4G-HDNNP Prediction and LAMMPS interface

examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data

@@ -0,0 +1,122 @@
+MgO with Al/Au, first structure from input.data (wrapped into box)
+
+110 atoms
+
+4 atom types
+
+0.0 1.7097166001000002E+01 xlo xhi
+0.0 1.7097166001000002E+01 ylo yhi
+0.0 5.0000000000999997E+01 zlo zhi
+
+Atoms
+
+1 2 0.0   1.7077390207502003E+01   1.7033133769712002E+01   2.0026111118999999E+01
+2 1 0.0   2.8784590472999998E+00   2.8904829958000002E+00   2.0053576907000000E+01
+3 1 0.0   7.2652159692999999E-02   1.7080954778737002E+01   2.4043132172000000E+01
+4 2 0.0   2.8780260733000000E+00   2.8998185634999998E+00   2.4032640394000001E+01
+5 2 0.0   1.7040370588769001E+01   1.7074725410399001E+01   2.8111288945999998E+01
+6 1 0.0   2.8421666140000004E+00   2.8834652149000006E+00   2.8032859288999997E+01
+7 1 0.0   6.5214500558000016E-02   1.7058420249857001E+01   3.2113867333000002E+01
+8 2 0.0   2.8332198764000003E+00   2.7977822229000000E+00   3.2113907679000000E+01
+9 3 0.0   1.9864553928000000E-02   1.0486013922000000E-02   3.6088078099000001E+01
+10 1 0.0  2.7981764574999999E+00   2.8796998035999999E+00   3.6124511960000000E+01
+11 1 0.0  1.7088713823570803E+01   1.7074561363286001E+01   4.0153894391000001E+01
+12 2 0.0  2.8234702698000000E+00   2.8619477365999999E+00   4.0124676317000002E+01
+13 2 0.0  1.7084046370454001E+01   5.6888413584000004E+00   2.0013899747000000E+01
+14 1 0.0  2.8848335277000001E+00   8.5308909416999992E+00   1.9989943256000000E+01
+15 1 0.0  1.8241298201000001E-02   5.6837552365000006E+00   2.4026099825999999E+01
+16 2 0.0  2.9361062157000006E+00   8.4795591997000006E+00   2.4082757439000002E+01
+17 2 0.0  1.6188356579000002E-02   5.6698041264999999E+00   2.8051270020000000E+01
+18 1 0.0  2.8977599905000000E+00   8.5660735577999993E+00   2.8036115495000001E+01
+19 1 0.0  9.8433937020000009E-04   5.6927154290000006E+00   3.2118501962000003E+01
+20 2 0.0  2.8073628502000005E+00   8.5498039808000019E+00   3.2128399704000003E+01
+21 2 0.0  1.7046169666499001E+01   5.7492786883000013E+00   3.6121753734000002E+01
+22 1 0.0  2.9059518581000003E+00   8.5723518133999992E+00   3.6118083753999997E+01
+23 1 0.0  5.2199900982999997E-04   5.6455106974000007E+00   4.0180597257999999E+01
+24 2 0.0  2.8610732470000007E+00   8.5614353198999993E+00   4.0139419523999997E+01
+25 2 0.0  1.7057826762513002E+01   1.1415957378000000E+01   1.9959977720000001E+01
+26 1 0.0  2.9183726113000006E+00   1.4291678041999999E+01   1.9988445497000001E+01
+27 1 0.0  1.7075894413793002E+01   1.1421205582000002E+01   2.4027048543999999E+01
+28 2 0.0  2.9026486927000001E+00   1.4185336528000002E+01   2.4050086987000000E+01
+29 2 0.0  1.7045656265742000E+01   1.1382810885000000E+01   2.8094293014999998E+01
+30 1 0.0  2.9119668371000000E+00   1.4181088046000001E+01   2.8044752600999999E+01
+31 1 0.0  1.0413278368000002E-02   1.1323763827000002E+01   3.2100372837999998E+01
+32 2 0.0  2.7888050607000006E+00   1.4200832470000002E+01   3.2081624640000001E+01
+33 2 0.0  1.7091929343518501E+01   1.1380297133999999E+01   3.6148026784000002E+01
+34 1 0.0  2.8964801357000005E+00   1.4225437477000002E+01   3.6102833042000000E+01
+35 1 0.0  1.7049035190295999E+01   1.1455866520000002E+01   4.0155035312999999E+01
+36 2 0.0  2.8743271236000005E+00   1.4294384262000001E+01   4.0132651035999999E+01
+37 2 0.0  5.7360837333000001E+00   1.7083132839117003E+01   2.0040227467000001E+01
+38 1 0.0  8.5193853072000003E+00   2.8764031199000000E+00   1.9994398985000000E+01
+39 1 0.0  5.6375475999000004E+00   1.7056498228451002E+01   2.4029267612000002E+01
+40 2 0.0  8.5444746323000018E+00   2.8328648157999998E+00   2.4073209125999998E+01
+41 2 0.0  5.6374929679000001E+00   8.9788629595000009E-03   2.8040190972000001E+01
+42 1 0.0  8.5205746819000012E+00   2.8135749087000006E+00   2.8097702553000001E+01
+43 1 0.0  5.7090540565000003E+00   1.6821528168000002E-02   3.2068389906000000E+01
+44 2 0.0  8.5099907611999992E+00   2.8387661466000003E+00   3.2089405585999998E+01
+45 2 0.0  5.7491607504999998E+00   2.6551802873000005E-02   3.6161801185000002E+01
+46 1 0.0  8.5696933089999998E+00   2.8243981820000004E+00   3.6095548903999997E+01
+47 1 0.0  5.6004605746999996E+00   1.7058153326061003E+01   4.0102869652999999E+01
+48 2 0.0  8.5839177868000025E+00   2.8525893410000003E+00   4.0129186941000000E+01
+49 2 0.0  5.6735244868000008E+00   5.6849201959000011E+00   1.9979804725000001E+01
+50 1 0.0  8.5832999976000011E+00   8.5656793231999995E+00   1.9987182838999999E+01
+51 1 0.0  5.7075209596000001E+00   5.6897493150000011E+00   2.4036549652000001E+01
+52 2 0.0  8.6020291474000015E+00   8.5486919148999991E+00   2.3965788408999998E+01
+53 2 0.0  5.7493104546000007E+00   5.6905967816000000E+00   2.8035716479000001E+01
+54 1 0.0  8.5305642648000024E+00   8.5336383575999992E+00   2.8041326564999999E+01
+55 1 0.0  5.6467260935000008E+00   5.6755829275000007E+00   3.2090861072000003E+01
+56 2 0.0  8.5337005863000002E+00   8.5466174492999993E+00   3.2081751156999999E+01
+57 3 0.0  5.6610188848999998E+00   5.6993559449999998E+00   3.6064080941000000E+01
+58 1 0.0  8.5010303797999995E+00   8.5362875267000007E+00   3.6131963186999997E+01
+59 1 0.0  5.6984002350000003E+00   5.7462274801000000E+00   4.0178786901000002E+01
+60 2 0.0  8.5592887233999999E+00   8.5947597306000016E+00   4.0146193152000002E+01
+61 2 0.0  5.6032739042000008E+00   1.1399683984000001E+01   1.9913916443000002E+01
+62 1 0.0  8.5029228270000008E+00   1.4343324046000001E+01   2.0023014406000001E+01
+63 1 0.0  5.6720512753000012E+00   1.1358988262000000E+01   2.4060251955999998E+01
+64 2 0.0  8.5254411798000014E+00   1.4231011829000000E+01   2.4012346344000001E+01
+65 2 0.0  5.7426630599999999E+00   1.1378874679999999E+01   2.8023933603000000E+01
+66 1 0.0  8.6362523685000010E+00   1.4255022857000000E+01   2.8036097202000001E+01
+67 1 0.0  5.7117658322000002E+00   1.1454697101000001E+01   3.2073160784000002E+01
+68 2 0.0  8.5246584174999995E+00   1.4270581047000002E+01   3.2102696917000003E+01
+69 2 0.0  5.7186666391000012E+00   1.1422359334999999E+01   3.6101213659999999E+01
+70 1 0.0  8.5627598477000006E+00   1.4273198941000002E+01   3.6166519037999997E+01
+71 1 0.0  5.7264381750000002E+00   1.1398781375000002E+01   4.0260042284000001E+01
+72 2 0.0  8.5102664156000021E+00   1.4232221424000002E+01   4.0091178051000000E+01
+73 2 0.0  1.1401532344000001E+01   4.5076087540000004E-02   2.0029059109999999E+01
+74 1 0.0  1.4239757122000000E+01   2.8608573080000004E+00   1.9951038843999999E+01
+75 1 0.0  1.1393443466000003E+01   1.7096738299317003E+01   2.4001081706000001E+01
+76 2 0.0  1.4231685554000000E+01   2.8864018680000005E+00   2.4021645382999999E+01
+77 2 0.0  1.1402686003000001E+01   3.9371628390000003E-02   2.8113584924999998E+01
+78 1 0.0  1.4244927525000000E+01   2.8375641675000005E+00   2.8036863637000000E+01
+79 1 0.0  1.1395989211000002E+01   4.7920427509000009E-03   3.2086785538000001E+01
+80 2 0.0  1.4238799238000002E+01   2.8820363931000004E+00   3.2090336899999997E+01
+81 2 0.0  1.1420507253000000E+01   1.8697459156999999E-02   3.6120652571999997E+01
+82 1 0.0  1.4268517750000003E+01   2.8561106375000000E+00   3.6168027133000002E+01
+83 1 0.0  1.1414591957000003E+01   1.7014573542456002E+01   4.0173253651000003E+01
+84 2 0.0  1.4256298422000002E+01   2.8717039193999998E+00   4.0140854601000001E+01
+85 2 0.0  1.1393721861000001E+01   5.7236951243999998E+00   2.0010035087999999E+01
+86 1 0.0  1.4257639788000002E+01   8.4981605285000015E+00   1.9925047364000001E+01
+87 1 0.0  1.1373306754000000E+01   5.7232945403000013E+00   2.3983895820000001E+01
+88 2 0.0  1.4251016393000000E+01   8.5961130012000027E+00   2.4011062539000001E+01
+89 2 0.0  1.1392303111000002E+01   5.6922237034000007E+00   2.8086502354999997E+01
+90 1 0.0  1.4307995467000000E+01   8.5052796176999994E+00   2.8127594521999999E+01
+91 1 0.0  1.1467787838000001E+01   5.7303018143000006E+00   3.2140124452000002E+01
+92 2 0.0  1.4223684114000001E+01   8.5394621151999992E+00   3.2083417384999997E+01
+93 2 0.0  1.1398360231000000E+01   5.6984501048000000E+00   3.6109137658999998E+01
+94 1 0.0  1.4243599161000002E+01   8.4926708933999997E+00   3.6111924268000003E+01
+95 1 0.0  1.1387116342000001E+01   5.7224672938000012E+00   4.0150551843000002E+01
+96 2 0.0  1.4251826367000001E+01   8.5541300360000001E+00   4.0169736718999999E+01
+97 2 0.0  1.1397087406000001E+01   1.1432029951000001E+01   1.9991521328999998E+01
+98 1 0.0  1.4222100486000002E+01   1.4237423386000001E+01   1.9890837445999999E+01
+99 1 0.0  1.1397172084999999E+01   1.1362254483999999E+01   2.4106729256000001E+01
+100 2 0.0 1.4223050564000001E+01   1.4272733426000002E+01   2.4026767277000001E+01
+101 2 0.0 1.1412415162000000E+01   1.1398466358000000E+01   2.8036581274000000E+01
+102 1 0.0 1.4265352610000001E+01   1.4216093689000001E+01   2.8052093902999996E+01
+103 1 0.0 1.1401696598999999E+01   1.1369599225000000E+01   3.2083243398000000E+01
+104 2 0.0 1.4233083328000001E+01   1.4215807831000001E+01   3.2083725031999997E+01
+105 3 0.0 1.1446195847000000E+01   1.1455486685000000E+01   3.6062830566000002E+01
+106 1 0.0 1.4275939497000001E+01   1.4231407235000002E+01   3.6076973256999999E+01
+107 1 0.0 1.1412436308000000E+01   1.1399368513000002E+01   4.0122450030000003E+01
+108 2 0.0 1.4206953179000001E+01   1.4201432515000002E+01   4.0151366428999999E+01
+109 4 0.0 2.7674441650000001E+00   3.2676547854000000E+00   1.5266538963000000E+01
+110 4 0.0 2.7884963172999999E+00   3.1844017731000003E+00   1.0716139441999999E+01

examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/AlAuMgO.data-n2p2

@@ -0,0 +1,125 @@
+MgO with Al/Au, first structure from input.data (wrapped into box)
+
+110 atoms
+
+4 atom types
+
+#0.0 1.7097166001000002E+01 xlo xhi
+#0.0 1.7097166001000002E+01 ylo yhi
+#0.0 5.0000000000999997E+01 zlo zhi
+-1.0 1.6097166001000002E+01 xlo xhi
+-1.0 1.6097166001000002E+01 ylo yhi
+-1.0 4.0000000000999997E+01 zlo zhi
+
+Atoms
+
+1 2 0.0 -1.9775793498e-02 -6.4032231288e-02  2.0026111119e+01 
+2 1 0.0  2.8784590473e+00  2.8904829958e+00  2.0053576907e+01 
+3 1 0.0  7.2652159693e-02 -1.6211222263e-02  2.4043132172e+01
+4 2 0.0  2.8780260733e+00  2.8998185635e+00  2.4032640394e+01 
+5 2 0.0 -5.6795412231e-02 -2.2440590601e-02  2.8111288946e+01 
+6 1 0.0  2.8421666140e+00  2.8834652149e+00  2.8032859289e+01 
+7 1 0.0  6.5214500558e-02 -3.8745751143e-02  3.2113867333e+01 
+8 2 0.0  2.8332198764e+00  2.7977822229e+00  3.2113907679e+01 
+9 3 0.0  1.9864553928e-02  1.0486013922e-02  3.6088078099e+01 
+10 1 0.0  2.7981764575e+00  2.8796998036e+00  3.6124511960e+01 
+11 1 0.0 -8.4521774292e-03 -2.2604637714e-02  4.0153894391e+01
+12 2 0.0  2.8234702698e+00  2.8619477366e+00  4.0124676317e+01 
+13 2 0.0 -1.3119630546e-02  5.6888413584e+00  2.0013899747e+01
+14 1 0.0  2.8848335277e+00  8.5308909417e+00  1.9989943256e+01 
+15 1 0.0  1.8241298201e-02  5.6837552365e+00  2.4026099826e+01 
+16 2 0.0  2.9361062157e+00  8.4795591997e+00  2.4082757439e+01 
+17 2 0.0  1.6188356579e-02  5.6698041265e+00  2.8051270020e+01 
+18 1 0.0  2.8977599905e+00  8.5660735578e+00  2.8036115495e+01 
+19 1 0.0  9.8433937020e-04  5.6927154290e+00  3.2118501962e+01 
+20 2 0.0  2.8073628502e+00  8.5498039808e+00  3.2128399704e+01 
+21 2 0.0 -5.0996334501e-02  5.7492786883e+00  3.6121753734e+01 
+22 1 0.0  2.9059518581e+00  8.5723518134e+00  3.6118083754e+01 
+23 1 0.0  5.2199900983e-04  5.6455106974e+00  4.0180597258e+01 
+24 2 0.0  2.8610732470e+00  8.5614353199e+00  4.0139419524e+01 
+25 2 0.0 -3.9339238487e-02  1.1415957378e+01  1.9959977720e+01 
+26 1 0.0  2.9183726113e+00  1.4291678042e+01  1.9988445497e+01   
+27 1 0.0 -2.1271587207e-02  1.1421205582e+01  2.4027048544e+01 
+28 2 0.0  2.9026486927e+00  1.4185336528e+01  2.4050086987e+01 
+29 2 0.0 -5.1509735258e-02  1.1382810885e+01  2.8094293015e+01 
+30 1 0.0  2.9119668371e+00  1.4181088046e+01  2.8044752601e+01 
+31 1 0.0  1.0413278368e-02  1.1323763827e+01  3.2100372838e+01 
+32 2 0.0  2.7888050607e+00  1.4200832470e+01  3.2081624640e+01 
+33 2 0.0 -5.2366574815e-03  1.1380297134e+01  3.6148026784e+01 
+34 1 0.0  2.8964801357e+00  1.4225437477e+01  3.6102833042e+01 
+35 1 0.0 -4.8130810704e-02  1.1455866520e+01  4.0155035313e+01 
+36 2 0.0  2.8743271236e+00  1.4294384262e+01  4.0132651036e+01 
+37 2 0.0  5.7360837333e+00 -1.4033161883e-02  2.0040227467e+01 
+38 1 0.0  8.5193853072e+00  2.8764031199e+00  1.9994398985e+01 
+39 1 0.0  5.6375475999e+00 -4.0667772549e-02  2.4029267612e+01 
+40 2 0.0  8.5444746323e+00  2.8328648158e+00  2.4073209126e+01 
+41 2 0.0  5.6374929679e+00  8.9788629595e-03  2.8040190972e+01 
+42 1 0.0  8.5205746819e+00  2.8135749087e+00  2.8097702553e+01 
+43 1 0.0  5.7090540565e+00  1.6821528168e-02  3.2068389906e+01 
+44 2 0.0  8.5099907612e+00  2.8387661466e+00  3.2089405586e+01 
+45 2 0.0  5.7491607505e+00  2.6551802873e-02  3.6161801185e+01 
+46 1 0.0  8.5696933090e+00  2.8243981820e+00  3.6095548904e+01 
+47 1 0.0  5.6004605747e+00 -3.9012674939e-02  4.0102869653e+01 
+48 2 0.0  8.5839177868e+00  2.8525893410e+00  4.0129186941e+01 
+49 2 0.0  5.6735244868e+00  5.6849201959e+00  1.9979804725e+01 
+50 1 0.0  8.5832999976e+00  8.5656793232e+00  1.9987182839e+01 
+51 1 0.0  5.7075209596e+00  5.6897493150e+00  2.4036549652e+01 
+52 2 0.0  8.6020291474e+00  8.5486919149e+00  2.3965788409e+01 
+53 2 0.0  5.7493104546e+00  5.6905967816e+00  2.8035716479e+01 
+54 1 0.0  8.5305642648e+00  8.5336383576e+00  2.8041326565e+01 
+55 1 0.0  5.6467260935e+00  5.6755829275e+00  3.2090861072e+01 
+56 2 0.0  8.5337005863e+00  8.5466174493e+00  3.2081751157e+01 
+57 3 0.0  5.6610188849e+00  5.6993559450e+00  3.6064080941e+01 
+58 1 0.0  8.5010303798e+00  8.5362875267e+00  3.6131963187e+01 
+59 1 0.0  5.6984002350e+00  5.7462274801e+00  4.0178786901e+01 
+60 2 0.0  8.5592887234e+00  8.5947597306e+00  4.0146193152e+01 
+61 2 0.0  5.6032739042e+00  1.1399683984e+01  1.9913916443e+01 
+62 1 0.0  8.5029228270e+00  1.4343324046e+01  2.0023014406e+01 
+63 1 0.0  5.6720512753e+00  1.1358988262e+01  2.4060251956e+01 
+64 2 0.0  8.5254411798e+00  1.4231011829e+01  2.4012346344e+01 
+65 2 0.0  5.7426630600e+00  1.1378874680e+01  2.8023933603e+01 
+66 1 0.0  8.6362523685e+00  1.4255022857e+01  2.8036097202e+01 
+67 1 0.0  5.7117658322e+00  1.1454697101e+01  3.2073160784e+01 
+68 2 0.0  8.5246584175e+00  1.4270581047e+01  3.2102696917e+01 
+69 2 0.0  5.7186666391e+00  1.1422359335e+01  3.6101213660e+01 
+70 1 0.0  8.5627598477e+00  1.4273198941e+01  3.6166519038e+01 
+71 1 0.0  5.7264381750e+00  1.1398781375e+01  4.0260042284e+01 
+72 2 0.0  8.5102664156e+00  1.4232221424e+01  4.0091178051e+01 
+73 2 0.0  1.1401532344e+01  4.5076087540e-02  2.0029059110e+01 
+74 1 0.0  1.4239757122e+01  2.8608573080e+00  1.9951038844e+01 
+75 1 0.0  1.1393443466e+01 -4.2770168300e-04  2.4001081706e+01 
+76 2 0.0  1.4231685554e+01  2.8864018680e+00  2.4021645383e+01 
+77 2 0.0  1.1402686003e+01  3.9371628390e-02  2.8113584925e+01 
+78 1 0.0  1.4244927525e+01  2.8375641675e+00  2.8036863637e+01 
+79 1 0.0  1.1395989211e+01  4.7920427509e-03  3.2086785538e+01 
+80 2 0.0  1.4238799238e+01  2.8820363931e+00  3.2090336900e+01 
+81 2 0.0  1.1420507253e+01  1.8697459157e-02  3.6120652572e+01 
+82 1 0.0  1.4268517750e+01  2.8561106375e+00  3.6168027133e+01 
+83 1 0.0  1.1414591957e+01 -8.2592458544e-02  4.0173253651e+01 
+84 2 0.0  1.4256298422e+01  2.8717039194e+00  4.0140854601e+01 
+85 2 0.0  1.1393721861e+01  5.7236951244e+00  2.0010035088e+01 
+86 1 0.0  1.4257639788e+01  8.4981605285e+00  1.9925047364e+01 
+87 1 0.0  1.1373306754e+01  5.7232945403e+00  2.3983895820e+01 
+88 2 0.0  1.4251016393e+01  8.5961130012e+00  2.4011062539e+01 
+89 2 0.0  1.1392303111e+01  5.6922237034e+00  2.8086502355e+01 
+90 1 0.0  1.4307995467e+01  8.5052796177e+00  2.8127594522e+01 
+91 1 0.0  1.1467787838e+01  5.7303018143e+00  3.2140124452e+01 
+92 2 0.0  1.4223684114e+01  8.5394621152e+00  3.2083417385e+01 
+93 2 0.0  1.1398360231e+01  5.6984501048e+00  3.6109137659e+01 
+94 1 0.0  1.4243599161e+01  8.4926708934e+00  3.6111924268e+01 
+95 1 0.0  1.1387116342e+01  5.7224672938e+00  4.0150551843e+01 
+96 2 0.0  1.4251826367e+01  8.5541300360e+00  4.0169736719e+01 
+97 2 0.0  1.1397087406e+01  1.1432029951e+01  1.9991521329e+01 
+98 1 0.0  1.4222100486e+01  1.4237423386e+01  1.9890837446e+01 
+99 1 0.0  1.1397172085e+01  1.1362254484e+01  2.4106729256e+01 
+100 2 0.0  1.4223050564e+01  1.4272733426e+01  2.4026767277e+01
+101 2 0.0  1.1412415162e+01  1.1398466358e+01  2.8036581274e+01 
+102 1 0.0  1.4265352610e+01  1.4216093689e+01  2.8052093903e+01 
+103 1 0.0  1.1401696599e+01  1.1369599225e+01  3.2083243398e+01 
+104 2 0.0  1.4233083328e+01  1.4215807831e+01  3.2083725032e+01 
+105 3 0.0  1.1446195847e+01  1.1455486685e+01  3.6062830566e+01 
+106 1 0.0  1.4275939497e+01  1.4231407235e+01  3.6076973257e+01 
+107 1 0.0  1.1412436308e+01  1.1399368513e+01  4.0122450030e+01 
+108 2 0.0  1.4206953179e+01  1.4201432515e+01  4.0151366429e+01 
+109 4 0.0  2.7674441650e+00  3.2676547854e+00  1.5266538963e+01 
+110 4 0.0  2.7884963173e+00  3.1844017731e+00  1.0716139442e+01 

examples/interface-LAMMPS/4G-examples/AlAuMgO/lammps-nnp/check-f-diff.sh

@@ -0,0 +1,7 @@
+#!/bin/bash
+
+../../../../../src/interface/lammps-nnp/src/lmp_mpi -in md.lmp 2>err.out
+grep ") q" log.lammps | awk '{print $NF}' | sort -n > q.dat
+paste q.dat ../nnp-predict/q.dat | \
+awk 'function abs(x){return ((x < 0.0) ? -x : x)} {err=$1-$2; max=abs(err) < max ? max: abs(err); print $1-$2} END {print "MAX = ", max}'
+echo "NIT = $(cat err.out | grep "eqeq-iter" | wc -l)"