From 59d323bb69ae3a3538f304843a8ff4e7471cdac2 Mon Sep 17 00:00:00 2001 From: Kartick Ramakrishnan Date: Mon, 30 May 2022 07:45:33 +0530 Subject: [PATCH] modified GPUtests with new output --- .../real/accuracyBenchmarks/output_MD_0 | 278 +++++----- .../real/accuracyBenchmarks/output_MD_1 | 484 ++++++++--------- .../real/accuracyBenchmarks/output_MD_2 | 494 +++++++++--------- .../jobscripts/matrixlabgpu18Tasks6GPUs.slurm | 26 +- 4 files changed, 641 insertions(+), 641 deletions(-) diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_0 b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_0 index 341d8220e..54bdd7dc8 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_0 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_0 @@ -68,50 +68,50 @@ RestartFlag: 0 Initialising Velocities of species no: 0 mass in amu: 2.698153900000000149e+01Velocity Deviation6.686781056205393092e-02 Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 59 iterations. +SCF iterations converged to the specified tolerance after: 74 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51517183 + Total energy: -73.51498554 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.000000,0.000000,0.000000 -AtomId 1: 0.000000,0.000000,0.000000 -AtomId 2: 0.000000,0.000000,0.000000 -AtomId 3: 0.000000,0.000000,0.000000 -AtomId 4: 0.000000,0.000000,0.000000 -AtomId 5: 0.000000,0.000000,0.000000 +AtomId 0: 0.000000,0.000001,0.000001 +AtomId 1: 0.000001,0.000002,0.000001 +AtomId 2: 0.000000,0.000001,0.000001 +AtomId 3: 0.000000,0.000002,0.000002 +AtomId 4: 0.000000,0.000001,0.000001 +AtomId 5: 0.000000,0.000001,0.000001 AtomId 6: 0.000000,0.000000,0.000000 -AtomId 7: 0.000000,0.000000,0.000000 -AtomId 8: 0.000000,0.000000,0.000000 -AtomId 9: 0.000000,0.000000,0.000000 -AtomId 10: 0.000000,0.000000,0.000000 -AtomId 11: 0.000000,0.000000,0.000000 -AtomId 12: 0.000000,0.000000,0.000000 -AtomId 13: 0.000000,0.000000,0.000000 -AtomId 14: 0.000000,0.000000,0.000000 -AtomId 15: 0.000000,0.000000,0.000000 -AtomId 16: 0.000000,0.000000,0.000000 -AtomId 17: 0.000000,0.000000,0.000000 -AtomId 18: 0.000000,0.000000,0.000000 -AtomId 19: 0.000000,0.000000,0.000000 -AtomId 20: 0.000000,0.000000,0.000000 -AtomId 21: 0.000000,0.000000,0.000000 -AtomId 22: 0.000000,0.000000,0.000000 -AtomId 23: 0.000000,0.000000,0.000000 -AtomId 24: 0.000000,0.000000,0.000000 -AtomId 25: 0.000000,0.000000,0.000000 -AtomId 26: 0.000000,0.000000,0.000000 -AtomId 27: 0.000000,0.000000,0.000000 -AtomId 28: 0.000000,0.000000,0.000000 -AtomId 29: 0.000000,0.000000,0.000000 -AtomId 30: 0.000000,0.000000,0.000000 -AtomId 31: 0.000000,0.000000,0.000000 +AtomId 7: 0.000000,0.000002,0.000001 +AtomId 8: 0.000000,0.000001,0.000001 +AtomId 9: 0.000000,0.000001,0.000001 +AtomId 10: 0.000001,0.000000,0.000000 +AtomId 11: 0.000000,0.000002,0.000001 +AtomId 12: 0.000000,0.000001,0.000001 +AtomId 13: 0.000001,0.000000,0.000001 +AtomId 14: 0.000001,0.000000,0.000000 +AtomId 15: 0.000001,0.000002,0.000000 +AtomId 16: 0.000000,0.000002,0.000001 +AtomId 17: 0.000001,0.000002,0.000001 +AtomId 18: 0.000000,0.000001,0.000001 +AtomId 19: 0.000000,0.000001,0.000002 +AtomId 20: 0.000000,0.000001,0.000001 +AtomId 21: 0.000000,0.000000,0.000001 +AtomId 22: 0.000000,0.000001,0.000001 +AtomId 23: 0.000001,0.000001,0.000001 +AtomId 24: 0.000000,0.000002,0.000001 +AtomId 25: 0.000001,0.000002,0.000001 +AtomId 26: 0.000000,0.000001,0.000001 +AtomId 27: 0.000000,0.000001,0.000000 +AtomId 28: 0.000000,0.000002,0.000001 +AtomId 29: 0.000001,0.000000,0.000001 +AtomId 30: 0.000001,0.000002,0.000001 +AtomId 31: 0.000000,0.000001,0.000000 -------------------------------------------------------------------------------------------- ---------------MD STEP 0 ------------------ Temperature from velocities: 1400.00 - Total Energy in Ha at timeIndex -73.34650 + Total Energy in Ha at timeIndex -73.34631 ---------------MDNVE() called------------------ Finite element mesh information @@ -134,46 +134,46 @@ SCF iterations converged to the specified tolerance after: 12 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51492112 + Total energy: -73.51450047 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.000704,0.000466,0.001070 -AtomId 1: 0.000420,0.000144,0.000099 -AtomId 2: 0.000518,0.000436,0.000122 -AtomId 3: 0.000256,0.000561,0.000077 -AtomId 4: 0.000740,0.000593,0.000210 -AtomId 5: 0.000042,0.000325,0.000783 -AtomId 6: 0.000411,0.000767,0.000020 -AtomId 7: 0.000674,0.000735,0.000348 -AtomId 8: 0.000281,0.000415,0.000605 -AtomId 9: 0.000137,0.000127,0.000188 -AtomId 10: 0.000342,0.000108,0.000578 -AtomId 11: 0.000660,0.000871,0.000235 -AtomId 12: 0.000197,0.000231,0.000306 -AtomId 13: 0.000070,0.001080,0.000410 -AtomId 14: 0.000015,0.000016,0.000678 -AtomId 15: 0.000066,0.000416,0.000521 -AtomId 16: 0.000110,0.000116,0.000951 -AtomId 17: 0.000242,0.000228,0.000633 -AtomId 18: 0.000538,0.000418,0.000144 -AtomId 19: 0.000805,0.000581,0.000079 -AtomId 20: 0.000005,0.000541,0.000351 -AtomId 21: 0.000779,0.000515,0.000456 -AtomId 22: 0.000871,0.000988,0.000060 -AtomId 23: 0.000832,0.000779,0.000446 -AtomId 24: 0.000247,0.000177,0.001236 -AtomId 25: 0.000450,0.000807,0.000215 -AtomId 26: 0.000523,0.000246,0.000022 -AtomId 27: 0.000460,0.000009,0.000424 -AtomId 28: 0.000774,0.000240,0.000547 -AtomId 29: 0.000152,0.000458,0.000184 -AtomId 30: 0.000492,0.000013,0.000656 -AtomId 31: 0.000271,0.000046,0.000741 +AtomId 0: 0.000711,0.000470,0.001078 +AtomId 1: 0.000426,0.000143,0.000102 +AtomId 2: 0.000525,0.000439,0.000124 +AtomId 3: 0.000257,0.000566,0.000073 +AtomId 4: 0.000748,0.000600,0.000211 +AtomId 5: 0.000048,0.000328,0.000791 +AtomId 6: 0.000412,0.000771,0.000020 +AtomId 7: 0.000683,0.000741,0.000354 +AtomId 8: 0.000284,0.000419,0.000607 +AtomId 9: 0.000133,0.000128,0.000188 +AtomId 10: 0.000344,0.000106,0.000582 +AtomId 11: 0.000665,0.000878,0.000232 +AtomId 12: 0.000195,0.000235,0.000313 +AtomId 13: 0.000075,0.001089,0.000416 +AtomId 14: 0.000018,0.000019,0.000685 +AtomId 15: 0.000067,0.000421,0.000524 +AtomId 16: 0.000115,0.000112,0.000965 +AtomId 17: 0.000243,0.000228,0.000641 +AtomId 18: 0.000543,0.000425,0.000147 +AtomId 19: 0.000813,0.000586,0.000083 +AtomId 20: 0.000003,0.000545,0.000358 +AtomId 21: 0.000782,0.000522,0.000458 +AtomId 22: 0.000885,0.001001,0.000063 +AtomId 23: 0.000843,0.000783,0.000452 +AtomId 24: 0.000251,0.000181,0.001246 +AtomId 25: 0.000456,0.000814,0.000217 +AtomId 26: 0.000523,0.000252,0.000020 +AtomId 27: 0.000463,0.000009,0.000432 +AtomId 28: 0.000780,0.000241,0.000552 +AtomId 29: 0.000154,0.000462,0.000185 +AtomId 30: 0.000496,0.000010,0.000662 +AtomId 31: 0.000270,0.000047,0.000745 -------------------------------------------------------------------------------------------- ---------------MD STEP 1 ------------------ - Temperature from velocities: 1398.18 - Total Energy in Ha at timeIndex -73.34646 + Temperature from velocities: 1398.16 + Total Energy in Ha at timeIndex -73.34604 Finite element mesh information ------------------------------------------------- @@ -195,46 +195,46 @@ SCF iterations converged to the specified tolerance after: 12 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51406542 + Total energy: -73.51348148 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.001416,0.000917,0.002134 -AtomId 1: 0.000833,0.000270,0.000215 -AtomId 2: 0.001045,0.000886,0.000268 -AtomId 3: 0.000529,0.001124,0.000142 -AtomId 4: 0.001471,0.001233,0.000355 -AtomId 5: 0.000095,0.000664,0.001571 -AtomId 6: 0.000847,0.001537,0.000072 -AtomId 7: 0.001384,0.001547,0.000683 -AtomId 8: 0.000567,0.000810,0.001221 -AtomId 9: 0.000259,0.000246,0.000380 -AtomId 10: 0.000672,0.000180,0.001126 -AtomId 11: 0.001337,0.001728,0.000414 -AtomId 12: 0.000394,0.000452,0.000593 -AtomId 13: 0.000182,0.002144,0.000824 -AtomId 14: 0.000042,0.000039,0.001350 -AtomId 15: 0.000085,0.000816,0.001015 -AtomId 16: 0.000264,0.000216,0.001935 -AtomId 17: 0.000507,0.000483,0.001263 -AtomId 18: 0.001108,0.000844,0.000290 -AtomId 19: 0.001618,0.001159,0.000183 -AtomId 20: 0.000020,0.001086,0.000703 -AtomId 21: 0.001549,0.001001,0.000918 -AtomId 22: 0.001779,0.002036,0.000134 -AtomId 23: 0.001641,0.001546,0.000917 -AtomId 24: 0.000535,0.000338,0.002482 -AtomId 25: 0.000874,0.001607,0.000368 -AtomId 26: 0.001030,0.000452,0.000047 -AtomId 27: 0.000918,0.000009,0.000869 -AtomId 28: 0.001553,0.000531,0.001113 -AtomId 29: 0.000286,0.000923,0.000358 -AtomId 30: 0.000974,0.000049,0.001295 -AtomId 31: 0.000539,0.000083,0.001471 +AtomId 0: 0.001428,0.000920,0.002145 +AtomId 1: 0.000843,0.000269,0.000221 +AtomId 2: 0.001057,0.000889,0.000271 +AtomId 3: 0.000531,0.001133,0.000136 +AtomId 4: 0.001480,0.001243,0.000357 +AtomId 5: 0.000103,0.000667,0.001582 +AtomId 6: 0.000849,0.001544,0.000072 +AtomId 7: 0.001396,0.001553,0.000692 +AtomId 8: 0.000571,0.000817,0.001225 +AtomId 9: 0.000253,0.000248,0.000380 +AtomId 10: 0.000673,0.000178,0.001132 +AtomId 11: 0.001343,0.001735,0.000410 +AtomId 12: 0.000390,0.000458,0.000603 +AtomId 13: 0.000189,0.002155,0.000832 +AtomId 14: 0.000047,0.000044,0.001359 +AtomId 15: 0.000086,0.000822,0.001019 +AtomId 16: 0.000271,0.000209,0.001952 +AtomId 17: 0.000507,0.000483,0.001275 +AtomId 18: 0.001115,0.000854,0.000294 +AtomId 19: 0.001632,0.001167,0.000189 +AtomId 20: 0.000017,0.001092,0.000713 +AtomId 21: 0.001552,0.001011,0.000920 +AtomId 22: 0.001797,0.002051,0.000138 +AtomId 23: 0.001654,0.001551,0.000926 +AtomId 24: 0.000541,0.000345,0.002492 +AtomId 25: 0.000882,0.001618,0.000371 +AtomId 26: 0.001031,0.000460,0.000043 +AtomId 27: 0.000922,0.000009,0.000882 +AtomId 28: 0.001559,0.000532,0.001120 +AtomId 29: 0.000288,0.000929,0.000358 +AtomId 30: 0.000980,0.000047,0.001303 +AtomId 31: 0.000537,0.000085,0.001475 -------------------------------------------------------------------------------------------- ---------------MD STEP 2 ------------------ - Temperature from velocities: 1392.72 - Total Energy in Ha at timeIndex -73.34624 + Temperature from velocities: 1392.66 + Total Energy in Ha at timeIndex -73.34567 Finite element mesh information ------------------------------------------------- @@ -256,44 +256,44 @@ SCF iterations converged to the specified tolerance after: 12 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51271266 + Total energy: -73.51233450 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.002141,0.001354,0.003193 -AtomId 1: 0.001241,0.000376,0.000355 -AtomId 2: 0.001584,0.001344,0.000438 -AtomId 3: 0.000815,0.001689,0.000190 -AtomId 4: 0.002200,0.001925,0.000440 -AtomId 5: 0.000159,0.001014,0.002365 -AtomId 6: 0.001303,0.002307,0.000152 -AtomId 7: 0.002139,0.002440,0.001011 -AtomId 8: 0.000857,0.001185,0.001838 -AtomId 9: 0.000364,0.000360,0.000573 -AtomId 10: 0.000986,0.000213,0.001642 -AtomId 11: 0.002027,0.002574,0.000540 -AtomId 12: 0.000586,0.000667,0.000868 -AtomId 13: 0.000340,0.003196,0.001247 -AtomId 14: 0.000085,0.000072,0.002020 -AtomId 15: 0.000058,0.001201,0.001480 -AtomId 16: 0.000470,0.000294,0.002961 -AtomId 17: 0.000791,0.000760,0.001891 -AtomId 18: 0.001708,0.001285,0.000437 -AtomId 19: 0.002444,0.001733,0.000312 -AtomId 20: 0.000044,0.001634,0.001062 -AtomId 21: 0.002308,0.001460,0.001378 -AtomId 22: 0.002731,0.003153,0.000225 -AtomId 23: 0.002439,0.002300,0.001425 -AtomId 24: 0.000865,0.000485,0.003734 -AtomId 25: 0.001272,0.002401,0.000468 -AtomId 26: 0.001516,0.000621,0.000074 -AtomId 27: 0.001370,0.000002,0.001341 -AtomId 28: 0.002341,0.000871,0.001700 -AtomId 29: 0.000403,0.001393,0.000516 -AtomId 30: 0.001447,0.000105,0.001922 -AtomId 31: 0.000801,0.000111,0.002185 +AtomId 0: 0.002154,0.001358,0.003203 +AtomId 1: 0.001252,0.000375,0.000362 +AtomId 2: 0.001599,0.001349,0.000441 +AtomId 3: 0.000817,0.001698,0.000185 +AtomId 4: 0.002208,0.001936,0.000445 +AtomId 5: 0.000168,0.001018,0.002372 +AtomId 6: 0.001306,0.002315,0.000149 +AtomId 7: 0.002152,0.002444,0.001017 +AtomId 8: 0.000861,0.001193,0.001843 +AtomId 9: 0.000356,0.000362,0.000572 +AtomId 10: 0.000986,0.000212,0.001649 +AtomId 11: 0.002034,0.002577,0.000537 +AtomId 12: 0.000580,0.000672,0.000878 +AtomId 13: 0.000348,0.003205,0.001254 +AtomId 14: 0.000090,0.000076,0.002027 +AtomId 15: 0.000057,0.001205,0.001486 +AtomId 16: 0.000479,0.000286,0.002975 +AtomId 17: 0.000792,0.000760,0.001904 +AtomId 18: 0.001714,0.001294,0.000442 +AtomId 19: 0.002459,0.001742,0.000320 +AtomId 20: 0.000041,0.001641,0.001071 +AtomId 21: 0.002308,0.001468,0.001381 +AtomId 22: 0.002749,0.003165,0.000233 +AtomId 23: 0.002450,0.002306,0.001438 +AtomId 24: 0.000873,0.000495,0.003742 +AtomId 25: 0.001282,0.002412,0.000471 +AtomId 26: 0.001519,0.000629,0.000070 +AtomId 27: 0.001375,0.000001,0.001355 +AtomId 28: 0.002348,0.000874,0.001711 +AtomId 29: 0.000407,0.001399,0.000514 +AtomId 30: 0.001456,0.000105,0.001929 +AtomId 31: 0.000799,0.000113,0.002188 -------------------------------------------------------------------------------------------- ---------------MD STEP 3 ------------------ - Temperature from velocities: 1383.63 - Total Energy in Ha at timeIndex -73.34596 + Temperature from velocities: 1383.52 + Total Energy in Ha at timeIndex -73.34560 MD run completed diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_1 b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_1 index 66b0d379a..90cd9d7fe 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_1 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_1 @@ -68,50 +68,50 @@ RestartFlag: 0 Initialising Velocities of species no: 0 mass in amu: 2.698153900000000149e+01Velocity Deviation6.686781056205393092e-02 Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 62 iterations. +SCF iterations converged to the specified tolerance after: 93 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51517183 + Total energy: -73.51498554 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.000000,0.000000,0.000001 -AtomId 1: 0.000002,0.000002,0.000000 -AtomId 2: 0.000000,0.000001,0.000001 -AtomId 3: 0.000002,0.000000,0.000002 -AtomId 4: 0.000000,0.000000,0.000000 -AtomId 5: 0.000001,0.000002,0.000000 -AtomId 6: 0.000000,0.000001,0.000001 -AtomId 7: 0.000001,0.000000,0.000002 -AtomId 8: 0.000000,0.000000,0.000001 -AtomId 9: 0.000001,0.000002,0.000000 -AtomId 10: 0.000000,0.000001,0.000001 -AtomId 11: 0.000001,0.000000,0.000002 -AtomId 12: 0.000000,0.000000,0.000000 -AtomId 13: 0.000002,0.000002,0.000000 +AtomId 0: 0.000001,0.000000,0.000000 +AtomId 1: 0.000000,0.000001,0.000000 +AtomId 2: 0.000000,0.000001,0.000000 +AtomId 3: 0.000000,0.000000,0.000001 +AtomId 4: 0.000000,0.000000,0.000001 +AtomId 5: 0.000001,0.000003,0.000000 +AtomId 6: 0.000000,0.000000,0.000000 +AtomId 7: 0.000000,0.000000,0.000001 +AtomId 8: 0.000000,0.000001,0.000000 +AtomId 9: 0.000000,0.000000,0.000000 +AtomId 10: 0.000000,0.000001,0.000000 +AtomId 11: 0.000000,0.000000,0.000002 +AtomId 12: 0.000001,0.000001,0.000000 +AtomId 13: 0.000000,0.000003,0.000001 AtomId 14: 0.000000,0.000001,0.000001 -AtomId 15: 0.000002,0.000000,0.000002 -AtomId 16: 0.000000,0.000000,0.000000 -AtomId 17: 0.000002,0.000002,0.000000 -AtomId 18: 0.000000,0.000002,0.000002 -AtomId 19: 0.000002,0.000000,0.000002 -AtomId 20: 0.000000,0.000000,0.000000 -AtomId 21: 0.000001,0.000001,0.000000 -AtomId 22: 0.000000,0.000002,0.000002 -AtomId 23: 0.000001,0.000000,0.000002 +AtomId 15: 0.000000,0.000001,0.000003 +AtomId 16: 0.000002,0.000000,0.000000 +AtomId 17: 0.000000,0.000002,0.000000 +AtomId 18: 0.000000,0.000000,0.000000 +AtomId 19: 0.000000,0.000000,0.000002 +AtomId 20: 0.000001,0.000001,0.000001 +AtomId 21: 0.000000,0.000001,0.000000 +AtomId 22: 0.000000,0.000001,0.000000 +AtomId 23: 0.000000,0.000000,0.000001 AtomId 24: 0.000000,0.000001,0.000000 -AtomId 25: 0.000001,0.000003,0.000000 -AtomId 26: 0.000000,0.000002,0.000002 -AtomId 27: 0.000001,0.000000,0.000002 -AtomId 28: 0.000000,0.000001,0.000000 -AtomId 29: 0.000002,0.000001,0.000000 +AtomId 25: 0.000000,0.000001,0.000000 +AtomId 26: 0.000000,0.000001,0.000001 +AtomId 27: 0.000000,0.000000,0.000001 +AtomId 28: 0.000000,0.000002,0.000001 +AtomId 29: 0.000001,0.000002,0.000001 AtomId 30: 0.000000,0.000002,0.000002 -AtomId 31: 0.000002,0.000000,0.000002 +AtomId 31: 0.000000,0.000001,0.000002 -------------------------------------------------------------------------------------------- ---------------MD STEP 0 ------------------ Temperature from velocities: 1400.00 - Total Energy in Ha at timeIndex -73.34650 + Total Energy in Ha at timeIndex -73.34631 ---------------MDNVE() called------------------ Finite element mesh information @@ -132,46 +132,46 @@ SCF iterations converged to the specified tolerance after: 11 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51492113 + Total energy: -73.51450048 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.000704,0.000466,0.001071 -AtomId 1: 0.000418,0.000144,0.000099 -AtomId 2: 0.000518,0.000437,0.000121 -AtomId 3: 0.000254,0.000561,0.000077 -AtomId 4: 0.000740,0.000593,0.000211 -AtomId 5: 0.000041,0.000325,0.000784 -AtomId 6: 0.000411,0.000768,0.000021 -AtomId 7: 0.000674,0.000736,0.000348 -AtomId 8: 0.000281,0.000414,0.000606 -AtomId 9: 0.000136,0.000127,0.000188 -AtomId 10: 0.000343,0.000109,0.000578 -AtomId 11: 0.000660,0.000870,0.000235 -AtomId 12: 0.000198,0.000230,0.000304 -AtomId 13: 0.000071,0.001079,0.000410 -AtomId 14: 0.000014,0.000015,0.000678 -AtomId 15: 0.000064,0.000417,0.000521 -AtomId 16: 0.000111,0.000116,0.000952 -AtomId 17: 0.000243,0.000228,0.000633 -AtomId 18: 0.000537,0.000418,0.000145 -AtomId 19: 0.000806,0.000582,0.000079 -AtomId 20: 0.000005,0.000541,0.000352 -AtomId 21: 0.000780,0.000514,0.000456 -AtomId 22: 0.000871,0.000988,0.000060 -AtomId 23: 0.000831,0.000779,0.000446 -AtomId 24: 0.000247,0.000177,0.001237 -AtomId 25: 0.000451,0.000806,0.000214 -AtomId 26: 0.000523,0.000247,0.000021 -AtomId 27: 0.000460,0.000009,0.000422 -AtomId 28: 0.000773,0.000240,0.000548 -AtomId 29: 0.000151,0.000459,0.000185 -AtomId 30: 0.000492,0.000012,0.000656 -AtomId 31: 0.000273,0.000046,0.000742 +AtomId 0: 0.000712,0.000469,0.001079 +AtomId 1: 0.000425,0.000142,0.000103 +AtomId 2: 0.000525,0.000439,0.000124 +AtomId 3: 0.000255,0.000567,0.000072 +AtomId 4: 0.000748,0.000600,0.000212 +AtomId 5: 0.000046,0.000329,0.000792 +AtomId 6: 0.000412,0.000772,0.000020 +AtomId 7: 0.000682,0.000741,0.000354 +AtomId 8: 0.000284,0.000419,0.000609 +AtomId 9: 0.000132,0.000128,0.000188 +AtomId 10: 0.000344,0.000107,0.000582 +AtomId 11: 0.000665,0.000877,0.000232 +AtomId 12: 0.000196,0.000235,0.000311 +AtomId 13: 0.000076,0.001089,0.000416 +AtomId 14: 0.000017,0.000018,0.000686 +AtomId 15: 0.000065,0.000421,0.000524 +AtomId 16: 0.000115,0.000112,0.000966 +AtomId 17: 0.000244,0.000228,0.000641 +AtomId 18: 0.000543,0.000425,0.000147 +AtomId 19: 0.000815,0.000586,0.000083 +AtomId 20: 0.000003,0.000545,0.000359 +AtomId 21: 0.000783,0.000521,0.000459 +AtomId 22: 0.000884,0.001001,0.000062 +AtomId 23: 0.000842,0.000784,0.000452 +AtomId 24: 0.000251,0.000181,0.001246 +AtomId 25: 0.000456,0.000814,0.000216 +AtomId 26: 0.000523,0.000253,0.000020 +AtomId 27: 0.000463,0.000009,0.000431 +AtomId 28: 0.000779,0.000241,0.000553 +AtomId 29: 0.000153,0.000463,0.000186 +AtomId 30: 0.000495,0.000009,0.000662 +AtomId 31: 0.000272,0.000047,0.000746 -------------------------------------------------------------------------------------------- ---------------MD STEP 1 ------------------ - Temperature from velocities: 1398.18 - Total Energy in Ha at timeIndex -73.34646 + Temperature from velocities: 1398.16 + Total Energy in Ha at timeIndex -73.34604 Finite element mesh information ------------------------------------------------- @@ -191,47 +191,47 @@ SCF iterations converged to the specified tolerance after: 11 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51406542 + Total energy: -73.51348148 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.001417,0.000917,0.002135 -AtomId 1: 0.000832,0.000270,0.000216 -AtomId 2: 0.001046,0.000886,0.000267 -AtomId 3: 0.000527,0.001125,0.000141 -AtomId 4: 0.001470,0.001233,0.000356 -AtomId 5: 0.000093,0.000664,0.001572 -AtomId 6: 0.000848,0.001539,0.000073 -AtomId 7: 0.001385,0.001548,0.000684 -AtomId 8: 0.000567,0.000810,0.001221 -AtomId 9: 0.000258,0.000247,0.000380 -AtomId 10: 0.000672,0.000181,0.001126 -AtomId 11: 0.001337,0.001728,0.000414 -AtomId 12: 0.000395,0.000452,0.000592 -AtomId 13: 0.000183,0.002144,0.000824 -AtomId 14: 0.000041,0.000037,0.001351 -AtomId 15: 0.000082,0.000816,0.001014 -AtomId 16: 0.000265,0.000215,0.001937 -AtomId 17: 0.000507,0.000482,0.001263 -AtomId 18: 0.001107,0.000846,0.000290 -AtomId 19: 0.001620,0.001160,0.000183 -AtomId 20: 0.000020,0.001086,0.000705 -AtomId 21: 0.001551,0.001000,0.000917 -AtomId 22: 0.001779,0.002037,0.000134 -AtomId 23: 0.001642,0.001546,0.000917 -AtomId 24: 0.000535,0.000338,0.002483 -AtomId 25: 0.000875,0.001607,0.000367 -AtomId 26: 0.001030,0.000453,0.000047 -AtomId 27: 0.000917,0.000009,0.000868 -AtomId 28: 0.001552,0.000531,0.001114 -AtomId 29: 0.000285,0.000924,0.000358 -AtomId 30: 0.000972,0.000048,0.001295 -AtomId 31: 0.000541,0.000083,0.001472 +AtomId 0: 0.001429,0.000920,0.002145 +AtomId 1: 0.000842,0.000268,0.000222 +AtomId 2: 0.001058,0.000890,0.000271 +AtomId 3: 0.000529,0.001133,0.000135 +AtomId 4: 0.001479,0.001243,0.000358 +AtomId 5: 0.000102,0.000667,0.001583 +AtomId 6: 0.000849,0.001545,0.000072 +AtomId 7: 0.001396,0.001554,0.000692 +AtomId 8: 0.000571,0.000817,0.001226 +AtomId 9: 0.000252,0.000249,0.000380 +AtomId 10: 0.000673,0.000178,0.001131 +AtomId 11: 0.001343,0.001734,0.000410 +AtomId 12: 0.000391,0.000458,0.000601 +AtomId 13: 0.000190,0.002154,0.000832 +AtomId 14: 0.000046,0.000042,0.001360 +AtomId 15: 0.000084,0.000822,0.001019 +AtomId 16: 0.000272,0.000209,0.001953 +AtomId 17: 0.000508,0.000483,0.001275 +AtomId 18: 0.001115,0.000856,0.000294 +AtomId 19: 0.001634,0.001167,0.000190 +AtomId 20: 0.000017,0.001092,0.000715 +AtomId 21: 0.001553,0.001010,0.000920 +AtomId 22: 0.001797,0.002052,0.000138 +AtomId 23: 0.001654,0.001552,0.000927 +AtomId 24: 0.000541,0.000345,0.002493 +AtomId 25: 0.000883,0.001618,0.000370 +AtomId 26: 0.001031,0.000461,0.000043 +AtomId 27: 0.000922,0.000008,0.000881 +AtomId 28: 0.001559,0.000532,0.001121 +AtomId 29: 0.000287,0.000929,0.000358 +AtomId 30: 0.000979,0.000046,0.001303 +AtomId 31: 0.000539,0.000085,0.001476 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 2 ------------------ - Temperature from velocities: 1392.73 - Total Energy in Ha at timeIndex -73.34624 + Temperature from velocities: 1392.67 + Total Energy in Ha at timeIndex -73.34567 Finite element mesh information ------------------------------------------------- @@ -251,47 +251,47 @@ SCF iterations converged to the specified tolerance after: 6 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51271259 + Total energy: -73.51233442 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.002144,0.001354,0.003193 -AtomId 1: 0.001242,0.000375,0.000356 -AtomId 2: 0.001585,0.001343,0.000438 -AtomId 3: 0.000814,0.001689,0.000189 -AtomId 4: 0.002200,0.001927,0.000440 -AtomId 5: 0.000159,0.001014,0.002366 -AtomId 6: 0.001301,0.002308,0.000152 -AtomId 7: 0.002141,0.002441,0.001012 -AtomId 8: 0.000856,0.001186,0.001837 -AtomId 9: 0.000363,0.000361,0.000573 -AtomId 10: 0.000985,0.000212,0.001641 -AtomId 11: 0.002026,0.002573,0.000539 -AtomId 12: 0.000585,0.000668,0.000868 -AtomId 13: 0.000342,0.003196,0.001247 -AtomId 14: 0.000085,0.000071,0.002021 -AtomId 15: 0.000056,0.001202,0.001480 -AtomId 16: 0.000472,0.000293,0.002964 -AtomId 17: 0.000791,0.000759,0.001892 -AtomId 18: 0.001707,0.001287,0.000436 -AtomId 19: 0.002446,0.001733,0.000314 -AtomId 20: 0.000043,0.001634,0.001065 -AtomId 21: 0.002308,0.001459,0.001377 -AtomId 22: 0.002733,0.003155,0.000226 -AtomId 23: 0.002441,0.002301,0.001426 -AtomId 24: 0.000865,0.000486,0.003736 -AtomId 25: 0.001273,0.002401,0.000469 -AtomId 26: 0.001515,0.000623,0.000074 -AtomId 27: 0.001370,0.000003,0.001341 -AtomId 28: 0.002342,0.000871,0.001701 -AtomId 29: 0.000402,0.001393,0.000516 -AtomId 30: 0.001447,0.000102,0.001922 -AtomId 31: 0.000803,0.000110,0.002185 +AtomId 0: 0.002156,0.001358,0.003204 +AtomId 1: 0.001252,0.000374,0.000364 +AtomId 2: 0.001600,0.001348,0.000442 +AtomId 3: 0.000815,0.001699,0.000183 +AtomId 4: 0.002208,0.001937,0.000446 +AtomId 5: 0.000168,0.001018,0.002373 +AtomId 6: 0.001305,0.002316,0.000149 +AtomId 7: 0.002154,0.002445,0.001018 +AtomId 8: 0.000861,0.001193,0.001842 +AtomId 9: 0.000355,0.000364,0.000572 +AtomId 10: 0.000985,0.000212,0.001649 +AtomId 11: 0.002034,0.002577,0.000537 +AtomId 12: 0.000580,0.000674,0.000878 +AtomId 13: 0.000349,0.003205,0.001255 +AtomId 14: 0.000090,0.000075,0.002028 +AtomId 15: 0.000056,0.001206,0.001486 +AtomId 16: 0.000481,0.000285,0.002978 +AtomId 17: 0.000792,0.000760,0.001905 +AtomId 18: 0.001713,0.001296,0.000442 +AtomId 19: 0.002461,0.001742,0.000322 +AtomId 20: 0.000040,0.001641,0.001074 +AtomId 21: 0.002309,0.001468,0.001380 +AtomId 22: 0.002750,0.003167,0.000233 +AtomId 23: 0.002452,0.002307,0.001439 +AtomId 24: 0.000874,0.000496,0.003743 +AtomId 25: 0.001283,0.002412,0.000472 +AtomId 26: 0.001518,0.000632,0.000069 +AtomId 27: 0.001375,0.000002,0.001356 +AtomId 28: 0.002348,0.000874,0.001713 +AtomId 29: 0.000405,0.001399,0.000514 +AtomId 30: 0.001455,0.000102,0.001930 +AtomId 31: 0.000801,0.000112,0.002187 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 3 ------------------ - Temperature from velocities: 1383.63 - Total Energy in Ha at timeIndex -73.34596 + Temperature from velocities: 1383.52 + Total Energy in Ha at timeIndex -73.34560 Finite element mesh information ------------------------------------------------- @@ -311,47 +311,47 @@ SCF iterations converged to the specified tolerance after: 6 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51105171 + Total energy: -73.51088504 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.002883,0.001780,0.004247 -AtomId 1: 0.001648,0.000457,0.000525 -AtomId 2: 0.002139,0.001806,0.000633 -AtomId 3: 0.001107,0.002254,0.000215 -AtomId 4: 0.002935,0.002677,0.000471 -AtomId 5: 0.000237,0.001376,0.003165 -AtomId 6: 0.001770,0.003074,0.000257 -AtomId 7: 0.002951,0.003419,0.001330 -AtomId 8: 0.001148,0.001541,0.002450 -AtomId 9: 0.000448,0.000468,0.000764 -AtomId 10: 0.001280,0.000203,0.002125 -AtomId 11: 0.002725,0.003407,0.000614 -AtomId 12: 0.000768,0.000877,0.001135 -AtomId 13: 0.000550,0.004237,0.001682 -AtomId 14: 0.000149,0.000115,0.002689 -AtomId 15: 0.000017,0.001576,0.001919 -AtomId 16: 0.000740,0.000345,0.004043 -AtomId 17: 0.001095,0.001054,0.002521 -AtomId 18: 0.002331,0.001743,0.000585 -AtomId 19: 0.003286,0.002303,0.000474 -AtomId 20: 0.000074,0.002186,0.001440 -AtomId 21: 0.003051,0.001891,0.001834 -AtomId 22: 0.003738,0.004351,0.000338 -AtomId 23: 0.003238,0.003039,0.001982 -AtomId 24: 0.001238,0.000623,0.004992 -AtomId 25: 0.001646,0.003187,0.000521 -AtomId 26: 0.001975,0.000761,0.000101 -AtomId 27: 0.001816,0.000011,0.001843 -AtomId 28: 0.003141,0.001260,0.002311 -AtomId 29: 0.000504,0.001865,0.000656 -AtomId 30: 0.001914,0.000170,0.002538 -AtomId 31: 0.001059,0.000125,0.002879 +AtomId 0: 0.002895,0.001783,0.004253 +AtomId 1: 0.001656,0.000457,0.000531 +AtomId 2: 0.002155,0.001813,0.000636 +AtomId 3: 0.001108,0.002264,0.000211 +AtomId 4: 0.002939,0.002685,0.000479 +AtomId 5: 0.000241,0.001380,0.003168 +AtomId 6: 0.001777,0.003081,0.000253 +AtomId 7: 0.002962,0.003416,0.001334 +AtomId 8: 0.001153,0.001549,0.002455 +AtomId 9: 0.000439,0.000471,0.000763 +AtomId 10: 0.001282,0.000204,0.002131 +AtomId 11: 0.002734,0.003406,0.000611 +AtomId 12: 0.000759,0.000883,0.001144 +AtomId 13: 0.000558,0.004244,0.001688 +AtomId 14: 0.000157,0.000119,0.002693 +AtomId 15: 0.000016,0.001578,0.001924 +AtomId 16: 0.000750,0.000339,0.004050 +AtomId 17: 0.001094,0.001054,0.002531 +AtomId 18: 0.002336,0.001751,0.000590 +AtomId 19: 0.003301,0.002312,0.000482 +AtomId 20: 0.000070,0.002192,0.001447 +AtomId 21: 0.003052,0.001899,0.001837 +AtomId 22: 0.003747,0.004352,0.000347 +AtomId 23: 0.003242,0.003040,0.001995 +AtomId 24: 0.001247,0.000634,0.004995 +AtomId 25: 0.001657,0.003197,0.000525 +AtomId 26: 0.001982,0.000770,0.000096 +AtomId 27: 0.001823,0.000012,0.001857 +AtomId 28: 0.003141,0.001263,0.002320 +AtomId 29: 0.000509,0.001871,0.000652 +AtomId 30: 0.001926,0.000174,0.002543 +AtomId 31: 0.001051,0.000129,0.002883 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 4 ------------------ - Temperature from velocities: 1370.90 - Total Energy in Ha at timeIndex -73.34581 + Temperature from velocities: 1370.75 + Total Energy in Ha at timeIndex -73.34566 Finite element mesh information ------------------------------------------------- @@ -371,47 +371,47 @@ SCF iterations converged to the specified tolerance after: 6 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.50910290 + Total energy: -73.50900532 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.003637,0.002196,0.005292 -AtomId 1: 0.002053,0.000516,0.000725 -AtomId 2: 0.002708,0.002270,0.000854 -AtomId 3: 0.001403,0.002818,0.000217 -AtomId 4: 0.003685,0.003489,0.000453 -AtomId 5: 0.000327,0.001748,0.003967 -AtomId 6: 0.002245,0.003831,0.000382 -AtomId 7: 0.003823,0.004482,0.001642 -AtomId 8: 0.001441,0.001878,0.003052 -AtomId 9: 0.000511,0.000569,0.000950 -AtomId 10: 0.001555,0.000150,0.002574 -AtomId 11: 0.003432,0.004228,0.000636 -AtomId 12: 0.000935,0.001084,0.001400 -AtomId 13: 0.000814,0.005269,0.002132 -AtomId 14: 0.000239,0.000173,0.003357 -AtomId 15: 0.000130,0.001941,0.002330 -AtomId 16: 0.001077,0.000369,0.005180 -AtomId 17: 0.001412,0.001361,0.003150 -AtomId 18: 0.002977,0.002219,0.000736 -AtomId 19: 0.004139,0.002869,0.000665 -AtomId 20: 0.000111,0.002739,0.001835 -AtomId 21: 0.003775,0.002297,0.002279 -AtomId 22: 0.004801,0.005630,0.000477 -AtomId 23: 0.004043,0.003758,0.002596 -AtomId 24: 0.001656,0.000750,0.006246 -AtomId 25: 0.001995,0.003961,0.000533 -AtomId 26: 0.002406,0.000871,0.000126 -AtomId 27: 0.002255,0.000028,0.002378 -AtomId 28: 0.003951,0.001697,0.002943 -AtomId 29: 0.000594,0.002337,0.000776 -AtomId 30: 0.002378,0.000245,0.003142 -AtomId 31: 0.001304,0.000126,0.003550 +AtomId 0: 0.003647,0.002193,0.005290 +AtomId 1: 0.002059,0.000516,0.000732 +AtomId 2: 0.002724,0.002279,0.000853 +AtomId 3: 0.001408,0.002826,0.000214 +AtomId 4: 0.003681,0.003492,0.000465 +AtomId 5: 0.000329,0.001751,0.003965 +AtomId 6: 0.002254,0.003839,0.000377 +AtomId 7: 0.003832,0.004472,0.001646 +AtomId 8: 0.001446,0.001886,0.003058 +AtomId 9: 0.000501,0.000571,0.000947 +AtomId 10: 0.001558,0.000151,0.002579 +AtomId 11: 0.003441,0.004222,0.000634 +AtomId 12: 0.000923,0.001088,0.001402 +AtomId 13: 0.000819,0.005270,0.002135 +AtomId 14: 0.000252,0.000179,0.003354 +AtomId 15: 0.000127,0.001941,0.002334 +AtomId 16: 0.001084,0.000365,0.005179 +AtomId 17: 0.001411,0.001362,0.003157 +AtomId 18: 0.002982,0.002222,0.000741 +AtomId 19: 0.004151,0.002876,0.000670 +AtomId 20: 0.000105,0.002742,0.001839 +AtomId 21: 0.003773,0.002302,0.002281 +AtomId 22: 0.004802,0.005623,0.000486 +AtomId 23: 0.004039,0.003753,0.002606 +AtomId 24: 0.001662,0.000761,0.006242 +AtomId 25: 0.002006,0.003969,0.000538 +AtomId 26: 0.002415,0.000879,0.000121 +AtomId 27: 0.002264,0.000030,0.002388 +AtomId 28: 0.003946,0.001698,0.002947 +AtomId 29: 0.000600,0.002342,0.000769 +AtomId 30: 0.002389,0.000253,0.003141 +AtomId 31: 0.001292,0.000130,0.003555 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 5 ------------------ - Temperature from velocities: 1354.56 - Total Energy in Ha at timeIndex -73.34580 + Temperature from velocities: 1354.38 + Total Energy in Ha at timeIndex -73.34573 Finite element mesh information ------------------------------------------------- @@ -431,45 +431,45 @@ SCF iterations converged to the specified tolerance after: 6 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.50675791 + Total energy: -73.50668580 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.004409,0.002602,0.006327 -AtomId 1: 0.002458,0.000550,0.000963 -AtomId 2: 0.003291,0.002733,0.001098 -AtomId 3: 0.001700,0.003377,0.000190 -AtomId 4: 0.004455,0.004367,0.000392 -AtomId 5: 0.000431,0.002129,0.004774 -AtomId 6: 0.002720,0.004574,0.000525 -AtomId 7: 0.004770,0.005635,0.001951 -AtomId 8: 0.001734,0.002195,0.003636 -AtomId 9: 0.000551,0.000665,0.001127 -AtomId 10: 0.001809,0.000051,0.002987 -AtomId 11: 0.004146,0.005037,0.000609 -AtomId 12: 0.001081,0.001289,0.001664 -AtomId 13: 0.001136,0.006297,0.002600 -AtomId 14: 0.000361,0.000249,0.004026 -AtomId 15: 0.000279,0.002301,0.002713 -AtomId 16: 0.001490,0.000359,0.006388 -AtomId 17: 0.001742,0.001677,0.003780 -AtomId 18: 0.003643,0.002717,0.000888 -AtomId 19: 0.005006,0.003429,0.000886 -AtomId 20: 0.000151,0.003291,0.002256 -AtomId 21: 0.004477,0.002680,0.002710 -AtomId 22: 0.005932,0.007003,0.000644 -AtomId 23: 0.004868,0.004452,0.003276 -AtomId 24: 0.002117,0.000869,0.007496 -AtomId 25: 0.002320,0.004725,0.000511 -AtomId 26: 0.002805,0.000958,0.000148 -AtomId 27: 0.002688,0.000049,0.002945 -AtomId 28: 0.004771,0.002180,0.003596 -AtomId 29: 0.000674,0.002806,0.000873 -AtomId 30: 0.002837,0.000321,0.003735 -AtomId 31: 0.001535,0.000114,0.004195 +AtomId 0: 0.004415,0.002595,0.006319 +AtomId 1: 0.002462,0.000550,0.000969 +AtomId 2: 0.003306,0.002742,0.001094 +AtomId 3: 0.001707,0.003384,0.000187 +AtomId 4: 0.004449,0.004366,0.000406 +AtomId 5: 0.000429,0.002132,0.004765 +AtomId 6: 0.002731,0.004582,0.000518 +AtomId 7: 0.004774,0.005619,0.001953 +AtomId 8: 0.001739,0.002202,0.003645 +AtomId 9: 0.000542,0.000665,0.001121 +AtomId 10: 0.001810,0.000054,0.002987 +AtomId 11: 0.004154,0.005026,0.000608 +AtomId 12: 0.001067,0.001289,0.001660 +AtomId 13: 0.001139,0.006292,0.002601 +AtomId 14: 0.000377,0.000254,0.004015 +AtomId 15: 0.000274,0.002295,0.002713 +AtomId 16: 0.001493,0.000357,0.006380 +AtomId 17: 0.001740,0.001678,0.003784 +AtomId 18: 0.003645,0.002716,0.000894 +AtomId 19: 0.005013,0.003435,0.000889 +AtomId 20: 0.000145,0.003290,0.002255 +AtomId 21: 0.004471,0.002681,0.002711 +AtomId 22: 0.005925,0.006990,0.000651 +AtomId 23: 0.004859,0.004442,0.003283 +AtomId 24: 0.002123,0.000879,0.007488 +AtomId 25: 0.002330,0.004729,0.000514 +AtomId 26: 0.002815,0.000962,0.000141 +AtomId 27: 0.002698,0.000052,0.002952 +AtomId 28: 0.004764,0.002176,0.003594 +AtomId 29: 0.000681,0.002810,0.000863 +AtomId 30: 0.002847,0.000333,0.003731 +AtomId 31: 0.001520,0.000117,0.004201 -------------------------------------------------------------------------------------------- Using Extrapolated Density for init ---------------MD STEP 6 ------------------ - Temperature from velocities: 1334.63 - Total Energy in Ha at timeIndex -73.34583 + Temperature from velocities: 1334.44 + Total Energy in Ha at timeIndex -73.34579 MD run completed diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_2 b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_2 index 45c6c7f40..d1673caf4 100644 --- a/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_2 +++ b/testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_2 @@ -70,50 +70,50 @@ RestartFlag: 0 Initialising Velocities of species no: 0 mass in amu: 2.698153900000000149e+01Velocity Deviation6.686781056205393092e-02 Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 61 iterations. +SCF iterations converged to the specified tolerance after: 69 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51517183 + Total energy: -73.51498554 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.000000,0.000000,0.000000 -AtomId 1: 0.000000,0.000000,0.000000 -AtomId 2: 0.000000,0.000000,0.000000 -AtomId 3: 0.000000,0.000000,0.000000 -AtomId 4: 0.000000,0.000000,0.000000 -AtomId 5: 0.000000,0.000000,0.000000 -AtomId 6: 0.000000,0.000000,0.000000 -AtomId 7: 0.000000,0.000000,0.000000 -AtomId 8: 0.000000,0.000000,0.000000 -AtomId 9: 0.000000,0.000000,0.000000 -AtomId 10: 0.000000,0.000000,0.000000 -AtomId 11: 0.000000,0.000000,0.000000 -AtomId 12: 0.000000,0.000000,0.000000 -AtomId 13: 0.000000,0.000000,0.000000 -AtomId 14: 0.000000,0.000000,0.000000 -AtomId 15: 0.000000,0.000000,0.000000 -AtomId 16: 0.000000,0.000000,0.000000 -AtomId 17: 0.000000,0.000000,0.000000 -AtomId 18: 0.000000,0.000000,0.000000 -AtomId 19: 0.000000,0.000000,0.000000 -AtomId 20: 0.000000,0.000000,0.000000 -AtomId 21: 0.000000,0.000000,0.000000 -AtomId 22: 0.000000,0.000000,0.000000 -AtomId 23: 0.000000,0.000000,0.000000 -AtomId 24: 0.000000,0.000000,0.000000 -AtomId 25: 0.000000,0.000000,0.000000 -AtomId 26: 0.000000,0.000000,0.000000 -AtomId 27: 0.000000,0.000000,0.000000 -AtomId 28: 0.000000,0.000000,0.000000 -AtomId 29: 0.000000,0.000000,0.000000 -AtomId 30: 0.000000,0.000000,0.000000 -AtomId 31: 0.000000,0.000000,0.000000 +AtomId 0: 0.000000,0.000002,0.000001 +AtomId 1: 0.000003,0.000003,0.000001 +AtomId 2: 0.000000,0.000002,0.000002 +AtomId 3: 0.000002,0.000002,0.000003 +AtomId 4: 0.000000,0.000001,0.000001 +AtomId 5: 0.000001,0.000003,0.000001 +AtomId 6: 0.000000,0.000001,0.000002 +AtomId 7: 0.000002,0.000001,0.000003 +AtomId 8: 0.000000,0.000001,0.000001 +AtomId 9: 0.000002,0.000003,0.000001 +AtomId 10: 0.000001,0.000001,0.000001 +AtomId 11: 0.000001,0.000001,0.000004 +AtomId 12: 0.000001,0.000001,0.000001 +AtomId 13: 0.000000,0.000003,0.000001 +AtomId 14: 0.000001,0.000002,0.000002 +AtomId 15: 0.000000,0.000002,0.000004 +AtomId 16: 0.000000,0.000001,0.000001 +AtomId 17: 0.000002,0.000003,0.000002 +AtomId 18: 0.000000,0.000001,0.000001 +AtomId 19: 0.000003,0.000002,0.000003 +AtomId 20: 0.000000,0.000001,0.000001 +AtomId 21: 0.000000,0.000003,0.000001 +AtomId 22: 0.000000,0.000001,0.000001 +AtomId 23: 0.000002,0.000000,0.000003 +AtomId 24: 0.000000,0.000001,0.000002 +AtomId 25: 0.000002,0.000003,0.000001 +AtomId 26: 0.000001,0.000001,0.000000 +AtomId 27: 0.000000,0.000001,0.000003 +AtomId 28: 0.000001,0.000002,0.000002 +AtomId 29: 0.000000,0.000003,0.000001 +AtomId 30: 0.000001,0.000000,0.000000 +AtomId 31: 0.000000,0.000001,0.000003 -------------------------------------------------------------------------------------------- ---------------MD STEP 0 ------------------ Temperature from velocities: 1400.00 - Total Energy in Ha at timeIndex -73.34650 + Total Energy in Ha at timeIndex -73.34631 ---------------MDNVE() called------------------ Finite element mesh information @@ -136,46 +136,46 @@ SCF iterations converged to the specified tolerance after: 12 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51492112 + Total energy: -73.51450047 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.000705,0.000466,0.001070 -AtomId 1: 0.000419,0.000144,0.000100 -AtomId 2: 0.000518,0.000437,0.000121 -AtomId 3: 0.000255,0.000561,0.000077 -AtomId 4: 0.000740,0.000593,0.000210 -AtomId 5: 0.000041,0.000325,0.000784 -AtomId 6: 0.000411,0.000768,0.000020 -AtomId 7: 0.000674,0.000736,0.000348 -AtomId 8: 0.000281,0.000414,0.000606 -AtomId 9: 0.000136,0.000127,0.000187 -AtomId 10: 0.000342,0.000108,0.000578 -AtomId 11: 0.000661,0.000871,0.000235 -AtomId 12: 0.000198,0.000230,0.000304 -AtomId 13: 0.000071,0.001080,0.000411 -AtomId 14: 0.000015,0.000016,0.000678 -AtomId 15: 0.000065,0.000417,0.000521 -AtomId 16: 0.000111,0.000116,0.000952 -AtomId 17: 0.000243,0.000228,0.000633 -AtomId 18: 0.000537,0.000418,0.000145 -AtomId 19: 0.000806,0.000582,0.000079 -AtomId 20: 0.000005,0.000541,0.000352 -AtomId 21: 0.000780,0.000514,0.000456 -AtomId 22: 0.000871,0.000989,0.000060 -AtomId 23: 0.000832,0.000779,0.000446 -AtomId 24: 0.000248,0.000177,0.001236 -AtomId 25: 0.000451,0.000807,0.000214 -AtomId 26: 0.000522,0.000247,0.000021 -AtomId 27: 0.000460,0.000009,0.000423 -AtomId 28: 0.000773,0.000241,0.000547 -AtomId 29: 0.000151,0.000458,0.000185 -AtomId 30: 0.000491,0.000012,0.000656 -AtomId 31: 0.000272,0.000046,0.000742 +AtomId 0: 0.000712,0.000470,0.001078 +AtomId 1: 0.000426,0.000143,0.000103 +AtomId 2: 0.000526,0.000439,0.000124 +AtomId 3: 0.000256,0.000566,0.000072 +AtomId 4: 0.000748,0.000599,0.000212 +AtomId 5: 0.000047,0.000328,0.000792 +AtomId 6: 0.000412,0.000772,0.000020 +AtomId 7: 0.000683,0.000741,0.000354 +AtomId 8: 0.000283,0.000419,0.000608 +AtomId 9: 0.000133,0.000128,0.000188 +AtomId 10: 0.000343,0.000107,0.000582 +AtomId 11: 0.000665,0.000878,0.000232 +AtomId 12: 0.000196,0.000234,0.000312 +AtomId 13: 0.000075,0.001089,0.000416 +AtomId 14: 0.000017,0.000019,0.000686 +AtomId 15: 0.000066,0.000422,0.000524 +AtomId 16: 0.000116,0.000112,0.000966 +AtomId 17: 0.000244,0.000227,0.000641 +AtomId 18: 0.000543,0.000425,0.000147 +AtomId 19: 0.000814,0.000587,0.000083 +AtomId 20: 0.000003,0.000546,0.000359 +AtomId 21: 0.000782,0.000522,0.000459 +AtomId 22: 0.000884,0.001001,0.000062 +AtomId 23: 0.000843,0.000783,0.000452 +AtomId 24: 0.000251,0.000181,0.001246 +AtomId 25: 0.000456,0.000814,0.000216 +AtomId 26: 0.000522,0.000252,0.000019 +AtomId 27: 0.000463,0.000009,0.000431 +AtomId 28: 0.000779,0.000241,0.000552 +AtomId 29: 0.000153,0.000462,0.000186 +AtomId 30: 0.000495,0.000009,0.000663 +AtomId 31: 0.000271,0.000047,0.000746 -------------------------------------------------------------------------------------------- ---------------MD STEP 1 ------------------ - Temperature from velocities: 1398.18 - Total Energy in Ha at timeIndex -73.34646 + Temperature from velocities: 1398.16 + Total Energy in Ha at timeIndex -73.34604 Finite element mesh information ------------------------------------------------- @@ -197,47 +197,47 @@ SCF iterations converged to the specified tolerance after: 12 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51406541 + Total energy: -73.51348147 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.001418,0.000917,0.002135 -AtomId 1: 0.000833,0.000270,0.000217 -AtomId 2: 0.001046,0.000886,0.000267 -AtomId 3: 0.000528,0.001124,0.000141 -AtomId 4: 0.001470,0.001233,0.000355 -AtomId 5: 0.000095,0.000663,0.001573 -AtomId 6: 0.000848,0.001538,0.000073 -AtomId 7: 0.001385,0.001548,0.000685 -AtomId 8: 0.000566,0.000810,0.001221 -AtomId 9: 0.000258,0.000247,0.000379 -AtomId 10: 0.000672,0.000181,0.001126 -AtomId 11: 0.001338,0.001728,0.000414 -AtomId 12: 0.000395,0.000452,0.000592 -AtomId 13: 0.000183,0.002144,0.000825 -AtomId 14: 0.000041,0.000038,0.001351 -AtomId 15: 0.000083,0.000817,0.001014 -AtomId 16: 0.000265,0.000215,0.001937 -AtomId 17: 0.000507,0.000482,0.001263 -AtomId 18: 0.001107,0.000846,0.000290 -AtomId 19: 0.001620,0.001160,0.000183 -AtomId 20: 0.000020,0.001086,0.000705 -AtomId 21: 0.001550,0.001001,0.000918 -AtomId 22: 0.001779,0.002037,0.000134 -AtomId 23: 0.001642,0.001546,0.000917 -AtomId 24: 0.000535,0.000338,0.002482 -AtomId 25: 0.000875,0.001607,0.000367 -AtomId 26: 0.001029,0.000453,0.000047 -AtomId 27: 0.000918,0.000009,0.000869 -AtomId 28: 0.001553,0.000532,0.001114 -AtomId 29: 0.000285,0.000923,0.000358 -AtomId 30: 0.000972,0.000048,0.001296 -AtomId 31: 0.000540,0.000083,0.001472 +AtomId 0: 0.001430,0.000920,0.002145 +AtomId 1: 0.000843,0.000268,0.000223 +AtomId 2: 0.001058,0.000890,0.000271 +AtomId 3: 0.000530,0.001133,0.000135 +AtomId 4: 0.001479,0.001243,0.000357 +AtomId 5: 0.000103,0.000667,0.001583 +AtomId 6: 0.000849,0.001545,0.000072 +AtomId 7: 0.001397,0.001554,0.000693 +AtomId 8: 0.000571,0.000817,0.001226 +AtomId 9: 0.000252,0.000249,0.000380 +AtomId 10: 0.000673,0.000179,0.001131 +AtomId 11: 0.001344,0.001735,0.000410 +AtomId 12: 0.000391,0.000457,0.000601 +AtomId 13: 0.000189,0.002155,0.000833 +AtomId 14: 0.000046,0.000043,0.001360 +AtomId 15: 0.000085,0.000823,0.001019 +AtomId 16: 0.000272,0.000208,0.001954 +AtomId 17: 0.000508,0.000482,0.001275 +AtomId 18: 0.001115,0.000855,0.000294 +AtomId 19: 0.001634,0.001168,0.000190 +AtomId 20: 0.000017,0.001093,0.000715 +AtomId 21: 0.001552,0.001011,0.000920 +AtomId 22: 0.001797,0.002053,0.000138 +AtomId 23: 0.001655,0.001551,0.000927 +AtomId 24: 0.000541,0.000346,0.002492 +AtomId 25: 0.000883,0.001619,0.000370 +AtomId 26: 0.001030,0.000461,0.000043 +AtomId 27: 0.000922,0.000008,0.000881 +AtomId 28: 0.001559,0.000532,0.001121 +AtomId 29: 0.000288,0.000929,0.000358 +AtomId 30: 0.000979,0.000046,0.001304 +AtomId 31: 0.000539,0.000085,0.001476 -------------------------------------------------------------------------------------------- Using Split Extrapolated Density for initialization ---------------MD STEP 2 ------------------ - Temperature from velocities: 1392.72 - Total Energy in Ha at timeIndex -73.34624 + Temperature from velocities: 1392.66 + Total Energy in Ha at timeIndex -73.34567 Finite element mesh information ------------------------------------------------- @@ -259,47 +259,47 @@ SCF iterations converged to the specified tolerance after: 8 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51271266 + Total energy: -73.51233450 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.002144,0.001353,0.003193 -AtomId 1: 0.001240,0.000374,0.000356 -AtomId 2: 0.001586,0.001343,0.000438 -AtomId 3: 0.000814,0.001690,0.000190 -AtomId 4: 0.002198,0.001927,0.000440 -AtomId 5: 0.000158,0.001015,0.002366 -AtomId 6: 0.001304,0.002309,0.000153 -AtomId 7: 0.002139,0.002440,0.001011 -AtomId 8: 0.000855,0.001187,0.001839 -AtomId 9: 0.000363,0.000361,0.000573 -AtomId 10: 0.000984,0.000212,0.001642 -AtomId 11: 0.002026,0.002572,0.000540 -AtomId 12: 0.000588,0.000668,0.000866 -AtomId 13: 0.000342,0.003195,0.001247 -AtomId 14: 0.000083,0.000070,0.002021 -AtomId 15: 0.000055,0.001201,0.001480 -AtomId 16: 0.000472,0.000295,0.002963 -AtomId 17: 0.000793,0.000761,0.001891 -AtomId 18: 0.001705,0.001287,0.000437 -AtomId 19: 0.002446,0.001733,0.000313 -AtomId 20: 0.000046,0.001633,0.001064 -AtomId 21: 0.002309,0.001458,0.001378 -AtomId 22: 0.002730,0.003153,0.000226 -AtomId 23: 0.002439,0.002301,0.001425 -AtomId 24: 0.000866,0.000484,0.003734 -AtomId 25: 0.001273,0.002400,0.000467 -AtomId 26: 0.001514,0.000623,0.000074 -AtomId 27: 0.001370,0.000003,0.001341 -AtomId 28: 0.002339,0.000870,0.001700 -AtomId 29: 0.000402,0.001394,0.000517 -AtomId 30: 0.001445,0.000105,0.001922 -AtomId 31: 0.000803,0.000109,0.002186 +AtomId 0: 0.002157,0.001357,0.003203 +AtomId 1: 0.001250,0.000373,0.000364 +AtomId 2: 0.001602,0.001347,0.000441 +AtomId 3: 0.000815,0.001701,0.000185 +AtomId 4: 0.002205,0.001938,0.000445 +AtomId 5: 0.000166,0.001020,0.002373 +AtomId 6: 0.001308,0.002318,0.000149 +AtomId 7: 0.002152,0.002443,0.001016 +AtomId 8: 0.000859,0.001195,0.001844 +AtomId 9: 0.000355,0.000364,0.000572 +AtomId 10: 0.000984,0.000211,0.001649 +AtomId 11: 0.002033,0.002575,0.000537 +AtomId 12: 0.000584,0.000674,0.000876 +AtomId 13: 0.000349,0.003203,0.001255 +AtomId 14: 0.000087,0.000073,0.002028 +AtomId 15: 0.000055,0.001204,0.001486 +AtomId 16: 0.000482,0.000288,0.002977 +AtomId 17: 0.000793,0.000761,0.001904 +AtomId 18: 0.001711,0.001297,0.000442 +AtomId 19: 0.002461,0.001741,0.000321 +AtomId 20: 0.000043,0.001639,0.001073 +AtomId 21: 0.002310,0.001465,0.001381 +AtomId 22: 0.002746,0.003164,0.000233 +AtomId 23: 0.002449,0.002308,0.001438 +AtomId 24: 0.000875,0.000494,0.003742 +AtomId 25: 0.001283,0.002411,0.000470 +AtomId 26: 0.001516,0.000632,0.000070 +AtomId 27: 0.001374,0.000003,0.001354 +AtomId 28: 0.002345,0.000872,0.001711 +AtomId 29: 0.000405,0.001401,0.000515 +AtomId 30: 0.001453,0.000105,0.001929 +AtomId 31: 0.000802,0.000111,0.002188 -------------------------------------------------------------------------------------------- Using Split Extrapolated Density for initialization ---------------MD STEP 3 ------------------ - Temperature from velocities: 1383.63 - Total Energy in Ha at timeIndex -73.34596 + Temperature from velocities: 1383.52 + Total Energy in Ha at timeIndex -73.34560 Finite element mesh information ------------------------------------------------- @@ -317,51 +317,51 @@ Pseudopotential initalization.... Reading data for core electron-density to be used in nonlinear core-correction..... Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 7 iterations. +SCF iterations converged to the specified tolerance after: 6 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.51105180 + Total energy: -73.51088505 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.002883,0.001779,0.004246 -AtomId 1: 0.001647,0.000458,0.000524 -AtomId 2: 0.002140,0.001806,0.000633 -AtomId 3: 0.001107,0.002255,0.000216 -AtomId 4: 0.002934,0.002676,0.000470 -AtomId 5: 0.000236,0.001376,0.003164 -AtomId 6: 0.001772,0.003074,0.000257 -AtomId 7: 0.002949,0.003418,0.001329 -AtomId 8: 0.001148,0.001542,0.002451 -AtomId 9: 0.000448,0.000468,0.000764 -AtomId 10: 0.001280,0.000203,0.002125 -AtomId 11: 0.002725,0.003406,0.000614 -AtomId 12: 0.000770,0.000877,0.001134 -AtomId 13: 0.000550,0.004237,0.001682 -AtomId 14: 0.000148,0.000114,0.002688 -AtomId 15: 0.000017,0.001576,0.001919 -AtomId 16: 0.000740,0.000347,0.004041 -AtomId 17: 0.001095,0.001055,0.002520 -AtomId 18: 0.002330,0.001742,0.000585 -AtomId 19: 0.003285,0.002303,0.000473 -AtomId 20: 0.000076,0.002185,0.001438 -AtomId 21: 0.003051,0.001891,0.001835 -AtomId 22: 0.003735,0.004349,0.000338 -AtomId 23: 0.003236,0.003039,0.001981 -AtomId 24: 0.001239,0.000622,0.004991 -AtomId 25: 0.001646,0.003186,0.000521 -AtomId 26: 0.001975,0.000760,0.000101 -AtomId 27: 0.001815,0.000010,0.001843 -AtomId 28: 0.003139,0.001260,0.002310 -AtomId 29: 0.000505,0.001866,0.000657 -AtomId 30: 0.001913,0.000173,0.002537 -AtomId 31: 0.001059,0.000125,0.002879 +AtomId 0: 0.002892,0.001783,0.004255 +AtomId 1: 0.001657,0.000458,0.000531 +AtomId 2: 0.002153,0.001814,0.000637 +AtomId 3: 0.001110,0.002264,0.000212 +AtomId 4: 0.002941,0.002685,0.000481 +AtomId 5: 0.000243,0.001379,0.003167 +AtomId 6: 0.001774,0.003082,0.000252 +AtomId 7: 0.002964,0.003417,0.001334 +AtomId 8: 0.001155,0.001548,0.002455 +AtomId 9: 0.000440,0.000470,0.000764 +AtomId 10: 0.001284,0.000204,0.002132 +AtomId 11: 0.002735,0.003407,0.000612 +AtomId 12: 0.000757,0.000883,0.001144 +AtomId 13: 0.000557,0.004245,0.001687 +AtomId 14: 0.000159,0.000118,0.002692 +AtomId 15: 0.000017,0.001579,0.001925 +AtomId 16: 0.000747,0.000338,0.004048 +AtomId 17: 0.001093,0.001053,0.002533 +AtomId 18: 0.002339,0.001750,0.000590 +AtomId 19: 0.003299,0.002312,0.000482 +AtomId 20: 0.000067,0.002192,0.001445 +AtomId 21: 0.003051,0.001899,0.001835 +AtomId 22: 0.003750,0.004353,0.000348 +AtomId 23: 0.003243,0.003041,0.001995 +AtomId 24: 0.001245,0.000635,0.004997 +AtomId 25: 0.001656,0.003197,0.000526 +AtomId 26: 0.001984,0.000769,0.000096 +AtomId 27: 0.001824,0.000013,0.001857 +AtomId 28: 0.003143,0.001264,0.002322 +AtomId 29: 0.000511,0.001871,0.000652 +AtomId 30: 0.001928,0.000173,0.002543 +AtomId 31: 0.001052,0.000129,0.002882 -------------------------------------------------------------------------------------------- Using Split Extrapolated Density for initialization ---------------MD STEP 4 ------------------ - Temperature from velocities: 1370.91 - Total Energy in Ha at timeIndex -73.34580 + Temperature from velocities: 1370.75 + Total Energy in Ha at timeIndex -73.34566 Finite element mesh information ------------------------------------------------- @@ -383,47 +383,47 @@ SCF iterations converged to the specified tolerance after: 7 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.50910296 + Total energy: -73.50900523 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.003636,0.002196,0.005292 -AtomId 1: 0.002053,0.000517,0.000724 -AtomId 2: 0.002707,0.002271,0.000853 -AtomId 3: 0.001404,0.002818,0.000217 -AtomId 4: 0.003686,0.003489,0.000454 -AtomId 5: 0.000328,0.001748,0.003967 -AtomId 6: 0.002245,0.003831,0.000382 -AtomId 7: 0.003824,0.004482,0.001642 -AtomId 8: 0.001442,0.001878,0.003052 -AtomId 9: 0.000512,0.000569,0.000950 -AtomId 10: 0.001556,0.000150,0.002574 -AtomId 11: 0.003433,0.004228,0.000637 -AtomId 12: 0.000935,0.001083,0.001399 -AtomId 13: 0.000813,0.005270,0.002131 -AtomId 14: 0.000240,0.000173,0.003357 -AtomId 15: 0.000130,0.001941,0.002330 -AtomId 16: 0.001076,0.000369,0.005179 -AtomId 17: 0.001412,0.001361,0.003150 -AtomId 18: 0.002978,0.002218,0.000736 -AtomId 19: 0.004138,0.002869,0.000665 -AtomId 20: 0.000111,0.002739,0.001834 -AtomId 21: 0.003775,0.002298,0.002279 -AtomId 22: 0.004802,0.005630,0.000477 -AtomId 23: 0.004044,0.003758,0.002596 -AtomId 24: 0.001655,0.000750,0.006246 -AtomId 25: 0.001994,0.003961,0.000533 -AtomId 26: 0.002407,0.000870,0.000126 -AtomId 27: 0.002256,0.000028,0.002378 -AtomId 28: 0.003951,0.001697,0.002943 -AtomId 29: 0.000595,0.002337,0.000776 -AtomId 30: 0.002378,0.000245,0.003142 -AtomId 31: 0.001304,0.000126,0.003550 +AtomId 0: 0.003644,0.002195,0.005292 +AtomId 1: 0.002061,0.000519,0.000732 +AtomId 2: 0.002720,0.002282,0.000854 +AtomId 3: 0.001409,0.002824,0.000213 +AtomId 4: 0.003687,0.003491,0.000466 +AtomId 5: 0.000332,0.001747,0.003965 +AtomId 6: 0.002249,0.003836,0.000376 +AtomId 7: 0.003837,0.004475,0.001647 +AtomId 8: 0.001450,0.001883,0.003057 +AtomId 9: 0.000503,0.000569,0.000948 +AtomId 10: 0.001562,0.000154,0.002578 +AtomId 11: 0.003444,0.004224,0.000634 +AtomId 12: 0.000918,0.001086,0.001403 +AtomId 13: 0.000817,0.005274,0.002135 +AtomId 14: 0.000257,0.000181,0.003355 +AtomId 15: 0.000125,0.001944,0.002334 +AtomId 16: 0.001080,0.000361,0.005180 +AtomId 17: 0.001408,0.001359,0.003158 +AtomId 18: 0.002986,0.002220,0.000741 +AtomId 19: 0.004150,0.002879,0.000671 +AtomId 20: 0.000099,0.002744,0.001840 +AtomId 21: 0.003771,0.002306,0.002280 +AtomId 22: 0.004808,0.005627,0.000486 +AtomId 23: 0.004044,0.003751,0.002606 +AtomId 24: 0.001658,0.000765,0.006244 +AtomId 25: 0.002005,0.003973,0.000538 +AtomId 26: 0.002419,0.000877,0.000120 +AtomId 27: 0.002266,0.000032,0.002389 +AtomId 28: 0.003951,0.001700,0.002948 +AtomId 29: 0.000603,0.002339,0.000768 +AtomId 30: 0.002394,0.000249,0.003143 +AtomId 31: 0.001290,0.000132,0.003555 -------------------------------------------------------------------------------------------- Using Split Extrapolated Density for initialization ---------------MD STEP 5 ------------------ - Temperature from velocities: 1354.56 - Total Energy in Ha at timeIndex -73.34580 + Temperature from velocities: 1354.38 + Total Energy in Ha at timeIndex -73.34573 Finite element mesh information ------------------------------------------------- @@ -441,49 +441,49 @@ Pseudopotential initalization.... Reading data for core electron-density to be used in nonlinear core-correction..... Starting SCF iterations.... -SCF iterations converged to the specified tolerance after: 7 iterations. +SCF iterations converged to the specified tolerance after: 8 iterations. Energy computations (Hartree) ------------------- - Total energy: -73.50675795 + Total energy: -73.50668573 Absolute values of ion forces (Hartree/Bohr) -------------------------------------------------------------------------------------------- -AtomId 0: 0.004407,0.002603,0.006328 -AtomId 1: 0.002459,0.000551,0.000963 -AtomId 2: 0.003291,0.002734,0.001098 -AtomId 3: 0.001700,0.003376,0.000190 -AtomId 4: 0.004456,0.004367,0.000392 -AtomId 5: 0.000432,0.002128,0.004774 -AtomId 6: 0.002720,0.004574,0.000525 -AtomId 7: 0.004770,0.005635,0.001951 -AtomId 8: 0.001735,0.002194,0.003636 -AtomId 9: 0.000551,0.000664,0.001127 -AtomId 10: 0.001810,0.000052,0.002986 -AtomId 11: 0.004147,0.005037,0.000609 -AtomId 12: 0.001081,0.001288,0.001664 -AtomId 13: 0.001136,0.006298,0.002600 -AtomId 14: 0.000362,0.000249,0.004026 -AtomId 15: 0.000279,0.002302,0.002714 -AtomId 16: 0.001489,0.000359,0.006387 -AtomId 17: 0.001742,0.001676,0.003780 -AtomId 18: 0.003644,0.002716,0.000888 -AtomId 19: 0.005005,0.003430,0.000886 -AtomId 20: 0.000151,0.003291,0.002255 -AtomId 21: 0.004477,0.002680,0.002710 -AtomId 22: 0.005933,0.007004,0.000644 -AtomId 23: 0.004868,0.004452,0.003276 -AtomId 24: 0.002116,0.000870,0.007496 -AtomId 25: 0.002319,0.004726,0.000511 -AtomId 26: 0.002806,0.000956,0.000148 -AtomId 27: 0.002689,0.000050,0.002945 -AtomId 28: 0.004772,0.002180,0.003596 -AtomId 29: 0.000674,0.002805,0.000873 -AtomId 30: 0.002838,0.000320,0.003735 -AtomId 31: 0.001534,0.000114,0.004196 +AtomId 0: 0.004412,0.002596,0.006321 +AtomId 1: 0.002465,0.000552,0.000968 +AtomId 2: 0.003302,0.002744,0.001095 +AtomId 3: 0.001709,0.003382,0.000187 +AtomId 4: 0.004454,0.004365,0.000407 +AtomId 5: 0.000432,0.002129,0.004765 +AtomId 6: 0.002726,0.004580,0.000518 +AtomId 7: 0.004777,0.005621,0.001954 +AtomId 8: 0.001744,0.002201,0.003643 +AtomId 9: 0.000544,0.000663,0.001123 +AtomId 10: 0.001814,0.000057,0.002987 +AtomId 11: 0.004157,0.005028,0.000608 +AtomId 12: 0.001063,0.001287,0.001662 +AtomId 13: 0.001138,0.006296,0.002600 +AtomId 14: 0.000382,0.000257,0.004015 +AtomId 15: 0.000272,0.002298,0.002714 +AtomId 16: 0.001489,0.000355,0.006380 +AtomId 17: 0.001738,0.001675,0.003786 +AtomId 18: 0.003649,0.002715,0.000894 +AtomId 19: 0.005012,0.003437,0.000890 +AtomId 20: 0.000140,0.003292,0.002255 +AtomId 21: 0.004469,0.002684,0.002709 +AtomId 22: 0.005930,0.006993,0.000651 +AtomId 23: 0.004862,0.004440,0.003283 +AtomId 24: 0.002119,0.000882,0.007490 +AtomId 25: 0.002328,0.004732,0.000516 +AtomId 26: 0.002819,0.000960,0.000141 +AtomId 27: 0.002700,0.000054,0.002953 +AtomId 28: 0.004769,0.002178,0.003595 +AtomId 29: 0.000683,0.002807,0.000862 +AtomId 30: 0.002851,0.000330,0.003731 +AtomId 31: 0.001518,0.000119,0.004200 -------------------------------------------------------------------------------------------- Using Split Extrapolated Density for initialization ---------------MD STEP 6 ------------------ - Temperature from velocities: 1334.63 - Total Energy in Ha at timeIndex -73.34583 + Temperature from velocities: 1334.43 + Total Energy in Ha at timeIndex -73.34579 MD run completed diff --git a/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm b/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm index a91215626..8c35c514a 100644 --- a/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm +++ b/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm @@ -16,16 +16,16 @@ module load cuda11gcc9.2 module load mkl/2021.2.0 ​ ​ -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe Input_MD_0.prm > output_MD_0 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe Input_MD_1.prm > output_MD_1 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe Input_MD_2.prm > output_MD_2 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_1.prm > outputMg2x_1 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_1_spingpu.prm > outputMg2x_1_spin_gpu -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_2.prm > outputMg2x_2 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_3.prm > outputMg2x_3 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_4.prm > outputMg2x_4 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_5.prm > outputMg2x_5 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_6.prm > outputMg2x_6 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_7.prm > outputMg2x_7 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_12.prm > outputMg2x_12 -srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/MDNVT/build_DensityExtrap/release/real/dftfe parameterFileMg2x_13.prm > outputMg2x_13 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe Input_MD_0.prm > output_MD_0 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe Input_MD_1.prm > output_MD_1 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe Input_MD_2.prm > output_MD_2 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_1.prm > outputMg2x_1 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_1_spingpu.prm > outputMg2x_1_spin_gpu +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_2.prm > outputMg2x_2 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_3.prm > outputMg2x_3 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_4.prm > outputMg2x_4 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_5.prm > outputMg2x_5 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_6.prm > outputMg2x_6 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_7.prm > outputMg2x_7 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_12.prm > outputMg2x_12 +srun -n 18 --mpi=pmi2 /home/kartickr/dft_fe_development/RestartFixes/build/release/real/dftfe parameterFileMg2x_13.prm > outputMg2x_13