart"_read_restart.html and -"write_data"_write_data.html can be used to the same effect. For added -convenience this conversion can also be triggered by "command line -flags"_Run_options.html diff --git a/doc/txt/Commands_structure.txt b/doc/txt/Commands_structure.txt deleted file mode 100644 index b5d2c7b07b..0000000000 --- a/doc/txt/Commands_structure.txt +++ /dev/null @@ -1,95 +0,0 @@ -"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS -Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -Input script structure :h3 - -This page describes the structure of a typical LAMMPS input script. -The examples directory in the LAMMPS distribution contains many sample -input scripts; it is discussed on the "Examples"_Examples.html doc -page. - -A LAMMPS input script typically has 4 parts: - -Initialization -Atom definition -Settings -Run a simulation :ol - -The last 2 parts can be repeated as many times as desired. I.e. run a -simulation, change some settings, run some more, etc. Each of the 4 -parts is now described in more detail. Remember that almost all -commands need only be used if a non-default value is desired. - -(1) Initialization - -Set parameters that need to be defined before atoms are created or -read-in from a file. - -The relevant commands are "units"_units.html, -"dimension"_dimension.html, "newton"_newton.html, -"processors"_processors.html, "boundary"_boundary.html, -"atom_style"_atom_style.html, "atom_modify"_atom_modify.html. - -If force-field parameters appear in the files that will be read, these -commands tell LAMMPS what kinds of force fields are being used: -"pair_style"_pair_style.html, "bond_style"_bond_style.html, -"angle_style"_angle_style.html, "dihedral_style"_dihedral_style.html, -"improper_style"_improper_style.html. - -(2) Atom definition - -There are 3 ways to define atoms in LAMMPS. Read them in from a data -or restart file via the "read_data"_read_data.html or -"read_restart"_read_restart.html commands. These files can contain -molecular topology information. Or create atoms on a lattice (with no -molecular topology), using these commands: "lattice"_lattice.html, -"region"_region.html, "create_box"_create_box.html, -"create_atoms"_create_atoms.html. The entire set of atoms can be -duplicated to make a larger simulation using the -"replicate"_replicate.html command. - -(3) Settings - -Once atoms and molecular topology are defined, a variety of settings -can be specified: force field coefficients, simulation parameters, -output options, etc. - -Force field coefficients are set by these commands (they can also be -set in the read-in files): "pair_coeff"_pair_coeff.html, -"bond_coeff"_bond_coeff.html, "angle_coeff"_angle_coeff.html, -"dihedral_coeff"_dihedral_coeff.html, -"improper_coeff"_improper_coeff.html, -"kspace_style"_kspace_style.html, "dielectric"_dielectric.html, -"special_bonds"_special_bonds.html. - -Various simulation parameters are set by these commands: -"neighbor"_neighbor.html, "neigh_modify"_neigh_modify.html, -"group"_group.html, "timestep"_timestep.html, -"reset_timestep"_reset_timestep.html, "run_style"_run_style.html, -"min_style"_min_style.html, "min_modify"_min_modify.html. - -Fixes impose a variety of boundary conditions, time integration, and -diagnostic options. The "fix"_fix.html command comes in many flavors. - -Various computations can be specified for execution during a -simulation using the "compute"_compute.html, -"compute_modify"_compute_modify.html, and "variable"_variable.html -commands. - -Output options are set by the "thermo"_thermo.html, "dump"_dump.html, -and "restart"_restart.html commands. - -(4) Run a simulation - -A molecular dynamics simulation is run using the "run"_run.html -command. Energy minimization (molecular statics) is performed using -the "minimize"_minimize.html command. A parallel tempering -(replica-exchange) simulation can be run using the -"temper"_temper.html command. - From 7d289063b414e11a7c1b50de77d41351d95c0b8e Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 24 Nov 2019 19:23:16 -0700 Subject: [PATCH 063/151] Update src/Command*.rst files --- doc/src/Commands.rst | 8 +- doc/src/Commands_all.rst | 180 +++++++++++----- doc/src/Commands_angle.rst | 55 +++++ doc/src/Commands_bond.rst | 140 ++++--------- doc/src/Commands_category.rst | 5 - doc/src/Commands_compute.rst | 218 +++++++++++++------ doc/src/Commands_dihedral.rst | 51 +++++ doc/src/Commands_fix.rst | 314 ++++++++++++++++++++-------- doc/src/Commands_improper.rst | 46 +++++ doc/src/Commands_input.rst | 5 - doc/src/Commands_kspace.rst | 44 ++-- doc/src/Commands_pair.rst | 368 ++++++++++++++++++++++----------- doc/src/Commands_parse.rst | 5 - doc/src/Commands_structure.rst | 5 - 14 files changed, 978 insertions(+), 466 deletions(-) create mode 100644 doc/src/Commands_angle.rst create mode 100644 doc/src/Commands_dihedral.rst create mode 100644 doc/src/Commands_improper.rst diff --git a/doc/src/Commands.rst b/doc/src/Commands.rst index e845faa903..79fa30003d 100644 --- a/doc/src/Commands.rst +++ b/doc/src/Commands.rst @@ -21,14 +21,12 @@ commands in it are used to define a LAMMPS simulation. Commands_compute Commands_pair Commands_bond + Commands_angle + Commands_dihedral + Commands_improper Commands_kspace .. toctree:: :maxdepth: 1 Commands_removed - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst index 583e9e3c3a..b9f5578137 100644 --- a/doc/src/Commands_all.rst +++ b/doc/src/Commands_all.rst @@ -1,59 +1,135 @@ -+----------------------------------------+------------------------------------+------------------------------------------+ -| :doc:`General commands ` | :doc:`Fix styles ` | :doc:`Compute styles ` | -+----------------------------------------+------------------------------------+------------------------------------------+ -| :doc:`Pair styles ` | :doc:`Bond styles ` | :ref:`Angle styles ` | -+----------------------------------------+------------------------------------+------------------------------------------+ -| :ref:`Dihedral styles ` | :ref:`Improper styles ` | :doc:`KSpace styles ` | -+----------------------------------------+------------------------------------+------------------------------------------+ +.. table_from_list:: + :columns: 3 + + * :doc:`General commands ` + * :doc:`Fix styles ` + * :doc:`Compute styles ` + * :doc:`Pair styles ` + * :doc:`Bond styles ` + * :doc:`Angle styles ` + * :doc:`Dihedral styles ` + * :doc:`Improper styles ` + * :doc:`KSpace styles ` General commands ================ An alphabetic list of all general LAMMPS commands. -+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`angle\_coeff ` | :doc:`angle\_style ` | :doc:`atom\_modify ` | :doc:`atom\_style ` | :doc:`balance ` | :doc:`bond\_coeff ` | -+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`bond\_style ` | :doc:`bond\_write ` | :doc:`boundary ` | :doc:`box ` | :doc:`change\_box ` | :doc:`clear ` | -+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`comm\_modify ` | :doc:`comm\_style ` | :doc:`compute ` | :doc:`compute\_modify ` | :doc:`create\_atoms ` | :doc:`create\_bonds ` | -+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`create\_box ` | :doc:`delete\_atoms ` | :doc:`delete\_bonds ` | :doc:`dielectric ` | :doc:`dihedral\_coeff ` | :doc:`dihedral\_style ` | -+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`dimension ` | :doc:`displace\_atoms ` | :doc:`dump ` | :doc:`dump adios ` | :doc:`dump image ` | :doc:`dump movie ` | -+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`dump netcdf ` | :doc:`dump netcdf/mpiio ` | :doc:`dump vtk ` | :doc:`dump\_modify ` | :doc:`dynamical\_matrix ` | :doc:`echo ` | -+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`fix ` | :doc:`fix\_modify ` | :doc:`group ` | :doc:`group2ndx ` | :doc:`hyper ` | :doc:`if ` | -+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`info ` | :doc:`improper\_coeff ` | :doc:`improper\_style ` | :doc:`include ` | :doc:`jump ` | :doc:`kim\_init ` | -+-----------------------------------------+-----------------------------------------+-----------------------------------------+-----------------------------------------+---------------------------------------------+-----------------------------------------+ -| :doc:`kim\_interactions ` | :doc:`kim\_query ` | :doc:`kspace\_modify ` | :doc:`kspace\_style ` | :doc:`label