!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001 Supported species : Ga In N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 64.81208907137326 Forces: 1 3.49554081e+00 -1.40417355e+01 -1.03291585e+01 2 -3.61932311e+00 2.95727530e+00 -1.35262249e+01 3 2.54504373e+00 -1.10288142e+01 -4.30560439e+00 4 -1.51504324e+01 1.23543033e+01 8.42114663e+00 5 2.03612754e+00 -1.38841624e+01 -2.51615733e+00 6 6.76219938e+00 1.60427408e+00 -8.43016573e+00 7 1.73878492e+00 -6.97281808e+00 -2.27259092e+01 8 -5.43743014e+00 -1.57731093e+01 5.52488315e+00 9 -1.13577374e+01 -2.79847118e+00 -6.76726018e+00 10 3.36669332e+00 1.62431758e+01 -1.05137058e+01 11 3.22782737e+00 -4.66149949e+00 -7.21923800e+00 12 -1.53352243e+01 1.43434917e+01 2.17517935e+00 13 -7.97256441e+00 -1.43291000e+01 -2.55838076e+01 14 6.35470769e+00 6.41774911e+00 -2.12016199e+00 15 2.31746142e+01 1.05356076e+01 3.68907312e+00 16 -9.76523070e-01 1.21966265e+01 3.86210778e-01 17 -1.58641573e+01 -7.43786189e+00 -5.60497138e+00 18 7.12685054e+00 7.00552414e+00 -7.71741283e+00 19 1.67780787e+00 -1.09075672e+01 1.22002320e+01 20 -7.92393328e+00 6.15560996e+00 1.16269567e+01 21 -1.42429064e+01 -2.14614760e+01 1.19244261e+01 22 2.80876194e+01 2.10925640e+01 1.82003667e+01 23 1.72238755e+00 -1.91018736e+00 2.41221643e+00 24 3.85203040e+00 6.03077631e-01 7.81409295e+00 25 -6.21938909e+00 -1.53604692e+01 -1.22506137e+01 26 6.91652279e+00 1.37086740e+01 -1.25316780e+01 27 1.09340176e+01 -1.54314478e+01 7.25065514e+00 28 -3.29486845e+01 2.42586110e+01 2.97922261e+01 29 2.82137304e+00 -1.11023931e+01 1.30495494e+01 30 1.51565610e+01 1.29254850e+01 5.72840672e-01 31 2.78034818e+00 -7.73404911e+00 3.85511049e+00 32 3.27124819e+00 1.24331126e+01 1.32469038e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ga (Configuration in file "config-T-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 64.81208907137326 Forces: 1 3.49554081e+00 -1.40417355e+01 -1.03291585e+01 2 -3.61932311e+00 2.95727530e+00 -1.35262249e+01 3 2.54504373e+00 -1.10288142e+01 -4.30560439e+00 4 -1.51504324e+01 1.23543033e+01 8.42114663e+00 5 2.03612754e+00 -1.38841624e+01 -2.51615733e+00 6 6.76219938e+00 1.60427408e+00 -8.43016573e+00 7 1.73878492e+00 -6.97281808e+00 -2.27259092e+01 8 -5.43743014e+00 -1.57731093e+01 5.52488315e+00 9 -1.13577374e+01 -2.79847118e+00 -6.76726018e+00 10 3.36669332e+00 1.62431758e+01 -1.05137058e+01 11 3.22782737e+00 -4.66149949e+00 -7.21923800e+00 12 -1.53352243e+01 1.43434917e+01 2.17517935e+00 13 -7.97256441e+00 -1.43291000e+01 -2.55838076e+01 14 6.35470769e+00 6.41774911e+00 -2.12016199e+00 15 2.31746142e+01 1.05356076e+01 3.68907312e+00 16 -9.76523070e-01 1.21966265e+01 3.86210778e-01 17 -1.58641573e+01 -7.43786189e+00 -5.60497138e+00 18 7.12685054e+00 7.00552414e+00 -7.71741283e+00 19 1.67780787e+00 -1.09075672e+01 1.22002320e+01 20 -7.92393328e+00 6.15560996e+00 1.16269567e+01 21 -1.42429064e+01 -2.14614760e+01 1.19244261e+01 22 2.80876194e+01 2.10925640e+01 1.82003667e+01 23 1.72238755e+00 -1.91018736e+00 2.41221643e+00 24 3.85203040e+00 6.03077631e-01 7.81409295e+00 25 -6.21938909e+00 -1.53604692e+01 -1.22506137e+01 26 6.91652279e+00 1.37086740e+01 -1.25316780e+01 27 1.09340176e+01 -1.54314478e+01 7.25065514e+00 28 -3.29486845e+01 2.42586110e+01 2.97922261e+01 29 2.82137304e+00 -1.11023931e+01 1.30495494e+01 30 1.51565610e+01 1.29254850e+01 5.72840672e-01 31 2.78034818e+00 -7.73404911e+00 3.85511049e+00 32 3.27124819e+00 1.24331126e+01 1.32469038e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = In (Configuration in file "config-F-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 475.3462861391577 Forces: 1 -1.08414129e+01 -2.87674216e+00 -8.85002733e+00 2 -2.82553434e+01 4.55861159e+01 -6.57262561e+01 3 -5.04740287e+01 -7.15335596e+01 4.08451485e+01 4 -6.60875597e+00 6.68076789e-01 -2.34133192e+00 5 1.03544965e+01 -5.86774411e+01 -6.90855172e+01 6 4.19122419e+01 -2.49152756e+01 -5.20467699e+01 7 2.93851340e+01 -1.17618017e+01 9.64305316e+00 8 1.54603550e+01 6.87092241e+00 6.86277606e+01 9 -4.64036518e+01 -3.07612324e+01 -1.73791659e+01 10 2.77106352e+01 4.83539239e+01 -2.35519895e+01 11 -6.39104714e+00 1.73311839e+01 2.46668552e+01 12 -2.54388284e-01 1.01033979e+01 1.99560181e+00 13 -1.87154147e+00 3.34615623e+01 -4.22840393e+01 14 9.18603869e+00 1.53191295e+01 -1.48333274e+01 15 1.45146076e+01 2.09439047e+01 6.42465112e+01 16 -2.77064823e+01 7.83407691e+00 -2.36132556e+01 17 -1.42334579e+01 -1.88159684e+01 1.75714154e+00 18 -3.97973604e+01 -1.09950861e+01 -3.07535469e+01 19 -9.72262129e+00 -2.45329227e+01 2.53767405e+01 20 -1.90631610e+01 -8.15141494e+00 1.90166159e+01 21 1.56636795e+01 -2.62155996e+01 -2.85103234e+01 22 4.03161031e+01 -6.00214905e+00 -5.68393837e+01 23 1.45892960e+01 -7.75336202e+00 3.32757029e+01 24 -1.69090992e+00 1.96575372e+01 8.88775650e+01 25 -8.08173807e+01 -6.50352524e+01 -5.43244412e+01 26 6.72815675e+01 2.42798294e+01 -4.62600798e+01 27 2.87123407e+01 1.60908484e+01 6.46436591e+01 28 -5.87956439e+01 8.28350978e+01 8.63586733e+01 29 4.75412585e+01 -2.36964165e+00 -4.23404907e+01 30 3.37490314e+01 1.06455863e+01 2.34107941e+01 31 2.50571445e+01 -9.34030239e+00 5.95904457e+00 32 -1.85067432e+01 1.97565583e+01 2.00390788e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = In (Configuration in file "config-T-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 475.3462861391577 Forces: 1 -1.08414129e+01 -2.87674216e+00 -8.85002733e+00 2 -2.82553434e+01 4.55861159e+01 -6.57262561e+01 3 -5.04740287e+01 -7.15335596e+01 4.08451485e+01 4 -6.60875597e+00 6.68076789e-01 -2.34133192e+00 5 1.03544965e+01 -5.86774411e+01 -6.90855172e+01 6 4.19122419e+01 -2.49152756e+01 -5.20467699e+01 7 2.93851340e+01 -1.17618017e+01 9.64305316e+00 8 1.54603550e+01 6.87092241e+00 6.86277606e+01 9 -4.64036518e+01 -3.07612324e+01 -1.73791659e+01 10 2.77106352e+01 4.83539239e+01 -2.35519895e+01 11 -6.39104714e+00 1.73311839e+01 2.46668552e+01 12 -2.54388284e-01 1.01033979e+01 1.99560181e+00 13 -1.87154147e+00 3.34615623e+01 -4.22840393e+01 14 9.18603869e+00 1.53191295e+01 -1.48333274e+01 15 1.45146076e+01 2.09439047e+01 6.42465112e+01 16 -2.77064823e+01 7.83407691e+00 -2.36132556e+01 17 -1.42334579e+01 -1.88159684e+01 1.75714154e+00 18 -3.97973604e+01 -1.09950861e+01 -3.07535469e+01 19 -9.72262129e+00 -2.45329227e+01 2.53767405e+01 20 -1.90631610e+01 -8.15141494e+00 1.90166159e+01 21 1.56636795e+01 -2.62155996e+01 -2.85103234e+01 22 4.03161031e+01 -6.00214905e+00 -5.68393837e+01 23 1.45892960e+01 -7.75336202e+00 3.32757029e+01 24 -1.69090992e+00 1.96575372e+01 8.88775650e+01 25 -8.08173807e+01 -6.50352524e+01 -5.43244412e+01 26 6.72815675e+01 2.42798294e+01 -4.62600798e+01 27 2.87123407e+01 1.60908484e+01 6.46436591e+01 28 -5.87956439e+01 8.28350978e+01 8.63586733e+01 29 4.75412585e+01 -2.36964165e+00 -4.23404907e+01 30 3.37490314e+01 1.06455863e+01 2.34107941e+01 31 2.50571445e+01 -9.34030239e+00 5.95904457e+00 32 -1.85067432e+01 1.97565583e+01 2.00390788e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = N (Configuration in file "config-F-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = 169.11602264150275 Forces: 1 2.08490828e+01 -2.49343881e+01 -1.25007596e+00 2 -2.22150974e+01 2.12496483e+01 -1.95499403e+01 3 -9.20019137e+01 1.43879499e+01 3.78102751e+00 4 5.04165097e+01 1.74048177e+01 -1.14057640e+01 5 1.01350606e+01 -1.16466064e+01 -7.20643956e-01 6 1.31294091e+00 -6.46900775e+00 1.05322507e+00 7 -2.42451948e+01 2.77429234e+00 -2.12979938e+01 8 3.60788429e+01 1.71267056e+01 2.01759591e+01 9 1.08921216e+01 -7.37408234e+00 -1.60063723e+01 10 -1.90561807e+01 -7.92363942e+00 1.10541955e+01 11 1.12529325e+01 1.69175120e+01 6.47075707e+01 12 1.31555090e+01 2.59067840e+01 -6.57793570e+00 13 -8.98918850e+00 -2.83014993e+01 4.20065192e+00 14 2.09944290e+01 -3.47909553e+00 -4.38001011e+00 15 2.33837722e+01 4.23421176e+01 -4.11643817e+00 16 -2.21857156e+01 2.49375815e+01 2.83600330e+01 17 2.48344127e+01 -3.94841018e+01 8.50784261e+00 18 -4.00387486e+01 1.88842410e+01 -5.90681145e+01 19 -1.09942087e+01 -2.07222453e+01 -8.36370119e+00 20 -3.89827290e+01 1.73702577e+01 4.77927191e+00 21 1.99829395e+01 -1.56602306e+01 -1.18547100e+01 22 3.91213658e+01 -4.07473958e+01 4.48904322e+01 23 -1.29972798e+01 1.38071431e+01 -6.78033535e+00 24 2.10958651e+01 4.16288762e+01 4.76396132e+01 25 1.93255479e+01 -4.55367888e+01 5.94988419e+01 26 -1.35940059e+01 1.19383319e+01 -2.22621730e+00 27 3.90997912e+01 -1.18686145e+01 -2.63501626e+01 28 -5.45862707e+00 6.33515528e+00 -1.04485879e+01 29 7.15956335e+00 3.63012537e+01 -2.22500009e+01 30 -7.38932253e+00 -4.20921906e+01 -3.10403447e+01 31 -5.54938998e+01 -2.37240100e+01 -3.53656294e+01 32 4.55142531e+00 6.51228496e-01 4.04313422e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = N (Configuration in file "config-T-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = 169.11602264150275 Forces: 1 2.08490828e+01 -2.49343881e+01 -1.25007596e+00 2 -2.22150974e+01 2.12496483e+01 -1.95499403e+01 3 -9.20019137e+01 1.43879499e+01 3.78102751e+00 4 5.04165097e+01 1.74048177e+01 -1.14057640e+01 5 1.01350606e+01 -1.16466064e+01 -7.20643956e-01 6 1.31294091e+00 -6.46900775e+00 1.05322507e+00 7 -2.42451948e+01 2.77429234e+00 -2.12979938e+01 8 3.60788429e+01 1.71267056e+01 2.01759591e+01 9 1.08921216e+01 -7.37408234e+00 -1.60063723e+01 10 -1.90561807e+01 -7.92363942e+00 1.10541955e+01 11 1.12529325e+01 1.69175120e+01 6.47075707e+01 12 1.31555090e+01 2.59067840e+01 -6.57793570e+00 13 -8.98918850e+00 -2.83014993e+01 4.20065192e+00 14 2.09944290e+01 -3.47909553e+00 -4.38001011e+00 15 2.33837722e+01 4.23421176e+01 -4.11643817e+00 16 -2.21857156e+01 2.49375815e+01 2.83600330e+01 17 2.48344127e+01 -3.94841018e+01 8.50784261e+00 18 -4.00387486e+01 1.88842410e+01 -5.90681145e+01 19 -1.09942087e+01 -2.07222453e+01 -8.36370119e+00 20 -3.89827290e+01 1.73702577e+01 4.77927191e+00 21 1.99829395e+01 -1.56602306e+01 -1.18547100e+01 22 3.91213658e+01 -4.07473958e+01 4.48904322e+01 23 -1.29972798e+01 1.38071431e+01 -6.78033535e+00 24 2.10958651e+01 4.16288762e+01 4.76396132e+01 25 1.93255479e+01 -4.55367888e+01 5.94988419e+01 26 -1.35940059e+01 1.19383319e+01 -2.22621730e+00 27 3.90997912e+01 -1.18686145e+01 -2.63501626e+01 28 -5.45862707e+00 6.33515528e+00 -1.04485879e+01 29 7.15956335e+00 3.63012537e+01 -2.22500009e+01 30 -7.38932253e+00 -4.20921906e+01 -3.10403447e+01 31 -5.54938998e+01 -2.37240100e+01 -3.53656294e+01 32 4.55142531e+00 6.51228496e-01 4.04313422e-01 MIXED STRUCTURE (pbc=False)-- Species = Ga In N (Configuration in file "config-F-GaInN.xyz") ----------------------------------------------------------------------------------------------------- Energy = 223.2283997249941 Forces: 1 -3.23428695e+01 -5.87340620e+01 -4.42646954e+01 2 2.29941489e+01 -2.50405331e+01 -5.85523259e+01 3 -4.87500565e+01 3.07029245e+00 4.71937381e+00 4 -5.02737704e+01 -1.34226694e+01 3.17563808e+01 5 2.15590445e+01 -3.26606968e+01 -1.61536538e+01 6 1.64503972e+01 3.60074430e+00 -9.86274558e+00 7 1.08054447e+01 -2.35378875e+01 -1.68317000e+01 8 3.42179772e+01 7.23901701e+00 1.73063082e+01 9 -4.91129169e+01 8.16930057e+00 -2.03038077e+01 10 1.78206173e+00 1.37263390e+01 -5.65903111e+00 11 4.47985587e+01 3.40140776e+01 2.36026739e+01 12 -3.73415339e+01 3.09065726e+01 -1.69664522e+01 13 3.65671527e+01 1.71803142e+01 -1.74946263e+01 14 -1.01113112e-01 -3.77888982e+00 2.83127569e+00 15 2.59774729e+01 -1.30650806e+01 -2.45049272e+01 16 -4.45521821e+01 2.09589909e+01 -4.79882233e+00 17 -9.53427042e+00 -2.53865727e+01 7.48171137e+00 18 -5.25242445e+00 -2.90093146e+01 -1.77715437e+01 19 2.01335991e+01 1.89238487e+01 -1.04209963e+01 20 -1.19484840e+01 3.61934004e+00 2.10048296e+01 21 5.80188395e+00 -7.42612302e+00 1.92633671e+01 22 9.76144548e+00 1.82197926e+01 1.62763227e+01 23 -2.36495179e+00 3.84513491e+00 -2.60148603e+00 24 9.25075467e+00 -2.21079582e+01 2.83396222e+01 25 -1.78064182e+01 1.53042109e+01 1.58994049e+01 26 2.04827016e+01 9.58922005e+00 2.60571265e+01 27 5.00319119e+00 1.63732723e+01 1.09166210e+01 28 -1.36364475e+00 4.28863030e+00 1.93237331e-01 29 -1.09997780e+01 -6.65905182e+00 2.03916982e-01 30 3.30668327e+01 2.03214950e+01 1.62318044e+01 31 1.10232329e+01 -8.74273269e-01 1.27203562e+01 32 -7.93148594e+00 1.23525194e+01 1.13824808e+01 MIXED STRUCTURE (pbc=True)-- Species = Ga In N (Configuration in file "config-T-GaInN.xyz") ----------------------------------------------------------------------------------------------------- Energy = 295.46930156986906 Forces: 1 -1.99399531e+01 -4.63998408e-01 -6.56399696e+01 2 2.52592335e+00 -1.09189401e+01 -4.31874101e+01 3 -5.90797301e+01 -7.58022128e+00 6.28121776e+00 4 2.57623799e+00 -2.78851836e+01 -6.36648924e+00 5 1.70612649e+01 -4.40277646e+01 -9.91161196e+00 6 -1.37910807e+00 -7.36029531e+00 -4.77061685e+00 7 3.17816813e+00 -8.54687234e+00 -1.64129306e+01 8 4.71024209e+01 3.32951508e+00 1.32201188e+01 9 -4.57373335e+01 2.16219801e+01 3.95675936e+00 10 -1.40694914e+01 -7.40909521e+00 -2.49982667e+00 11 3.56721033e+01 3.99378453e+01 3.71073289e+01 12 -1.11212829e+01 -1.07106157e+01 2.56539483e+01 13 2.87614157e+01 1.98531961e+01 -1.31711950e+01 14 2.72750928e+01 -2.38248256e+01 6.52401138e+00 15 1.89959069e+01 -1.79443931e+01 -2.16491022e+01 16 -4.31850856e+01 2.24011479e+01 -3.48569870e+00 17 5.94920365e+00 -2.18160441e+01 1.45489714e+01 18 -6.19347151e+00 -1.94076093e+01 -1.29737035e+01 19 1.07770120e+01 5.77892671e+01 -1.99523474e+01 20 -6.08302174e+00 -7.03665003e+00 -1.20675978e+01 21 3.23063622e+00 -1.70271855e+01 2.10035898e+01 22 -6.48383173e+01 -1.00221804e+00 2.32268930e+01 23 1.26343215e+00 1.63209994e+01 -8.80261378e+00 24 6.98653685e+00 -1.28845827e+01 4.52916531e+00 25 1.27868569e+01 3.68400357e+01 2.71718204e+01 26 1.09718490e+01 1.63167267e+00 2.80247141e+01 27 1.27533974e+01 9.00794870e+00 -1.32565965e+01 28 1.14837515e+00 -1.22874071e+01 1.93038981e+01 29 -7.22086737e+00 -4.88044027e+00 -3.42136271e-01 30 2.39005911e+01 1.24301471e+01 1.41952208e+01 31 1.63865400e+01 3.58640705e+01 2.36953603e+01 32 -1.04553018e+01 -1.40134836e+01 -1.39531716e+01 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory