!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_HighCutoff_Rb__MO_908110223949_001 Supported species : Rb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Rb (Configuration in file "config-F-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 456.210161174 Forces: 1 -9.73801050e+00 -7.60943512e+00 -1.03386824e+01 2 -1.59089326e+00 -2.43571186e+00 -1.45560945e+01 3 -3.32908690e+00 -1.46057675e+01 -1.50778022e+00 4 -1.39579314e+01 8.69358552e-01 -2.14569061e+00 5 2.84710583e+00 -1.33179146e+01 -1.00737768e+01 6 9.58017111e+00 -2.65596380e+00 -1.15447724e+01 7 1.18380115e+01 -1.16391144e+01 -4.55612241e+00 8 2.98032624e+00 -2.28407801e+00 -2.30902117e+00 9 -9.30976918e+00 9.98853451e-01 -1.26895609e+01 10 -3.11488390e+00 1.28234758e+01 -1.05679941e+01 11 -4.65985506e+00 1.01240129e+00 -2.79738048e+00 12 -1.20886203e+01 9.12012966e+00 -1.87048780e+00 13 3.64031151e+00 1.37168243e+00 -1.56197116e+01 14 8.43050684e+00 7.94440163e+00 -7.63386694e+00 15 1.45299858e+01 2.71797279e+00 -2.47878929e+00 16 2.92662963e+00 1.51951086e+01 -1.70917281e+00 17 -1.19043855e+01 -8.44218418e+00 2.47867170e+00 18 -3.43811484e+00 -3.26033515e+00 3.94381345e+00 19 -2.35973170e+00 -1.16069102e+01 1.01333456e+01 20 -9.34701554e+00 -1.03525144e+00 9.64712691e+00 21 2.93531039e+00 -1.41412800e+01 4.40086720e+00 22 1.50774000e+01 -1.83181199e+00 3.87052525e+00 23 8.69056679e+00 -5.25278745e+00 9.41277202e+00 24 1.76605683e+00 -1.40133826e+00 1.36581623e+01 25 -1.27967629e+01 2.10355916e+00 2.01602526e+00 26 -2.69856134e+00 1.46027704e+01 2.93485077e+00 27 -3.46251092e+00 6.20309324e-01 1.27607576e+01 28 -9.23545611e+00 7.05577525e+00 6.79760159e+00 29 3.59718686e+00 2.88913108e+00 5.54534084e+00 30 1.08343983e+01 1.05214306e+01 2.68930272e+00 31 1.04496625e+01 2.03146468e+00 1.05239424e+01 32 2.90795931e+00 9.64205922e+00 1.15857988e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rb (Configuration in file "config-T-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 416.721768443 Forces: 1 5.57105684e-01 -1.35315404e+00 -1.50537879e+00 2 6.29639770e-01 3.63430996e+00 -2.03470400e+00 3 1.56981248e+00 -5.17122644e-01 3.11613309e+00 4 5.89254266e-01 5.89286660e+00 1.84820554e+00 5 8.23139456e-01 -5.50766350e-02 -1.91509934e+00 6 -2.31757420e+00 4.94427980e+00 4.06917998e-02 7 -3.19190148e-01 -2.07791265e+00 -7.11123281e-01 8 -1.95573507e+00 2.46956341e+00 1.28071425e+00 9 -2.21036491e+00 -4.10594601e+00 -4.59829434e-02 10 -1.30238258e-01 1.49820999e-01 -1.93843654e+00 11 -1.79542788e+00 -2.39350513e+00 1.54049660e+00 12 -1.01916495e+00 -2.07551347e+00 2.77965086e+00 13 6.15655376e-01 -3.31191315e+00 -3.70940998e+00 14 -1.27187643e+00 -8.54065491e-01 -1.75776226e+00 15 3.35368146e+00 -1.73048180e+00 1.48513532e+00 16 1.27354307e+00 1.09447513e+00 3.01563753e+00 17 2.46755973e+00 -2.13287908e+00 2.32562528e-01 18 9.40677229e-01 3.59381649e+00 5.72106530e-01 19 8.90369315e-01 1.90521384e-01 4.32896245e-01 20 3.67623647e+00 5.91791504e+00 -1.43487727e+00 21 -1.64319825e+00 -1.01956030e+00 1.48208441e+00 22 -8.25185239e-01 6.02105431e+00 1.91060251e+00 23 -4.11943746e+00 -1.85216807e+00 -1.29022226e+00 24 -1.55284013e-01 3.02131671e+00 -1.53901647e+00 25 -2.15727846e+00 -3.03907973e+00 4.78609655e-02 26 4.04687725e-01 1.96896186e-01 -7.47554152e-01 27 1.14283200e+00 -4.25345160e+00 -1.74644928e+00 28 -1.47784621e+00 -6.97615914e-01 -1.52221597e+00 29 -9.01082023e-03 -1.94335567e+00 2.34114842e+00 30 2.07581734e-01 -1.46681092e+00 6.03810101e-01 31 9.07731655e-01 -2.37494475e+00 -4.46438308e-02 32 1.35730488e+00 1.27721037e-01 -7.86860341e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==23901== Memcheck, a memory error detector ==23901== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==23901== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==23901== Command: python runner2.py Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Rb__MO_908110223949_001 ==23901== ==23901== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==23901== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==23901== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==23901== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23901== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23901== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23901== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23901== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23901== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23901== ==23901== HEAP SUMMARY: ==23901== in use at exit: 4,036,487 bytes in 5,770 blocks ==23901== total heap usage: 81,601 allocs, 75,831 frees, 82,325,034 bytes allocated ==23901== ==23901== LEAK SUMMARY: ==23901== definitely lost: 0 bytes in 0 blocks ==23901== indirectly lost: 0 bytes in 0 blocks ==23901== possibly lost: 162,838 bytes in 96 blocks ==23901== still reachable: 3,873,649 bytes in 5,674 blocks ==23901== suppressed: 0 bytes in 0 blocks ==23901== Rerun with --leak-check=full to see details of leaked memory ==23901== ==23901== For counts of detected and suppressed errors, rerun with: -v ==23901== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2390 from 157) ================================================================================ 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.