From 3fd18d2bdb79f7dbfb29cf40e4372def5c1b5584 Mon Sep 17 00:00:00 2001 From: "Rebecca K. Lindsey" Date: Fri, 17 May 2024 09:15:52 -0400 Subject: [PATCH 1/2] Fix bug in serial_interface.cpp that led to massive memory requirements upon multiple calls to calculate. --- .../src/serial_chimes_interface.cpp | 25 ++++++++++++++----- 1 file changed, 19 insertions(+), 6 deletions(-) diff --git a/serial_interface/src/serial_chimes_interface.cpp b/serial_interface/src/serial_chimes_interface.cpp index 27d7538..d93d100 100644 --- a/serial_interface/src/serial_chimes_interface.cpp +++ b/serial_interface/src/serial_chimes_interface.cpp @@ -177,11 +177,15 @@ void simulation_system::init(vector & atmtyps, vector & x_in, ve n_ghost = n_atoms; n_repl = n_atoms; - sys_atmtyp_indices.resize(0); + sys_atmtyp_indices .resize(0); - sys_x.resize(0); - sys_y.resize(0); - sys_z.resize(0); + sys_x .resize(0); + sys_y .resize(0); + sys_z .resize(0); + sys_parent .resize(0); + sys_rep_parent .resize(0); + atmtyps .erase(atmtyps.begin() + n_atoms, atmtyps.end()); + sys_atmtyps .resize(0); for (int a=0; a & atmtyps, vector & atmtyps, vector & poly_orders, vector > & neighlist_2b, vector > & neighlist_3b, vector > & neighlist_4b, double max_2b_cut, double max_3b_cut, double max_4b_cut) { From 961dd2a27a12136e13098c238786c15635e38a99 Mon Sep 17 00:00:00 2001 From: "Rebecca K. Lindsey" Date: Fri, 17 May 2024 09:22:21 -0400 Subject: [PATCH 2/2] Add CN parameter file from transfer learning paper --- ...shed_params.CN-hierarch.2+3+4b.Tersoff.txt | 19476 ++++++++++++++++ 1 file changed, 19476 insertions(+) create mode 100644 serial_interface/tests/force_fields/published_params.CN-hierarch.2+3+4b.Tersoff.txt diff --git a/serial_interface/tests/force_fields/published_params.CN-hierarch.2+3+4b.Tersoff.txt b/serial_interface/tests/force_fields/published_params.CN-hierarch.2+3+4b.Tersoff.txt new file mode 100644 index 0000000..66c7c66 --- /dev/null +++ b/serial_interface/tests/force_fields/published_params.CN-hierarch.2+3+4b.Tersoff.txt @@ -0,0 +1,19476 @@ +USECOUL: false +FITCOUL: false +USEPOVR: false +FITPOVR: false +USE3BCH: true +USE4BCH: true +EXCL1B: +EXCL2B: + +PAIRTYP: CHEBYSHEV 25 10 4 -1 1 + +ATOM TYPES: 2 + +# TYPEIDX # # ATM_TYP # # ATMCHRG # # ATMMASS # +0 C 0 12.0107 +1 N 0 14.0067 + +ATOM PAIRS: 3 + +# PAIRIDX # # ATM_TY1 # # ATM_TY1 # # S_MINIM # # S_MAXIM # # S_DELTA # # CHBDIST # # MORSE_LAMBDA # +0 C C 0.98 5 0.01 MORSE 1.4 +1 N N 0.86 8 0.01 MORSE 1.09 +2 C N 0.9 5 0.01 MORSE 1.34 + +FCUT TYPE: TERSOFF 0.75 + +PAIR CHEBYSHEV PENALTY DIST: 0.02 +PAIR CHEBYSHEV PENALTY SCALING: 1000000.0 + +SPECIAL 3B S_MAXIM: SPECIFIC 4 +CCCNCN CC CN CN 5.0000 5.0000 5.0000 +CNCNNN CN CN NN 5.0000 5.0000 5.0000 +CCCCCC CC CC CC 5.0000 5.0000 5.0000 +NNNNNN NN NN NN 5.0000 5.0000 5.0000 + +SPECIAL 4B S_MAXIM: SPECIFIC 5 +CCCCCNCCCNCN CC CC CN CC CN CN 4.5000 4.5000 4.5000 4.5000 4.5000 4.5000 +CCCNCNCNCNNN CC CN CN CN CN NN 4.5000 4.5000 4.5000 4.5000 4.5000 4.5000 +CNCNCNNNNNNN CN CN CN NN NN NN 4.5000 4.5000 4.5000 4.5000 4.5000 4.5000 +CCCCCCCCCCCC CC CC CC CC CC CC 4.5000 4.5000 4.5000 4.5000 4.5000 4.5000 +NNNNNNNNNNNN NN NN NN NN NN NN 4.0000 4.0000 4.0000 4.0000 4.0000 4.0000 + +ATOM PAIR TRIPLETS: 4 +ATOM PAIR QUADRUPLETS: 5 + +PAIR CHEBYSHEV PARAMS + +PAIRTYPE PARAMS: 0 C C + +0 18.06120982028 +1 99.05105244336 +2 72.1930417299 +3 51.48054486314 +4 6.703334925405 +5 21.81189661565 +6 -2.507206422225 +7 5.209416674269 +8 -5.811009572203 +9 1.647752755915 +10 -2.147463628617 +11 0.8427406145092 +12 -1.141994384703 +13 0.6222265623148 +14 -0.3869991659402 +15 0.5729050379445 +16 -0.09460028548091 +17 0.330751694701 +18 -0.003950693431877 +19 0.1228237283798 +20 0.0 +21 0.0 +22 0.0 +23 0.0 +24 0.0 + +PAIRTYPE PARAMS: 1 N N + +0 5.996430550912 +1 29.54580811746 +2 51.53248192891 +3 37.24744813326 +4 6.941026086886 +5 -2.116983064254 +6 0.9862800702374 +7 0.4693509840587 +8 -0.01412435553242 +9 0.9457580337491 +10 0.2609733712111 +11 -0.2791189430925 +12 -0.1352615788196 +13 -0.190773473367 +14 -0.1735499493856 +15 -0.04426980152534 +16 -0.1196957060571 +17 0.0003550488887502 +18 0.02163212383802 +19 0.07330177806343 +20 0.05991911998164 +21 0.05686128954108 +22 0.03753410774837 +23 0.02755799511829 +24 -0.00290125380947 + +PAIRTYPE PARAMS: 2 C N + +0 14.15728985249 +1 43.37219443258 +2 58.26817915514 +3 44.35395423362 +4 5.849914701724 +5 4.575146400386 +6 0.5175317404831 +7 0.4629657398316 +8 -6.431115677547 +9 1.338926947791 +10 -1.271979851564 +11 0.4803933005282 +12 -0.7367561492031 +13 0.2767180050921 +14 -0.4574010664718 +15 0.1656899873318 +16 -0.3023664693147 +17 0.05029085958597 +18 -0.09758482108182 +19 0.04675656797405 +20 0.02157092193778 +21 0.07385810764625 +22 0.09151429665996 +23 0.0595293666404 +24 0.05265265795847 + +TRIPLET CHEBYSHEV PARAMS + +TRIPLETTYPE PARAMS: + INDEX: 0 ATOMS: C C C +PAIRS: CC CC CC UNIQUE: -1 TOTAL: 878 + index | powers | equiv index | param index | parameter + ---------------------------------------------------------------------------- +0 0 1 2 3 1 -24.06469270294 +1 1 0 2 3 1 -24.06469270294 +2 0 2 1 3 1 -24.06469270294 +3 2 0 1 3 1 -24.06469270294 +4 1 2 0 3 1 -24.06469270294 +5 2 1 0 3 1 -24.06469270294 +6 0 1 3 9 2 -11.70401175682 +7 1 0 3 9 2 -11.70401175682 +8 0 3 1 9 2 -11.70401175682 +9 3 0 1 9 2 -11.70401175682 +10 1 3 0 9 2 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5 851 177 13.84938132232 +734 5 5 8 854 178 11.09122310616 +735 5 8 5 854 178 11.09122310616 +736 8 5 5 854 178 11.09122310616 +737 5 5 9 857 179 -3.099897213634 +738 5 9 5 857 179 -3.099897213634 +739 9 5 5 857 179 -3.099897213634 +740 5 6 6 860 180 11.62700368367 +741 6 5 6 860 180 11.62700368367 +742 6 6 5 860 180 11.62700368367 +743 5 6 7 863 181 3.855601882929 +744 6 5 7 863 181 3.855601882929 +745 5 7 6 863 181 3.855601882929 +746 7 5 6 863 181 3.855601882929 +747 6 7 5 863 181 3.855601882929 +748 7 6 5 863 181 3.855601882929 +749 5 6 8 869 182 2.756277477051 +750 6 5 8 869 182 2.756277477051 +751 5 8 6 869 182 2.756277477051 +752 8 5 6 869 182 2.756277477051 +753 6 8 5 869 182 2.756277477051 +754 8 6 5 869 182 2.756277477051 +755 5 6 9 875 183 -1.76192587006 +756 6 5 9 875 183 -1.76192587006 +757 5 9 6 875 183 -1.76192587006 +758 9 5 6 875 183 -1.76192587006 +759 6 9 5 875 183 -1.76192587006 +760 9 6 5 875 183 -1.76192587006 +761 5 7 8 884 185 -1.778787196532 +762 7 5 8 884 185 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INDEX: 0 ATOMS: C C C C +PAIRS: CC CC CC CC CC CC UNIQUE: -1 TOTAL: 3426 + index | powers | equiv index | param index | parameter + ---------------------------------------------------------------------------- +0 0 0 1 0 1 1 0 0 -156.4775896303 +1 0 1 0 1 0 1 0 0 -156.4775896303 +2 1 0 0 1 1 0 0 0 -156.4775896303 +3 1 1 1 0 0 0 0 0 -156.4775896303 +4 0 0 1 0 1 2 4 1 -25.17600054175 +5 0 1 0 1 0 2 4 1 -25.17600054175 +6 0 0 1 0 2 1 4 1 -25.17600054175 +7 0 1 0 2 0 1 4 1 -25.17600054175 +8 1 0 0 1 2 0 4 1 -25.17600054175 +9 1 0 0 2 1 0 4 1 -25.17600054175 +10 0 0 2 0 1 1 4 1 -25.17600054175 +11 0 2 0 1 0 1 4 1 -25.17600054175 +12 2 0 0 1 1 0 4 1 -25.17600054175 +13 1 1 2 0 0 0 4 1 -25.17600054175 +14 1 2 1 0 0 0 4 1 -25.17600054175 +15 2 1 1 0 0 0 4 1 -25.17600054175 +16 0 0 1 0 1 3 16 2 -33.43690207074 +17 0 1 0 1 0 3 16 2 -33.43690207074 +18 0 0 1 0 3 1 16 2 -33.43690207074 +19 0 1 0 3 0 1 16 2 -33.43690207074 +20 1 0 0 1 3 0 16 2 -33.43690207074 +21 1 0 0 3 1 0 16 2 -33.43690207074 +22 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