support MPI and other atom_styles for LAMMPS atomic keyword #628
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fix problems left in #44
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I tried to run in serial and in parallel, and the outputs are the same. |
Codecov Report
@@ Coverage Diff @@
## devel #628 +/- ##
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Coverage 74.37% 74.37%
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Files 81 81
Lines 6399 6399
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Hits 4759 4759
Misses 1640 1640 Continue to review full report at Codecov.
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amcadmus
requested changes
May 14, 2021
source/lmp/pair_deepmd.cpp
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635
| if (out_each == 1){ | ||
| vector<double> std_f_all(all_nlocal); | ||
| // Gather std_f and tags | ||
| tagint *tag = atom->tag; | ||
| int nprocs = comm->nprocs; | ||
| for (int ii = 0; ii < nlocal; ii++) { | ||
| tagsend[ii] = tag[ii]; | ||
| stdfsend[ii] = std_f[ii]; | ||
| } | ||
| MPI_Gather(&nlocal, 1, MPI_INT, counts, 1, MPI_INT, 0, world); | ||
| displacements[0] = 0; | ||
| for (int ii = 0; ii < nprocs-1; ii++) displacements[ii+1] = displacements[ii] + counts[ii]; | ||
| MPI_Gatherv(tagsend, nlocal, MPI_LMP_TAGINT, | ||
| tagrecv, counts, displacements, MPI_LMP_TAGINT, 0, world); | ||
| MPI_Gatherv(stdfsend, nlocal, MPI_DOUBLE, | ||
| stdfrecv, counts, displacements, MPI_DOUBLE, 0, world); | ||
| if (rank == 0) { | ||
| for (int dd = 0; dd < all_nlocal; ++dd) { | ||
| std_f_all[tagrecv[dd]-1] = stdfrecv[dd]; | ||
| } | ||
| for (int dd = 0; dd < all_nlocal; ++dd) { | ||
| fp << " " << setw(18) << std_f_all[dd]; | ||
| } | ||
| } | ||
| } | ||
| if (rank == 0) { |
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Could you plz indent this piece of code so it is compatible with the rest part?
amcadmus
approved these changes
May 14, 2021
denghuilu
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Jun 15, 2021
add Important hint for getting-started.md Update argcheck.py add Important hint for variables Update getting-started.md check validity of data systems. print help message add Important hint at getting-start.md (deepmodeling#622) * add Important hint for getting-started.md * add hint for some parameters * add Important hint for variables * Update argcheck.py * Update getting-started.md add doc of type embedding (deepmodeling#625) Optimized mkindex function in doc/conf.py and added two files in troubleshooting. (deepmodeling#619) support MPI and other atom_styles for LAMMPS atomic keyword (deepmodeling#628) * support MPI and other atom_styles for LAMMPS atomic keyword fix problems left in #44 * move out_each codes together * indent the code fix spell mistake (deepmodeling#638) Atention -> Attention Readme and Examples for Tensor mode (deepmodeling#632) * Complete modification of tensor training, support combination of system with global/local label, and support polar label normalization to speed up training. Examples and documentation not added yet * modify dipole json to pass ut test * change json file (second time) to pass ut test * modify test_data_modifier_shuffle.py file to fit new args rule * modify data_modifier_shuffle: from dipole.npy to atomic_dipole.npy * modify the name of pref_weight to pref and pref_atomic_weight to pref_atomic, plus some implementation mentioned by Han Wang in May 7th's email * fix a bug occuring in ut test * fix args of polar_se_a.json, to pass ut test * change args: from loss_type to type, so that the args will be the same as ener mode, and will not cause conflict * add examples and readme for tensor fitting mode in May 14 * change readmd content of tensor fit * change the file name of readme file of tensor fitting * Update train-fitting-tensor.md * Update train-fitting-tensor.md * Update train-fitting-tensor.md * change the explanation of why some of lcurve.out is 0 * Update train-fitting-tensor.md * Update train-fitting-tensor.md append to out_file when LAMMPS restarts (deepmodeling#640) This ensures the out file will not be override when LAMMPS restarts. This commit may be conflicted with deepmodeling#392. Commit @5597ea2b49f96e99a52a9779b04b6c12e5a79a04 should be dropped. add an example of C++ inference to doc (deepmodeling#652) * add an example of C++ inference to doc * fix broken link Add instructions for i-PI (deepmodeling#660) * Add instructions for i-PI * Update doc/getting-started.md Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: tuoping <abby@DESKTOP-LV5KL0D.localdomain> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Added doc for netsize setting, num_nodes specification, and sel setting in doc/troubleshooting/ (deepmodeling#657) fix issue 668 (deepmodeling#680) * fix bug of issue 668
gzq942560379
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Sep 1, 2021
…ling#628) * support MPI and other atom_styles for LAMMPS atomic keyword fix problems left in deepmodeling#44 * move out_each codes together * indent the code
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fix problems left in #44