From e6ed42d330bf26ba4dd1bf16df6fa5c55a46c68b Mon Sep 17 00:00:00 2001 From: Riccardo Bertossa Date: Thu, 23 Sep 2021 12:44:46 +0200 Subject: [PATCH 1/3] added function in python interface to get atomic ids and types from lammps binary trajectory --- README.md | 35 +++++++++++++++++++++++++++++++---- README_.md | 7 +++++++ lib/include/traiettoria.h | 4 ++-- lib/src/traiettoria.cpp | 35 +++++++++++++++++++++++++++++++---- pyanalisi/common.py | 30 ++++++++++++++++++++---------- pyanalisi/src/pyanalisi.cpp | 31 ++++++++++++++++++++++++++++++- 6 files changed, 121 insertions(+), 21 deletions(-) diff --git a/README.md b/README.md index 1bc3a8ffc..fed0cb360 100644 --- a/README.md +++ b/README.md @@ -54,6 +54,9 @@ import numpy as np pos = np.load( 'tests/data/positions.npy') vel = np.load( 'tests/data/velocities.npy') box = np.load( 'tests/data/cells.npy') +#atomic types: load an array with length equal to the number of atoms +#in this example I set all the atoms to type 0 but the last 16, +#wich are 8 of type 1 and 8 of type 2 types = np.zeros(pos.shape[1], dtype = np.int32) types[-16:-8]=1 types[-8:]=2 @@ -62,13 +65,23 @@ print('first cell matrix is {}'.format(box[0])) #create trajectory object import pyanalisi -analisi_traj = pyanalisi.Trajectory(pos, vel, types, box,True, False) +analisi_traj = pyanalisi.Trajectory( + pos, #shape (ntimesteps, natoms, 3) + vel, #same shape as pos + types, #shape (natoms) + box, #shape (ntimesteps, 3,3) or (ntimesteps, 6) + True, # if True, box for a single frame is 3,3, + # if False is 6 + False # don't apply pbc + ) #do the calculation that you want +#see MSD section msd=pyanalisi.MeanSquareDisplacement(analisi_traj,10,4000,4,True,False,False) msd.reset(3000) msd.calculate(0) +#the calculation object can be used as an array result=np.array(msd,copy=False) @@ -81,17 +94,22 @@ result=np.array(msd,copy=False) Heat transport coefficient calculation: correlation functions and gk integral for a multicomponent fluid example ``` import numpy as np +#read first line, that is an header, and the column formatted data file with open(filepath_tests + '/data/gk_integral.dat', 'r') as flog: headers = flog.readline().split() log = np.loadtxt(filepath_tests + '/data/gk_integral.dat', skiprows=1) import pyanalisi +#wrapper for the pyanalisi interface traj = pyanalisi.ReadLog(log, headers) +#see Green Kubo section gk = pyanalisi.GreenKubo(analisi_log,'', 1,['c_flux[1]','c_vcm[1][1]'], False, 2000, 2,False,0,4,False,1,100) gk.reset(analisi_log.getNtimesteps()-2000) gk.calculate(0) + +#the calculation object can be used as a python array result = np.array(gk,copy=False) ``` @@ -105,19 +123,21 @@ If you use this program and you like it, spread the word around and give it cred This is a framework for computing averages on molecular dynamics trajectories and block averages. An mpi parallelization over the blocks is implemented in a very abstract and general way, so it is easy to implement a new calculation that can be parallelized with no effort using MPI. The code has two interfaces: a command line interface that is parallelized with MPI and threads, and a python interface that is parallelized on threads only. With such many parallelization levels more accurate averages can be performed, as described in details in the next sections. +Every MPI processes uses the same amount of memory by loading the part of the trajectory that it is used to do the calculation in every block. For this reason it is suggested to use one MPI process per machine, and parallelize by using threads only inside the single machine. + Features: - python interface (reads numpy array) - command line interface (reads binary lammps-like files or time series in column format) - multithreaded ( defaults to number of threads specifies by the shell variable OMP_NUM_THREADS ) - - command line interface has MPI too (for super-heavy calculations) + - command line interface has MPI too (for super-heavy multi-machine calculations) - command line calculates variance of every quantity and every function (in python you can do it by yourselves with numpy.var ) - jupyter notebook example of the python interface Calculations: - g of r ( and time too!) -- vibrational spectrum (this is nothing special) +- vibrational spectrum with FFTW3 - histogram of number of neighbours - mean square displacement - green kubo integral of currents @@ -132,7 +152,7 @@ Dependencies: - C++17 compatible compiler (GCC 7+, clang 6+, intel 19.0.1+, [source](https://en.cppreference.com/w/cpp/compiler_support) ) - cmake -- linux or macOS (mmap - maybe this dependency can be removed with some additional work) +- linux or macOS (mmap - maybe this dependency can be removed with some additional work, and it is not used in the python interface) - FFTW3 (included in the package) - Eigen3 (included in the package) - Boost (included in the package) @@ -319,6 +339,13 @@ else: ``` +To access the atomic lammps ids and the atomic lamms types, you can use the following two functions: +``` +analisi_traj.get_lammps_id() +analisi_traj.get_lammps_type() +``` +don't call them too often since every time a new numpy array of ints is created + ### Creating a time series object Before analyzing a time series, for example to calculate the integral of the autocorrelation function, it is necessary to create a time series object. This object will hold the data that a different function can analyze. It is created with the following: diff --git a/README_.md b/README_.md index 8f8cc3139..154b5d1d0 100644 --- a/README_.md +++ b/README_.md @@ -339,6 +339,13 @@ else: ``` +To access the atomic lammps ids and the atomic lamms types, you can use the following two functions: +``` +analisi_traj.get_lammps_id() +analisi_traj.get_lammps_type() +``` +don't call them too often since every time a new numpy array of ints is created + ### Creating a time series object Before analyzing a time series, for example to calculate the integral of the autocorrelation function, it is necessary to create a time series object. This object will hold the data that a different function can analyze. It is created with the following: diff --git a/lib/include/traiettoria.h b/lib/include/traiettoria.h index cb8cd7e8b..6a976c800 100644 --- a/lib/include/traiettoria.h +++ b/lib/include/traiettoria.h @@ -109,8 +109,8 @@ class Traiettoria : public TraiettoriaBase Traiettoria::Errori imposta_inizio_accesso(const size_t & timesteps); int64_t get_timestep_lammps(size_t timestep); void index_all(); - // void set_calculate_center_of_mass(bool); - // bool get_calculate_center_of_mass(); + int * get_lammps_id(); + int *get_lammps_type(); private: std::mapid_map; size_t * timesteps; // puntatori (offset rispetto all'inizio) all'inizio di ogni timesteps diff --git a/lib/src/traiettoria.cpp b/lib/src/traiettoria.cpp index f762d6c90..518a5fbf0 100644 --- a/lib/src/traiettoria.cpp +++ b/lib/src/traiettoria.cpp @@ -148,7 +148,7 @@ void Traiettoria::init_buffer_tipi() { Atomo::read_id_tipo(pezzi[ichunk].atomi+iatomo*sizeof(double)*NDOUBLE_ATOMO,id__,type__); int id=round(id__); if (id<0) { - throw std::runtime_error("Error: found a negativa atomic id in the trajectory"); + throw std::runtime_error("Error: found a negative atomic id in the trajectory"); } if (id_map.find(id)==id_map.end()){ id_map[id]=id_; @@ -178,17 +178,44 @@ void Traiettoria::init_buffer_tipi() { for (int ichunk=0;ichunk #include "traiettoria.h" #include "spettrovibrazionale.h" #include "readlog.h" @@ -242,6 +242,35 @@ PYBIND11_MODULE(pyanalisi,m) { g.get_shape(), /* Buffer dimensions */ g.get_stride()); }) + .def("get_lammps_id", [](Traiettoria & t) { + int * foo=t.get_lammps_id(); + pybind11::capsule free_when_done(foo, [](void *f) { + int *foo = reinterpret_cast(f); + std::cerr << "freeing memory @ " << f << "\n"; + delete[] foo; + }); + size_t natoms=t.get_natoms(); + return pybind11::array_t( + {natoms}, //shape + {sizeof(int)}, + foo, + free_when_done + );}) + .def("get_lammps_type", [](Traiettoria & t) { + int * foo=t.get_lammps_type(); + pybind11::capsule free_when_done(foo, [](void *f) { + int *foo = reinterpret_cast(f); + std::cerr << "freeing memory @ " << f << "\n"; + delete[] foo; + }); + size_t natoms=t.get_natoms(); + return pybind11::array_t( + {natoms}, //shape + {sizeof(int)}, + foo, + free_when_done + );}) + ; using RL = ReadLog; From 25e0e68e8ae0c4edac6b169a0634f5f7e13382b9 Mon Sep 17 00:00:00 2001 From: Riccardo Bertossa Date: Wed, 27 Oct 2021 18:26:16 +0200 Subject: [PATCH 2/3] doc update --- README.md | 29 +++- README.pdf | Bin 278140 -> 285188 bytes README_.md | 35 ++++- build_pdf.sh | 2 +- svgs/10ccf1728c4af71363a03a251dd4f874.svg | 146 ++++++++++++++++++++ svgs/2dffde5e18cde45e1794c82325eef7bb.svg | 73 ++++++++++ svgs/39796bb2cab9694a0ae799160b754d39.svg | 154 ++++++++++++++++++++++ svgs/63bb9849783d01d91403bc9a5fea12a2.svg | 9 ++ svgs/6be1aa73ae5f695ef047e31f66db0a2a.svg | 146 ++++++++++++++++++++ svgs/7ded6b2994b505ccc139d8bee7e8cef1.svg | 150 +++++++++++++++++++++ svgs/a016ef07bbe1fd04e814fe2391916e01.svg | 73 ++++++++++ 11 files changed, 804 insertions(+), 13 deletions(-) create mode 100644 svgs/10ccf1728c4af71363a03a251dd4f874.svg create mode 100644 svgs/2dffde5e18cde45e1794c82325eef7bb.svg create mode 100644 svgs/39796bb2cab9694a0ae799160b754d39.svg create mode 100644 svgs/63bb9849783d01d91403bc9a5fea12a2.svg create mode 100644 svgs/6be1aa73ae5f695ef047e31f66db0a2a.svg create mode 100644 svgs/7ded6b2994b505ccc139d8bee7e8cef1.svg create mode 100644 svgs/a016ef07bbe1fd04e814fe2391916e01.svg diff --git a/README.md b/README.md index fed0cb360..82e928244 100644 --- a/README.md +++ b/README.md @@ -160,6 +160,14 @@ Dependencies: - libxdrfile (for gromacs file conversion -- included in the package) - python (optional) +Documentation build: + +- r-rsvg +- pandoc +- rsvg-convert +- texlive +- readme2tex (pip) + ## MPI build (why not?) ``` mkdir build @@ -466,11 +474,17 @@ where

+

-where is the type of atom. +where is the type of atom and is one of the spatial direction x,y,z. The diffusivity can be computed as half of the zero value of D. +The columns of the output are ordered like the following: + +

+ +where is the number of atomic species and the number of timesteps. Note that in the command line versione each column but the first is followed by its variance + ### command line version The options that you can use for this calculation are simply: @@ -479,12 +493,15 @@ The options that you can use for this calculation are simply: the code will generate a file with a number of line equal to the number of frequencies, and with `ntypes_atoms*2+1` columns where: -- the first column rappresent the index of the frequncies -- then there are the block average and variance of the spectrum for each atomic type + + - the first column rappresent the index of the frequencies + - then there are the block average and variance of the spectrum for each atomic type The code is trasparent ot units of measuares of the quantities. If a user wants the diffusivity in the correct units ( e.g. metal) must porcede in the following way: -- the first column can be multiplied by `1/(nstep*dt)` to obtain the frequencies in multiples of Hz -- the other columns can be multiplied by `dt/nstep`; + + - the first column can be multiplied by `1/(nstep*dt)` to obtain the frequencies in multiples of Hz + - the other columns can be multiplied by `dt/nstep`; + where `nstep` is the total number of step of the block used to compute VDOS, `dt` is the time difference of two consecutive molecular dynamis steps. ### python interface diff --git a/README.pdf b/README.pdf index 7466f9d603f7b2bf29f5c1c285083a847323b8c8..5e2c41fb8b85b96a52ef221c548abb4d1a4f03d5 100644 GIT binary patch delta 116659 zcmZs?b8sbH<7ge*wk9@CY?~9?=EOX)ZQJ(5$;1=ew(Vq+Z=UCU@BQlD`>Q%t`}FRA zPWA5U>b1_=A0H^e&8VmpN@5ZWER5`M6f+A$D{ug|1XOe|Hs+*X-Lyb09fx%e48Q5R znR;y89Du&dzJ4gjW@HP#I>|5n4x@aEwWGo)VQH&B*X|w(7QbVYO2?OYJR4{tF^~mw 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zulD8+|0=%!sU*mB1*N!odA~@Cv+?nL;pO0AqBPJom_eGfO|N9D1 z_}@hGX7(1YmSntq9Ay7R%2BNd$g68(jor7-^&-Lqt>aFpqWcEH1O?DW^r)$+Vcnx; zb(omh*fQ403!9j*;UrJWvnR{5r6tpa$r4`IFvb!va5c6qJ{oZM*Z7hA-tAs%uh0Dc zJj2M*?$b|@IxKt^4&C0=?qt%h>!+s{Y_CUJOyErTmtd7uzC+uN5ds`QBnlCKMM#k{ zLXC5@!?HF+1-Sg6%rWKzNNdf3&6EQuQU?DqYRK(TkjH#w?Nn7Rl08E%H8E_pVSzS()>Y6WG4pAGl~1sGWc_&NpHZKBz_z}V~FMiECFa}5Lxdp~CDqHNQFop ziPqZx^^GQ^l(rL9Ye_`|sA9mob=CeMp2r~gU!aMmZ%wCq))7WT{TCqrF1)9QInm1% zeb5_op8pri7ZB)sBsP{ZDy|Dhdr74=$3JXWY_|}W*Fm(lZO-;(Va+P zO46u)!fwRQl{XbHQT;JdZV)5?nQ^>Al>(;x7uE)o zP<21)D#<)`o@DEK^C%1Wr>FaKe1&(fGEqd;Jj!%^(dKC=LNfTL&%vYv7|rwGSw-#l z0ppBMV}GzsP jix*>9{}ynxAEwPOeM=jT7?p>ckB<$Rib_&R3i the code will generate a file with a number of line equal to the number of frequencies, and with `ntypes_atoms*2+1` columns where: -- the first column rappresent the index of the frequncies -- then there are the block average and variance of the spectrum for each atomic type + + - the first column rappresent the index of the frequencies + - then there are the block average and variance of the spectrum for each atomic type The code is trasparent ot units of measuares of the quantities. If a user wants the diffusivity in the correct units ( e.g. metal) must porcede in the following way: -- the first column can be multiplied by `1/(nstep*dt)` to obtain the frequencies in multiples of Hz -- the other columns can be multiplied by `dt/nstep`; + + - the first column can be multiplied by `1/(nstep*dt)` to obtain the frequencies in multiples of Hz + - the other columns can be multiplied by `dt/nstep`; + where `nstep` is the total number of step of the block used to compute VDOS, `dt` is the time difference of two consecutive molecular dynamis steps. ### python interface diff --git a/build_pdf.sh b/build_pdf.sh index ef8853a34..3fa8cb676 100755 --- a/build_pdf.sh +++ b/build_pdf.sh @@ -1,2 +1,2 @@ -pandoc README_.md -V geometry:a4paper -o README.pdf +pandoc README_.md -V geometry:a4paper -o README.pdf --toc python -m readme2tex --output README.md README_.md --nocdn diff --git a/svgs/10ccf1728c4af71363a03a251dd4f874.svg b/svgs/10ccf1728c4af71363a03a251dd4f874.svg new file mode 100644 index 000000000..2cf8b8e60 --- /dev/null +++ b/svgs/10ccf1728c4af71363a03a251dd4f874.svg @@ -0,0 +1,146 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/svgs/2dffde5e18cde45e1794c82325eef7bb.svg b/svgs/2dffde5e18cde45e1794c82325eef7bb.svg new file mode 100644 index 000000000..363bb8f57 --- /dev/null +++ b/svgs/2dffde5e18cde45e1794c82325eef7bb.svg @@ -0,0 +1,73 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/svgs/39796bb2cab9694a0ae799160b754d39.svg b/svgs/39796bb2cab9694a0ae799160b754d39.svg new file mode 100644 index 000000000..f3c8ffa3d --- /dev/null +++ b/svgs/39796bb2cab9694a0ae799160b754d39.svg @@ -0,0 +1,154 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/svgs/63bb9849783d01d91403bc9a5fea12a2.svg b/svgs/63bb9849783d01d91403bc9a5fea12a2.svg new file mode 100644 index 000000000..853335889 --- /dev/null +++ b/svgs/63bb9849783d01d91403bc9a5fea12a2.svg @@ -0,0 +1,9 @@ + + + + + + + + + \ No newline at end of file diff --git a/svgs/6be1aa73ae5f695ef047e31f66db0a2a.svg b/svgs/6be1aa73ae5f695ef047e31f66db0a2a.svg new file mode 100644 index 000000000..f510e3f51 --- /dev/null +++ b/svgs/6be1aa73ae5f695ef047e31f66db0a2a.svg @@ -0,0 +1,146 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/svgs/7ded6b2994b505ccc139d8bee7e8cef1.svg b/svgs/7ded6b2994b505ccc139d8bee7e8cef1.svg new file mode 100644 index 000000000..11c806cda --- /dev/null +++ b/svgs/7ded6b2994b505ccc139d8bee7e8cef1.svg @@ -0,0 +1,150 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/svgs/a016ef07bbe1fd04e814fe2391916e01.svg b/svgs/a016ef07bbe1fd04e814fe2391916e01.svg new file mode 100644 index 000000000..91ce5fd59 --- /dev/null +++ b/svgs/a016ef07bbe1fd04e814fe2391916e01.svg @@ -0,0 +1,73 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file From b1174742801284c8984844187b179c966d23005e Mon Sep 17 00:00:00 2001 From: Riccardo Bertossa Date: Fri, 19 Nov 2021 14:50:58 +0100 Subject: [PATCH 3/3] version up --- config.h.in | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/config.h.in b/config.h.in index cb66801ab..9edd1e3a1 100644 --- a/config.h.in +++ b/config.h.in @@ -53,7 +53,7 @@ const static char * _info_msg= #ifdef XDR_FILE "\nWith gromacs XDR file conversion support" #endif -"\nv0.3.2" +"\nv0.3.3" ;