Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:02:02) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Al__MO_279544746097_001 Supported species : Al random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 193.908361154 Forces: 1 -1.43601141e+01 -1.10461700e+01 -1.62970547e+01 2 -7.86781769e-01 1.03949012e+01 -2.33155659e+01 3 1.00231022e+00 -2.27422646e+01 9.66641000e+00 4 -2.04806905e+01 9.31597724e+00 2.70568630e+00 5 1.83296365e+01 -1.94457922e+01 -1.60168158e+01 6 7.34268396e+00 -4.18658557e+00 -1.05547756e+01 7 1.39422947e+01 -3.36712113e+01 -2.66920426e+01 8 -6.71344696e+00 5.78279794e+00 -3.70295402e+00 9 -1.85439127e+01 -7.16584105e+00 -2.61247345e+01 10 -5.24502429e+00 2.80534507e+01 -1.97297924e+01 11 1.29719192e+00 -6.73023941e+00 8.49961649e+00 12 -1.38319337e+01 1.49650109e+01 5.07717702e+00 13 9.14124296e+00 -1.19510078e+01 -2.47550654e+01 14 8.26634013e+00 7.64503384e+00 -4.73167218e+00 15 2.20718041e+01 3.45891187e+00 1.18855229e+00 16 1.42631922e+01 2.65827415e+01 -5.43589572e-01 17 -1.82936450e+01 -1.11573619e+01 4.49751201e+00 18 1.15507977e-01 7.51353461e+00 1.05710338e+01 19 1.21486250e+00 -1.27853418e+01 1.16075280e+01 20 -8.88579476e+00 4.43969621e+00 6.63080022e+00 21 -8.04532792e+00 -1.93265109e+01 5.84772015e+00 22 2.43430750e+01 2.01758404e+01 1.96519277e+01 23 9.64703324e+00 -6.80294826e+00 8.29761352e+00 24 -4.36525169e+00 5.53270980e+00 1.17366217e+01 25 -1.95920615e+01 -4.73346952e+00 8.15995335e+00 26 -1.28287678e+01 2.64848625e+01 6.55100266e+00 27 4.80818306e+00 -1.59850135e+01 1.25195765e+01 28 -1.42929163e+01 1.31430904e+01 4.60926090e+00 29 5.50388025e-01 -1.82721822e+01 6.62178031e+00 30 1.38070969e+01 1.52605819e+01 -3.21211089e+00 31 1.33310036e+01 -7.76648031e+00 1.38933309e+01 32 2.79182192e+00 1.50192791e+01 1.73430697e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 182.499219036 Forces: 1 3.56920024e+00 -1.15679221e+01 2.00093852e+00 2 -4.24784118e+00 1.06479239e+01 -1.12928822e+01 3 -1.40859467e+00 -4.98626933e+00 9.88083281e+00 4 -3.70707901e-02 1.05759258e+01 -8.82347402e-01 5 2.77934197e+01 1.23447751e+01 -5.60064891e+00 6 -8.40990319e+00 9.22027915e+00 8.56191609e+00 7 -4.41587624e-01 -2.79313576e+01 -2.73600765e+01 8 -6.37806513e+00 5.20248808e+00 -3.80413554e+00 9 -2.10975566e+01 -1.27429638e+01 6.88452959e+00 10 -1.95894513e+01 1.62992856e-01 -4.05422576e+00 11 6.94933578e-01 -6.48710148e+00 8.86056460e+00 12 1.55133535e+00 2.23877850e+00 1.44779222e+01 13 1.13022530e+01 -1.64233581e+01 -6.08013230e+00 14 -1.29225867e+01 1.40288112e-01 -6.72803481e+00 15 1.25082250e+01 3.51715648e+00 1.04374426e+00 16 1.67477582e+01 1.28438631e+01 1.65997564e+00 17 6.29767234e+00 -1.35012472e+01 5.81326962e+00 18 7.29432926e-02 7.19145874e+00 1.11955645e+01 19 1.75990960e+00 1.88457454e+00 2.93664151e+00 20 1.76278151e+01 2.03531598e+01 -1.01826067e+01 21 -6.86805836e+00 -3.74249168e+00 6.82393601e+00 22 -6.46323318e-01 2.94073365e+01 2.25407393e+01 23 -1.38461796e+01 -1.44636243e+01 -3.23851179e+00 24 -4.65604395e+00 5.11964994e+00 -7.77591228e+00 25 -1.32861949e+01 -4.50176143e+00 8.01584472e+00 26 -1.28108006e+01 1.03494881e+01 6.03433677e+00 27 1.02169384e+01 -2.18492223e+01 -1.69364658e+01 28 -8.97559645e+00 8.58075292e+00 -7.42825900e+00 29 1.18417445e+00 -1.87109297e+01 7.00450977e+00 30 4.20292429e+00 1.38268230e+00 -5.76540228e+00 31 8.57450107e+00 -4.47206004e+00 3.27710556e+00 32 1.15178507e+01 1.02167352e+01 -9.88273016e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==20052== Memcheck, a memory error detector ==20052== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==20052== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==20052== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Al__MO_279544746097_001 ==20052== ==20052== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==20052== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==20052== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==20052== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==20052== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==20052== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==20052== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==20052== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==20052== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==20052== ==20052== HEAP SUMMARY: ==20052== in use at exit: 4,046,698 bytes in 5,782 blocks ==20052== total heap usage: 58,231 allocs, 52,449 frees, 45,350,803 bytes allocated ==20052== ==20052== LEAK SUMMARY: ==20052== definitely lost: 0 bytes in 0 blocks ==20052== indirectly lost: 0 bytes in 0 blocks ==20052== possibly lost: 162,838 bytes in 96 blocks ==20052== still reachable: 3,883,860 bytes in 5,686 blocks ==20052== suppressed: 0 bytes in 0 blocks ==20052== Rerun with --leak-check=full to see details of leaked memory ==20052== ==20052== For counts of detected and suppressed errors, rerun with: -v ==20052== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2390 from 159) ================================================================================ 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 (2017-12-16 10:03:31) ===