!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : TIDP_RajanWarnerCurtin_2016E_User01__MO_971845881377_000 Supported species : user01 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = user01 (Configuration in file "config-F-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11586.765236008821 Forces: 1 9.19977708e+00 2.76410216e+00 8.99453572e+00 2 -1.81430071e+02 9.57454677e+02 -5.56449739e+02 3 -5.06097984e+04 -7.81618558e+04 -3.04819713e+04 4 -5.04242937e+01 -1.26777196e+02 5.89515312e+01 5 -3.62781116e+02 -1.22492937e+03 3.75775018e+02 6 4.52198965e+00 1.76664026e+00 -5.67847064e+00 7 -9.88846661e+02 -2.51902504e+04 -7.90659040e+01 8 1.23766670e+03 2.53565978e+04 1.53556123e+02 9 -1.33743928e+02 -1.48451102e+00 -7.17201987e+02 10 -3.61283697e+03 3.54506169e+03 -8.64417394e+03 11 8.42602346e+02 -1.01596289e+03 -1.82478385e+03 12 -6.37886162e+02 2.58841672e+02 -8.57268042e+00 13 -1.21895444e+03 -1.26574435e+03 -9.37879617e+02 14 1.37314485e+03 1.66380746e+03 -4.57604833e+03 15 -1.50397509e+01 -5.69516724e+02 3.17234683e+03 16 4.24318638e+03 -2.91330901e+03 8.67211712e+03 17 -1.14535226e+02 -1.97384252e+01 1.37544163e+02 18 5.07302344e+04 7.81869995e+04 3.03391680e+04 19 7.65149620e+00 -4.51056757e+01 -2.21638323e+01 20 -1.99301330e+01 3.08910141e+01 5.78178083e+00 21 -2.49415530e+01 -1.45419559e+00 6.03005144e+00 22 3.23350988e+02 -8.53944067e-01 1.74917654e+02 23 6.94208772e+00 -1.15170190e+00 8.66707857e+00 24 1.49633485e+01 1.47437034e+01 1.41111183e+00 25 -7.31212333e+02 2.19528668e+02 2.35315254e+03 26 1.26796610e+03 3.22141216e+03 -3.79681837e+03 27 6.15891906e+03 -9.10100968e+03 -2.49663105e+03 28 -8.94547288e+03 6.59732664e+03 4.68333978e+03 29 -3.82949106e+03 -5.23546620e+03 1.16517569e+03 30 3.68330059e+03 5.50077597e+03 1.13134781e+03 31 7.50311121e+00 -9.44087861e-01 -7.48760292e+00 32 1.56617172e+03 -6.82417516e+02 1.70664981e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = user01 (Configuration in file "config-T-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11586.765236008821 Forces: 1 9.19977708e+00 2.76410216e+00 8.99453572e+00 2 -1.81430071e+02 9.57454677e+02 -5.56449739e+02 3 -5.06097984e+04 -7.81618558e+04 -3.04819713e+04 4 -5.04242937e+01 -1.26777196e+02 5.89515312e+01 5 -3.62781116e+02 -1.22492937e+03 3.75775018e+02 6 4.52198965e+00 1.76664026e+00 -5.67847064e+00 7 -9.88846661e+02 -2.51902504e+04 -7.90659040e+01 8 1.23766670e+03 2.53565978e+04 1.53556123e+02 9 -1.33743928e+02 -1.48451102e+00 -7.17201987e+02 10 -3.61283697e+03 3.54506169e+03 -8.64417394e+03 11 8.42602346e+02 -1.01596289e+03 -1.82478385e+03 12 -6.37886162e+02 2.58841672e+02 -8.57268042e+00 13 -1.21895444e+03 -1.26574435e+03 -9.37879617e+02 14 1.37314485e+03 1.66380746e+03 -4.57604833e+03 15 -1.50397509e+01 -5.69516724e+02 3.17234683e+03 16 4.24318638e+03 -2.91330901e+03 8.67211712e+03 17 -1.14535226e+02 -1.97384252e+01 1.37544163e+02 18 5.07302344e+04 7.81869995e+04 3.03391680e+04 19 7.65149620e+00 -4.51056757e+01 -2.21638323e+01 20 -1.99301330e+01 3.08910141e+01 5.78178083e+00 21 -2.49415530e+01 -1.45419559e+00 6.03005144e+00 22 3.23350988e+02 -8.53944067e-01 1.74917654e+02 23 6.94208772e+00 -1.15170190e+00 8.66707857e+00 24 1.49633485e+01 1.47437034e+01 1.41111183e+00 25 -7.31212333e+02 2.19528668e+02 2.35315254e+03 26 1.26796610e+03 3.22141216e+03 -3.79681837e+03 27 6.15891906e+03 -9.10100968e+03 -2.49663105e+03 28 -8.94547288e+03 6.59732664e+03 4.68333978e+03 29 -3.82949106e+03 -5.23546620e+03 1.16517569e+03 30 3.68330059e+03 5.50077597e+03 1.13134781e+03 31 7.50311121e+00 -9.44087861e-01 -7.48760292e+00 32 1.56617172e+03 -6.82417516e+02 1.70664981e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==6505== Memcheck, a memory error detector ==6505== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==6505== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==6505== Command: python runner2.py TIDP_RajanWarnerCurtin_2016E_User01__MO_971845881377_000 ==6505== ==7143== Warning: invalid file descriptor 1048564 in syscall close() ==7143== Warning: invalid file descriptor 1048565 in syscall close() ==7143== Warning: invalid file descriptor 1048566 in syscall close() ==7143== Warning: invalid file descriptor 1048567 in syscall close() ==7143== Use --log-fd= to select an alternative log fd. ==7143== Warning: invalid file descriptor 1048568 in syscall close() ==7143== Warning: invalid file descriptor 1048569 in syscall close() ==7144== Warning: invalid file descriptor 1048564 in syscall close() ==7144== Warning: invalid file descriptor 1048565 in syscall close() ==7144== Warning: invalid file descriptor 1048566 in syscall close() ==7144== Warning: invalid file descriptor 1048567 in syscall close() ==7144== Use --log-fd= to select an alternative log fd. ==7144== Warning: invalid file descriptor 1048568 in syscall close() ==7144== Warning: invalid file descriptor 1048569 in syscall close() ==7150== Warning: invalid file descriptor 1048564 in syscall close() ==7150== Warning: invalid file descriptor 1048565 in syscall close() ==7150== Warning: invalid file descriptor 1048566 in syscall close() ==7150== Warning: invalid file descriptor 1048567 in syscall close() ==7150== Use --log-fd= to select an alternative log fd. ==7150== Warning: invalid file descriptor 1048568 in syscall close() ==7150== Warning: invalid file descriptor 1048569 in syscall close() ==7152== Warning: invalid file descriptor 1048564 in syscall close() ==7152== Warning: invalid file descriptor 1048565 in syscall close() ==7152== Warning: invalid file descriptor 1048566 in syscall close() ==7152== Warning: invalid file descriptor 1048567 in syscall close() ==7152== Use --log-fd= to select an alternative log fd. ==7152== Warning: invalid file descriptor 1048568 in syscall close() ==7152== Warning: invalid file descriptor 1048569 in syscall close() ==7154== Warning: invalid file descriptor 1048564 in syscall close() ==7154== Warning: invalid file descriptor 1048565 in syscall close() ==7154== Warning: invalid file descriptor 1048566 in syscall close() ==7154== Warning: invalid file descriptor 1048567 in syscall close() ==7154== Use --log-fd= to select an alternative log fd. ==7154== Warning: invalid file descriptor 1048568 in syscall close() ==7154== Warning: invalid file descriptor 1048569 in syscall close() ==7156== Warning: invalid file descriptor 1048564 in syscall close() ==7156== Warning: invalid file descriptor 1048565 in syscall close() ==7156== Warning: invalid file descriptor 1048566 in syscall close() ==7156== Warning: invalid file descriptor 1048567 in syscall close() ==7156== Use --log-fd= to select an alternative log fd. ==7156== Warning: invalid file descriptor 1048568 in syscall close() ==7156== Warning: invalid file descriptor 1048569 in syscall close() ==6505== ==6505== HEAP SUMMARY: ==6505== in use at exit: 1,718,292 bytes in 1,321 blocks ==6505== total heap usage: 31,373 allocs, 30,052 frees, 38,089,735 bytes allocated ==6505== ==6505== LEAK SUMMARY: ==6505== definitely lost: 0 bytes in 0 blocks ==6505== indirectly lost: 0 bytes in 0 blocks ==6505== possibly lost: 178,943 bytes in 97 blocks ==6505== still reachable: 1,539,349 bytes in 1,224 blocks ==6505== suppressed: 0 bytes in 0 blocks ==6505== Rerun with --leak-check=full to see details of leaked memory ==6505== ==6505== For counts of detected and suppressed errors, rerun with: -v ==6505== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16340 from 601) ================================================================================ 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.