Model Extended KIM ID = === Verification check vc-memory-leak start (2018-06-18 19:21:02) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_001 Supported species : C Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6015.88517152 Forces: 1 -2.23024481e+02 -6.42224854e+02 -3.47319466e+02 2 -1.03060941e+02 -7.53497804e+01 -6.54429632e+02 3 -1.22546368e+00 -4.71121585e+02 -1.08317776e+02 4 -4.31904130e+02 3.58902387e+02 5.32912730e+00 5 1.10648138e+02 -5.95621384e+02 -2.73182988e+02 6 2.09599415e+02 -3.59214971e+01 -2.36746104e+02 7 8.95605853e+01 -4.46091478e+02 -2.33204113e+02 8 5.67129307e+02 -5.63252923e+02 -9.19271469e+01 9 -1.49188118e+02 -4.51210374e+01 -1.07993059e+03 10 1.84563977e+00 8.42382104e+02 -6.74113350e+02 11 -8.42358850e+02 -1.45383163e+02 -5.61992772e+02 12 -9.31428272e+02 5.32293852e+02 4.36523569e+02 13 -3.05599791e+02 -4.49378308e+02 -1.21295748e+03 14 5.00118480e+02 5.41260538e+02 -3.80894383e+02 15 1.53362850e+03 1.00293892e+02 1.23785330e+02 16 9.04151731e+01 1.10566969e+03 2.96449879e+02 17 -5.56049888e+02 -2.07953555e+02 -2.58852869e+01 18 -4.14766382e+02 -8.04766723e+02 3.87143532e+02 19 1.54048786e+02 -4.01256748e+02 2.96483691e+02 20 -2.01087390e+02 1.58976967e+02 2.71400771e+02 21 -8.84692495e+01 -6.79360816e+02 3.10114210e+02 22 7.04990800e+02 2.51897569e+02 -5.32432171e+01 23 2.76584280e+02 -5.23308678e+01 3.93273013e+02 24 6.23140583e+01 -7.97293035e+01 3.26042277e+02 25 -7.62898385e+02 3.35515550e+02 2.89579672e+02 26 -2.42914737e+02 9.75019010e+02 -3.03769688e+02 27 1.88800418e+02 -5.55367115e+02 3.42640623e+02 28 -1.07403810e+03 7.59447106e+02 3.53561307e+02 29 2.08286159e+02 -2.28707203e+02 4.70011896e+02 30 5.59030553e+02 3.38145392e+02 2.58682138e+01 31 7.73320357e+02 -4.22225133e+01 6.61993878e+02 32 2.97693533e+02 2.21356800e+02 1.24771300e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6015.88517152 Forces: 1 -2.23024481e+02 -6.42224854e+02 -3.47319466e+02 2 -1.03060941e+02 -7.53497804e+01 -6.54429632e+02 3 -1.22546368e+00 -4.71121585e+02 -1.08317776e+02 4 -4.31904130e+02 3.58902387e+02 5.32912730e+00 5 1.10648138e+02 -5.95621384e+02 -2.73182988e+02 6 2.09599415e+02 -3.59214971e+01 -2.36746104e+02 7 8.95605853e+01 -4.46091478e+02 -2.33204113e+02 8 5.67129307e+02 -5.63252923e+02 -9.19271469e+01 9 -1.49188118e+02 -4.51210374e+01 -1.07993059e+03 10 1.84563977e+00 8.42382104e+02 -6.74113350e+02 11 -8.42358850e+02 -1.45383163e+02 -5.61992772e+02 12 -9.31428272e+02 5.32293852e+02 4.36523569e+02 13 -3.05599791e+02 -4.49378308e+02 -1.21295748e+03 14 5.00118480e+02 5.41260538e+02 -3.80894383e+02 15 1.53362850e+03 1.00293892e+02 1.23785330e+02 16 9.04151731e+01 1.10566969e+03 2.96449879e+02 17 -5.56049888e+02 -2.07953555e+02 -2.58852869e+01 18 -4.14766382e+02 -8.04766723e+02 3.87143532e+02 19 1.54048786e+02 -4.01256748e+02 2.96483691e+02 20 -2.01087390e+02 1.58976967e+02 2.71400771e+02 21 -8.84692495e+01 -6.79360816e+02 3.10114210e+02 22 7.04990800e+02 2.51897569e+02 -5.32432171e+01 23 2.76584280e+02 -5.23308678e+01 3.93273013e+02 24 6.23140583e+01 -7.97293035e+01 3.26042277e+02 25 -7.62898385e+02 3.35515550e+02 2.89579672e+02 26 -2.42914737e+02 9.75019010e+02 -3.03769688e+02 27 1.88800418e+02 -5.55367115e+02 3.42640623e+02 28 -1.07403810e+03 7.59447106e+02 3.53561307e+02 29 2.08286159e+02 -2.28707203e+02 4.70011896e+02 30 5.59030553e+02 3.38145392e+02 2.58682138e+01 31 7.73320357e+02 -4.22225133e+01 6.61993878e+02 32 2.97693533e+02 2.21356800e+02 1.24771300e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 528.207677252 Forces: 1 -1.21872260e+02 -5.79839409e+01 -9.73490915e+01 2 4.01919883e+01 4.93883159e+01 -6.28550420e+01 3 1.00374939e+02 -5.88116225e+01 1.08141952e+02 4 -4.39837696e+01 8.64791137e+01 -9.67936745e+01 5 -7.28657256e+00 -1.93292519e+01 -3.39220244e+01 6 5.47817903e+01 -1.50148779e+01 -5.59100420e+01 7 1.37529402e+02 -8.13223134e+00 -8.52470734e+01 8 -5.79097344e+01 -6.91620802e+01 2.09636488e+01 9 -5.73304897e+01 -2.30890681e+01 -3.04890050e+01 10 -5.38286209e+01 9.07356517e+01 -6.25174023e+01 11 6.08701298e+01 -5.39634518e+01 -8.78773760e+00 12 -8.33050019e+01 9.76922562e+01 1.40020263e+00 13 5.86363776e+01 -6.80105244e+01 -7.44056273e+01 14 1.85909394e+01 8.60721600e+00 -8.04299176e+00 15 6.01849931e+01 7.95568064e+01 -3.23444405e+01 16 3.05012177e+01 7.50735298e+01 5.46219753e+01 17 -2.47328392e+01 -1.01443102e+02 1.04472781e+02 18 -1.11827574e+02 -7.78763704e+00 -1.25715664e+02 19 -1.60497068e+02 -1.62661412e+02 8.00131312e+01 20 -3.91692593e+01 -6.87260513e+00 3.37539101e+01 21 -1.18755050e+02 -4.64496969e+01 6.47891639e+01 22 5.52297220e+01 -1.10931437e+02 -8.06854686e+01 23 6.50117456e+01 -4.49139835e+01 4.87678564e+01 24 2.01419576e+02 5.83571480e+01 9.07742089e+01 25 -7.27548668e+01 3.11197485e+01 4.23585064e+01 26 -9.76224209e+00 3.49098507e+01 -7.91881982e+00 27 -5.54235123e+01 -2.48653965e+01 8.09133798e+01 28 -2.29505367e+01 1.76752628e+01 6.92861461e+00 29 5.64133963e+01 6.67617757e+01 -5.54490594e+01 30 1.34563716e+01 3.71089297e+01 1.02885035e+00 31 3.46114315e+01 8.27293656e+01 1.43857948e+02 32 5.35853772e+01 6.32273490e+01 3.56470348e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1019.21762117 Forces: 1 -1.36150538e+02 -1.65732371e+01 -6.95517342e+01 2 5.78658860e+01 7.72912408e+01 6.73739731e+01 3 9.60596362e+01 2.33190337e+00 1.06322257e+02 4 1.22144101e+00 8.91552791e+01 -1.13674808e+02 5 -1.05274511e+00 1.29809839e+02 -5.38835574e+01 6 2.79959549e+01 -1.92371801e+01 -2.02411146e+01 7 9.06042758e+01 1.26350598e+01 -1.20156468e+02 8 -5.85368600e+01 -6.77181863e+01 2.18480656e+01 9 -5.89338048e+01 3.81725497e+01 1.22415409e+02 10 -6.49621825e+01 1.45622462e+02 1.21300678e+02 11 6.12703911e+01 -5.54084078e+01 -6.75081818e+00 12 -8.06235772e+01 5.48477555e+01 8.41502880e+00 13 1.36550555e+02 -1.43801334e+02 1.01964679e+02 14 4.39199785e+01 -3.19405754e+01 1.11839750e+01 15 3.89472584e+01 8.13535251e+01 -3.71658914e+01 16 -1.32266407e+00 -5.08460856e+01 1.17397886e+02 17 3.74051364e+01 -9.40536810e+01 1.19116984e+02 18 -1.10737764e+02 -4.05780602e+00 -1.30097511e+02 19 -1.48966877e+02 -1.78227055e+02 -3.34727192e+00 20 -2.96293773e+01 -9.65694701e+01 -8.77856363e+01 21 -8.31793883e+01 1.97242743e+01 6.11026690e+01 22 -1.80908462e+01 -1.07798315e+02 -6.71649496e+01 23 5.58579893e+01 -4.29480361e+01 3.53860803e+01 24 2.10788849e+02 6.57805515e+01 6.64945658e+01 25 -7.56564102e+00 4.08285492e+01 3.07810286e+01 26 -5.43824100e+01 -3.13560253e+01 -5.18035162e+00 27 -8.15035525e+01 -1.24333714e+02 -1.42456215e+02 28 -6.20909674e+01 3.30572085e+01 -9.36737214e+01 29 5.45679148e+01 6.43242728e+01 -6.00443756e+01 30 8.57546062e+00 -9.20684837e+00 2.44799273e+01 31 -1.85581234e+01 1.03438191e+02 1.15755187e+02 32 9.46565932e+01 1.15703297e+02 -1.20163970e+02 MIXED STRUCTURE (pbc=False)-- Species = C Pt (Configuration in file "config-F-CPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 193.071920625 Forces: 1 -2.01946339e+01 -1.89388343e+01 -1.70932973e+01 2 3.02899572e+01 -5.33249469e+00 -4.86801392e+01 3 -9.57474752e-01 -4.73484305e+01 4.51134335e+01 4 -1.32037917e+01 5.73422815e+00 1.04066035e+01 5 8.45099976e+00 -6.49281625e+00 -1.40385112e+01 6 1.34430337e+00 8.56767997e-01 -2.92175984e+00 7 1.06643385e+02 -1.03514164e+02 -3.50656996e+01 8 -8.50199679e+01 1.06224902e+02 -2.94425793e+01 9 -5.31332658e+01 3.38181473e+01 -4.41561068e+00 10 6.45433009e+00 1.66954629e+01 -1.71928886e+01 11 -5.91259742e+01 -1.75882944e+02 -9.45714687e+01 12 -1.34849374e+01 6.94549717e+00 -9.58097772e+00 13 1.04746758e+01 6.67506956e-01 -3.65964142e+00 14 -1.17005212e+00 2.60947946e-01 1.91903392e+00 15 8.85347569e+00 1.84372193e+01 -1.78476277e+01 16 1.38333043e+02 9.18555601e+01 -5.21359984e+01 17 -7.56964025e-01 -1.94184529e-01 -1.47503618e+00 18 -2.71005388e+00 -2.82460068e+00 7.40266493e+00 19 2.64515871e+00 9.46640703e-02 -1.68089896e+00 20 9.13945177e-01 1.88153906e+00 -7.19293169e-01 21 -2.82919428e+01 -5.08599625e+01 4.56824939e+01 22 6.76695906e+01 -9.50903482e+01 -5.77921273e+01 23 1.11128012e-02 -5.65862319e-01 5.26258300e-01 24 -1.01879918e+01 -1.96757467e+01 1.63154230e+01 25 -4.10898791e+01 -5.01176622e+01 -1.49353088e+01 26 -3.31996232e+01 1.22659407e+02 1.08611907e+02 27 -2.58655838e+01 -4.07949347e+01 2.54526091e+01 28 -2.38918200e+01 4.54964729e+01 4.98051136e+01 29 -2.76316301e+01 7.87653812e+00 -2.32383001e+01 30 2.60051596e+01 4.70187256e+01 -2.97475761e+01 31 2.51831738e+01 4.71373761e+01 1.43709304e+02 32 6.64327549e+00 6.39720226e+01 2.12898959e+01 MIXED STRUCTURE (pbc=True)-- Species = C Pt (Configuration in file "config-T-CPt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 437.268345877 Forces: 1 -2.69551352e+01 -2.66990738e+01 -2.37264379e+01 2 4.74645547e+01 -4.06374606e+01 -2.02436111e+01 3 9.73660065e-01 -2.51095507e+01 5.17140182e+01 4 1.36663598e+01 1.58875362e+01 4.58891301e+00 5 1.22419059e+01 -7.78986024e+00 -2.00483685e+01 6 -7.14838468e+00 -4.33222432e+00 1.64354339e+01 7 8.77035886e+01 -1.11107681e+02 -4.92136963e+01 8 -9.86535551e+01 1.09572349e+02 -2.68435550e+01 9 -1.16164563e+02 2.25169590e+01 6.00625138e+01 10 8.34309864e+00 2.98907917e+01 -1.11315974e+01 11 -5.72363517e+01 -1.79845336e+02 -8.89055165e+01 12 -7.31746514e+00 1.03114478e+00 -4.37980696e+01 13 3.16049541e+01 1.04133598e+00 3.41336317e+01 14 3.33779673e+00 7.84006948e+00 1.15152783e+01 15 -8.99564497e+00 1.96176926e+01 -4.99266332e+01 16 1.40524096e+02 6.85960845e+01 -5.30011178e+01 17 1.42854493e+01 1.46697172e+01 1.05423175e+01 18 1.33910288e+01 -2.63218116e+00 5.80285771e+00 19 2.37464982e+01 3.46612775e+01 -3.35983514e+00 20 3.80697823e+00 -1.58757916e+01 -4.70358197e+00 21 -3.88421791e+01 -2.59331104e+01 4.56198936e+01 22 8.42051704e+00 -1.33056752e+02 -6.54300819e+01 23 -6.28401139e-01 1.02202936e+01 9.91390930e+00 24 -1.23566246e+01 -3.69112571e+01 2.38892515e+00 25 1.57847249e+02 -1.06700744e+02 -3.83601569e+01 26 -2.65160094e+01 1.05870015e+02 1.10694907e+02 27 1.95172164e+01 -9.36158607e+00 -6.86903703e+01 28 2.82631979e+01 3.47903022e+01 1.17504229e+02 29 -4.65754871e+01 3.23236770e+00 -2.82403798e+01 30 -1.50060815e+02 1.27110496e+02 -6.65604855e+01 31 -1.35870223e+01 4.24412212e+01 1.69923695e+02 32 -4.10051039e+00 7.70029558e+01 1.13429715e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==5626== Memcheck, a memory error detector ==5626== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==5626== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==5626== Command: python runner2.py Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_001 ==5626== ==5626== ==5626== HEAP SUMMARY: ==5626== in use at exit: 4,117,721 bytes in 5,868 blocks ==5626== total heap usage: 94,659 allocs, 88,791 frees, 64,884,250 bytes allocated ==5626== ==5626== LEAK SUMMARY: ==5626== definitely lost: 0 bytes in 0 blocks ==5626== indirectly lost: 0 bytes in 0 blocks ==5626== possibly lost: 172,751 bytes in 105 blocks ==5626== still reachable: 3,944,970 bytes in 5,763 blocks ==5626== suppressed: 0 bytes in 0 blocks ==5626== Rerun with --leak-check=full to see details of leaked memory ==5626== ==5626== For counts of detected and suppressed errors, rerun with: -v ==5626== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2411 from 124) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected. === Verification check vc-memory-leak end (2018-06-18 19:21:23) ===