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modified GPUtests with new output
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@kartickr
kartickr committed May 30, 2022
1 parent e9b4b3a commit 59d323b
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Showing 4 changed files with 641 additions and 641 deletions.
278 changes: 139 additions & 139 deletions testsGPU/pseudopotential/real/accuracyBenchmarks/output_MD_0
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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
-------------------------------------------------
Expand All @@ -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
-------------------------------------------------
Expand All @@ -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
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