!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 Supported species : Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -23.393550477471532 Forces: 1 -2.18354630e+00 -6.13079042e+00 -6.85501492e+00 2 -4.01350395e+00 6.18518048e+00 -3.21317246e+00 3 4.09287542e+00 -4.87195625e+00 -2.33661851e+00 4 -3.50112459e+00 5.86703866e+00 3.97481991e+00 5 3.11333612e+00 -8.57407918e+00 -2.07035156e+00 6 2.31700517e+00 2.83030518e+00 -2.77948448e+00 7 6.13159056e+00 -1.21661216e+01 -1.04359999e+01 8 -7.50649061e+00 -7.50544018e+00 -3.65338088e+00 9 -4.46717349e+00 -6.51797633e+00 -9.29305483e+00 10 -2.49144035e+00 1.04589325e+01 -1.05856642e+01 11 -5.67908319e+00 -5.11015985e+00 2.59419798e+00 12 -5.66248989e+00 6.87493333e+00 6.30958556e+00 13 -2.85477036e+00 -9.32150950e+00 -1.97663940e+01 14 4.42752750e+00 6.35999637e+00 -4.20073730e+00 15 1.75507618e+01 -7.42589998e+00 2.22658634e+00 16 1.96457717e+00 1.51847986e+01 7.03144339e+00 17 -1.27629556e+01 -8.39665861e+00 -4.02871662e+00 18 6.99240003e+00 9.64704459e+00 -1.38145549e+00 19 1.65684554e+00 -1.28132188e+01 5.40126749e+00 20 -5.49168108e+00 6.85151489e+00 7.53519505e+00 21 -9.14399009e+00 -7.18497672e+00 2.99589045e+00 22 1.08527719e+01 1.11901824e+01 8.02545000e+00 23 2.53112764e+00 -9.27524376e-01 4.77983380e+00 24 6.05041286e+00 7.22194870e+00 4.31732351e+00 25 -1.05974868e+01 -8.13475413e+00 -1.11609232e+01 26 -1.35462769e+00 1.13408961e+01 -7.97620178e+00 27 7.00564798e+00 -1.59308203e+01 1.12924690e+01 28 -1.23593510e+01 1.33921963e+01 8.40599441e+00 29 -4.11547500e+00 -5.31429157e+00 4.97038130e+00 30 5.78610983e+00 9.02896100e+00 4.60363192e+00 31 9.00648259e+00 -5.58978403e+00 5.90475646e+00 32 4.70571777e+00 9.48203273e+00 9.36834352e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -23.393550477471532 Forces: 1 -2.18354630e+00 -6.13079042e+00 -6.85501492e+00 2 -4.01350395e+00 6.18518048e+00 -3.21317246e+00 3 4.09287542e+00 -4.87195625e+00 -2.33661851e+00 4 -3.50112459e+00 5.86703866e+00 3.97481991e+00 5 3.11333612e+00 -8.57407918e+00 -2.07035156e+00 6 2.31700517e+00 2.83030518e+00 -2.77948448e+00 7 6.13159056e+00 -1.21661216e+01 -1.04359999e+01 8 -7.50649061e+00 -7.50544018e+00 -3.65338088e+00 9 -4.46717349e+00 -6.51797633e+00 -9.29305483e+00 10 -2.49144035e+00 1.04589325e+01 -1.05856642e+01 11 -5.67908319e+00 -5.11015985e+00 2.59419798e+00 12 -5.66248989e+00 6.87493333e+00 6.30958556e+00 13 -2.85477036e+00 -9.32150950e+00 -1.97663940e+01 14 4.42752750e+00 6.35999637e+00 -4.20073730e+00 15 1.75507618e+01 -7.42589998e+00 2.22658634e+00 16 1.96457717e+00 1.51847986e+01 7.03144339e+00 17 -1.27629556e+01 -8.39665861e+00 -4.02871662e+00 18 6.99240003e+00 9.64704459e+00 -1.38145549e+00 19 1.65684554e+00 -1.28132188e+01 5.40126749e+00 20 -5.49168108e+00 6.85151489e+00 7.53519505e+00 21 -9.14399009e+00 -7.18497672e+00 2.99589045e+00 22 1.08527719e+01 1.11901824e+01 8.02545000e+00 23 2.53112764e+00 -9.27524376e-01 4.77983380e+00 24 6.05041286e+00 7.22194870e+00 4.31732351e+00 25 -1.05974868e+01 -8.13475413e+00 -1.11609232e+01 26 -1.35462769e+00 1.13408961e+01 -7.97620178e+00 27 7.00564798e+00 -1.59308203e+01 1.12924690e+01 28 -1.23593510e+01 1.33921963e+01 8.40599441e+00 29 -4.11547500e+00 -5.31429157e+00 4.97038130e+00 30 5.78610983e+00 9.02896100e+00 4.60363192e+00 31 9.00648259e+00 -5.58978403e+00 5.90475646e+00 32 4.70571777e+00 9.48203273e+00 9.36834352e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==38977== Memcheck, a memory error detector ==38977== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==38977== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==38977== Command: python runner2.py SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 ==38977== ==39314== Warning: invalid file descriptor 255988 in syscall close() ==39314== Warning: invalid file descriptor 255989 in syscall close() ==39314== Warning: invalid file descriptor 255990 in syscall close() ==39314== Warning: invalid file descriptor 255991 in syscall close() ==39314== Use --log-fd= to select an alternative log fd. ==39314== Warning: invalid file descriptor 255992 in syscall close() ==39314== Warning: invalid file descriptor 255993 in syscall close() ==38977== ==38977== HEAP SUMMARY: ==38977== in use at exit: 2,257,559 bytes in 1,700 blocks ==38977== total heap usage: 46,686 allocs, 44,986 frees, 52,896,879 bytes allocated ==38977== ==38977== LEAK SUMMARY: ==38977== definitely lost: 0 bytes in 0 blocks ==38977== indirectly lost: 0 bytes in 0 blocks ==38977== possibly lost: 180,827 bytes in 103 blocks ==38977== still reachable: 2,076,700 bytes in 1,596 blocks ==38977== of which reachable via heuristic: ==38977== stdstring : 38 bytes in 1 blocks ==38977== suppressed: 32 bytes in 1 blocks ==38977== Rerun with --leak-check=full to see details of leaked memory ==38977== ==38977== For lists of detected and suppressed errors, rerun with: -s ==38977== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7843 from 556) ================================================================================ 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.