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jayponderjayponder
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add missing Ewald uniform background charge correction
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‎bench/bench6.log‎

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Average Values for the Last 100 Out of 100 Dynamics Steps
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2020
Simulation Time 0.1000 Picosecond
21-
Total Energy -57942.4054 Kcal/mole (+/- 51.0069)
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Potential Energy -72267.4540 Kcal/mole (+/- 48.4516)
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Total Energy -57943.2884 Kcal/mole (+/- 51.0069)
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Potential Energy -72268.3370 Kcal/mole (+/- 48.4516)
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Kinetic Energy 14325.0486 Kcal/mole (+/- 58.2580)
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Temperature 297.99 Kelvin (+/- 1.21)
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Pressure -394.98 Atmosphere (+/- 170.80)

‎bench/bench7.log‎

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Average Values for the Last 100 Out of 100 Dynamics Steps
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2020
Simulation Time 0.1000 Picosecond
21-
Total Energy -46144.5408 Kcal/mole (+/- 67.9352)
22-
Potential Energy -67437.7848 Kcal/mole (+/- 126.6140)
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Total Energy -46145.4238 Kcal/mole (+/- 67.9352)
22+
Potential Energy -67438.6679 Kcal/mole (+/- 126.6140)
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Kinetic Energy 21293.2441 Kcal/mole (+/- 118.2552)
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Temperature 303.24 Kelvin (+/- 1.68)
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Pressure -569.28 Atmosphere (+/- 1108.08)

‎bench/bench8.log‎

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Average Values for the Last 100 Out of 100 Dynamics Steps
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2020
Simulation Time 0.1000 Picosecond
21-
Total Energy -441098.1672 Kcal/mole (+/- 59.4270)
22-
Potential Energy -547127.4081 Kcal/mole (+/- 322.2274)
21+
Total Energy -441098.9651 Kcal/mole (+/- 59.4270)
22+
Potential Energy -547128.2061 Kcal/mole (+/- 322.2274)
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Kinetic Energy 106029.2409 Kcal/mole (+/- 347.5788)
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Temperature 298.59 Kelvin (+/- 0.98)
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Pressure 342.24 Atmosphere (+/- 190.40)

‎bench/bench9.log‎

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Average Values for the Last 100 Out of 100 Dynamics Steps
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2020
Simulation Time 0.1000 Picosecond
21-
Total Energy -342147.1532 Kcal/mole (+/- 347.1022)
22-
Potential Energy -498735.1662 Kcal/mole (+/- 774.1761)
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Total Energy -342147.9511 Kcal/mole (+/- 347.1022)
22+
Potential Energy -498735.9642 Kcal/mole (+/- 774.1761)
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Kinetic Energy 156588.0131 Kcal/mole (+/- 825.8650)
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Temperature 301.53 Kelvin (+/- 1.59)
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Pressure -144.26 Atmosphere (+/- 430.62)

‎bench/results-25.1‎

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##################################################
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Benchmark Results for Tinker 25.1 (February 2025)
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##################################################
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###############################################
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Benchmark Results for Tinker 25.1 (April 2025)
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###############################################
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66
Benchmark #1: Calmodulin Energy Evaluation (Serial)
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MACHINE TYPE (OS, Compiler) CPU ENERGY GRAD HESSIAN
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--------------------------- --- ------ ---- -------
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 5.6 10.6 37.1
1415
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 3.1 6.1 20.4
15-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 5.7 9.8 36.3
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 5.7 9.8 36.3
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Benchmark #2: Crambin Crystal Energy Evaluation (Serial)
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MACHINE TYPE (OS, Compiler) CPU ENERGY GRAD HESSIAN
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--------------------------- --- ------ ---- -------
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 14.6 18.6 67.8
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MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 10.5 13.0 49.7
26-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 13.6 17.5 70.6
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 13.6 17.5 70.6
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Benchmark #3: Crambin Normal Mode Calculation (Serial)
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Hessian Eigenvalues, Normal Modes and Vibrational Freqencies for the
31-
42-Amino Acid, 642-Atom Protein Crambin, CHARMM-22 Force Field with Cutoffs
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42 Amino Acid, 642 Atom Protein Crambin, CHARMM22 Force Field with Cutoffs
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MACHINE TYPE (OS, Compiler) CPU SECONDS
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--------------------------- --- -------
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 10.8
3639
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 15.3
37-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 11.0
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 11.0
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Benchmark #4: Water Box Molecular Dynamics using TIP3P (Serial)
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MACHINE TYPE (OS, Compiler) CPU SECONDS
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--------------------------- --- -------
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 55.6
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MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 49.1
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 54.4
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 54.4
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Benchmark #5: Water Box Molecular Dynamics using AMOEBA (Serial)
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MACHINE TYPE (OS, Compiler) CPU SECONDS
5963
--------------------------- --- -------
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 37.5
6166
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 26.2
62-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 38.0
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 38.0
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Benchmark #6: MD on DHFR in Water using CHARMM (OpenMP Parallel)
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MD run of 100 Steps for CHARMM DHFR in Water (23558 Atoms, 62.23 Ang Box),
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MD run of 100 Steps for CHARMM22 DHFR in Water (23558 Atoms, 62.23 Ang Box),
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Neighbor Lists, PME with a 64x64x64 FFT and 7.0 Ang Real-Space Cutoff,
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9.0 Ang vdW Cutoff, 1.0 fs Time Step with Modified Beeman Integrator;
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OpenMP timings as "wall clock" time, with parallel speedup in parentheses
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MACHINE TYPE (OS, Compiler) CPU CORE/THREAD SECONDS
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--------------------------- --- ----------- -------
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/1 32.9 (1.00)
80+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/2 23.0 (1.43)
81+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/4 15.6 (2.11)
82+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/6 12.8 (2.57)
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/12 11.1 (2.96)
7484
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/1 26.8 (1.00)
7585
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/2 18.1 (1.48)
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MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/4 12.4 (2.16)
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MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/8 9.4 (2.85)
78-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/1 32.5 (1.00)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/2 22.1 (1.47)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/4 15.4 (2.11)
81-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/6 13.0 (2.50)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/12 12.8 (2.54)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/1 32.5 (1.00)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/2 22.1 (1.47)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/4 15.4 (2.11)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/6 13.0 (2.50)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/12 12.8 (2.54)
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Benchmark #7: MD on DHFR in Water using AMOEBA (OpenMP Parallel)
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MACHINE TYPE (OS, Compiler) CPU CORE/THREAD SECONDS
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--------------------------- --- ----------- -------
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/1 157.0 (1.00)
106+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/2 100.1 (1.57)
107+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/4 63.0 (2.49)
108+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/6 52.0 (3.02)
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/12 47.6 (3.30)
95110
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/1 102.5 (1.00)
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MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/2 64.4 (1.59)
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MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/4 40.9 (2.51)
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MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/8 31.4 (3.26)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/1 154.8 (1.00)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/2 99.9 (1.55)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/4 66.2 (2.34)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/6 55.1 (2.81)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/12 60.7 (2.55)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/1 154.8 (1.00)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/2 99.9 (1.55)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/4 66.2 (2.34)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/6 55.1 (2.81)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/12 60.7 (2.55)
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Benchmark #8: MD on COX-2 in Water using OPLS-AA (OpenMP Parallel)
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MACHINE TYPE (OS, Compiler) CPU CORE/THREAD SECONDS
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--------------------------- --- ----------- -------
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Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/1 236.1 (1.00)
132+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/2 178.8 (1.32)
133+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/4 122.9 (1.92)
134+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/6 106.3 (2.22)
135+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/12 99.2 (2.38)
116136
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/1 180.6 (1.00)
117137
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/2 133.3 (1.35)
118138
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/4 91.8 (1.97)
119139
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/8 77.4 (2.33)
120-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/1 243.1 (1.00)
121-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/2 183.6 (1.32)
122-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/4 128.1 (1.90)
123-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/6 110.5 (2.20)
124-
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/12 105.9 (2.30)
140+
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/1 243.1 (1.00)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/2 183.6 (1.32)
142+
Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/4 128.1 (1.90)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/6 110.5 (2.20)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/12 105.9 (2.30)
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Benchmark #9: MD on COX-2 in Water using AMOEBA (OpenMP Parallel)
127147

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MACHINE TYPE (OS, Compiler) CPU CORE/THREAD SECONDS
135155
--------------------------- --- ----------- -------
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157+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/1 1625.8 (1.00)
158+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/2 1112.8 (1.46)
159+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/4 658.7 (2.47)
160+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/6 530.5 (3.06)
161+
Mac Mini 2018 (macOS 15.4, GNU 14.2) Intel Core i7 6/12 484.2 (3.36)
137162
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/1 1086.2 (1.00)
138163
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/2 721.7 (1.51)
139164
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/4 437.3 (2.48)
140165
MacBook Air 15 (macOS 15.1, GNU 14.1) Apple M2 8/8 344.5 (3.15)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/1 1691.0 (1.00)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/2 1148.6 (1.47)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/4 702.8 (2.41)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/6 577.5 (2.93)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/12 557.8 (3.03)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/1 1691.0 (1.00)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/2 1148.6 (1.47)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/4 702.8 (2.41)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/6 577.5 (2.93)
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Razer Blade 15 (Ubuntu 24.04, GNU 13.3) Intel 9750H 6/12 557.8 (3.03)
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----------------------
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Times are measured with Tinker Version 8.11 and reported in total seconds,
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Times are measured with Tinker Version 25.1 and reported in total seconds,
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dimensioned to MAXATM=1000000. Each benchmark was run on an unloaded machine
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and is the fastest time obtained for that particular machine. The first five
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benchmarks are run serial on a single thread, while the last four benchmarks

‎example/orforglipron.key‎

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parameters ../params/basic.prm

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