Benchmark Results
=================

The tables in this section provide CPU benchmarks for basic Tinker energy and derivative evaluations, vibrational analysis and molecular dynamics simulation. All times are in seconds and were measured with Tinker executables dimensioned to a maximum of 1000000 atoms. Each benchmark was run on an unloaded machine and is the fastest time reported for that particular machine. The first five benchmarks are run serial on a single thread, while the last four benchmarks reflect OpenMP parallel performance.

Calmodulin Energy Evaluation (Serial)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Gas-Phase Calmodulin Molecule, 2264 Atoms, Amber ff94 Force Field, No Nonbonded Cutoffs, 100 Evaluations

**Machine Type (OS/Compiler)                                   CPU             Energy      Gradient     Hessian**

.. code-block:: text

 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7     5.6       10.6       37.1
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2       3.1        6.1       20.4
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H      5.7        9.8       36.3

Crambin Crystal Energy Evaluation (Serial)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Crambin Unit Cell, 1360 Atoms in Periodic Unit Cell, OPLS-UA Force Field with PME Electrostatics, 9.0 Ang vdw Cutoff, 1000 Evaluations

**Machine Type (OS/Compiler)                                   CPU             Energy      Gradient     Hessian**

.. code-block:: text

 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7    14.6       18.6       67.8
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2      10.5       13.0       49.7
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H     13.6       17.5       70.6

Crambin Normal Mode Calculation (Serial)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Hessian Eigenvalues, Normal Modes and Vibrational Freqencies for the 42-Amino Acid, 642-Atom Protein Crambin, CHARMM-22 Force Field with Cutoffs

**Machine Type (OS/Compiler)                                 CPU                        Seconds**

.. code-block:: text

 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7            10.8
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2              15.3
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H             11.0

Water Box Molecular Dynamics using TIP3P (Serial)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

MD run of 10000 Steps for 216 TIP3P Waters in 18.643 Ang Periodic Box, 9.0 Ang Shifted & Switched Cutoffs, Rattle for Rigid TIP3P, 1.0 fs Time Step with Modified Beeman Integrator

**Machine Type (OS/Compiler)                                 CPU                        Seconds**

.. code-block:: text

 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7            55.6
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2              49.1
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H             54.4

Water Box Molecular Dynamics using AMOEBA (Serial)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

MD run of 1000 Steps for 216 AMOEBA Waters in a 18.643 Ang Box, Neighbor Lists, PME with a 20x20x20 FFT and 7.0 Ang Real-Space Cutoff, 9.0 Ang vdW Cutoff with Correction, 1.0 fs Time Step with Modified Beeman Integrator, and 0.00001 RMS Induced Dipole Convergence

**Machine Type (OS/Compiler)                                 CPU                        Seconds**

.. code-block:: text

 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7            37.5
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2              26.2
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H             38.0

MD on DHFR in Water using CHARMM (OpenMP Parallel)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

MD run of 100 Steps for CHARMM DHFR in Water (23558 Atoms, 62.23 Ang Box), Neighbor Lists, PME with a 64x64x64 FFT and 7.0 Ang Real-Space Cutoff, 9.0 Ang vdW Cutoff, 1.0 fs Time Step with Modified Beeman Integrator; OpenMP timings as "wall clock" time, with parallel speedup in parentheses

**Machine Type (OS/Compiler)                              CPU               Core/Thread             Seconds**

.. code-block:: text

 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/1        32.9 (1.00)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/2        23.0 (1.43)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/4        15.6 (2.11)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/6        12.8 (2.57)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7      6/12        11.1 (2.96)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/1        26.8 (1.00)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/2        18.1 (1.48)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/4        12.4 (2.16)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/8         9.4 (2.85)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/1        32.5 (1.00)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/2        22.1 (1.47)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/4        15.4 (2.11)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/6        13.0 (2.50)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H       6/12        12.8 (2.54)

MD on DHFR in Water using AMOEBA (OpenMP Parallel)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

MD run of 100 Steps for AMOEBA DHFR in Water (23558 Atoms, 62.23 Ang Box), Neighbor Lists, PME with a 64x64x64 FFT and 7.0 Ang Real-Space Cutoff, 9.0 Ang vdW Cutoff with Correction, 1.0 fs Time Step with Modified Beeman Integrator, and 0.00001 RMS Induced Dipole Convergence; OpenMP timings reported as "wall clock" time, with parallel speedup in parentheses

**Machine Type (OS/Compiler)                              CPU               Core/Thread             Seconds**

.. code-block:: text

 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/1       157.0 (1.00)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/2       100.1 (1.57)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/4        63.0 (2.49)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/6        52.0 (3.02)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7      6/12        47.6 (3.30)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/1       102.5 (1.00)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/2        64.4 (1.59)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/4        40.9 (2.51)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/8        31.4 (3.26)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/1       154.8 (1.00)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/2        99.9 (1.55)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/4        66.2 (2.34)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/6        55.1 (2.81)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H       6/12        60.7 (2.55)

MD on COX-2 in Water using OPLS-AA (OpenMP Parallel)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

MD run of 100 Steps for OPLS-AA COX-2 in Water (174219 Atoms, 120.0 Ang Box), Neighbor Lists, PME with a 128x128x128 FFT and 7.0 Ang Real-Space Cutoff, 9.0 Ang vdW Cutoff, 1.0 fs Time Step with Modified Beeman Integrator; RATTLE for all X-H bonds and rigid TIP3P Water; OpenMP timings reported as "wall clock" time, with parallel speedup in parentheses

**Machine Type (OS/Compiler)                              CPU               Core/Thread             Seconds**

.. code-block:: text

 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/1       236.1 (1.00)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/2       178.8 (1.32)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/4       122.9 (1.92)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/6       106.3 (2.22)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7      6/12        99.2 (2.38)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/1       180.6 (1.00)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/2       133.3 (1.35)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/4        91.8 (1.97)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/8        77.4 (2.33)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/1       243.1 (1.00)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/2       183.6 (1.32)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/4       128.1 (1.90)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/6       110.5 (2.20)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H       6/12       105.9 (2.30)

MD on COX-2 in Water using AMOEBA (OpenMP Parallel)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

MD run of 100 Steps for AMOEBA COX-2 in Water (174219 Atoms, 120.0 Ang Box), Neighbor Lists, PME with a 128x128x128 FFT and 7.0 Ang Real-Space Cutoff, 9.0 Ang vdW Cutoff with Correction, 1.0 fs Time Step with Modified Beeman Integrator, and 0.00001 RMS Induced Dipole Convergence; OpenMP timings reported as "wall clock" time, with parallel speedup in parentheses

**Machine Type (OS/Compiler)                              CPU               Core/Thread             Seconds**

.. code-block:: text

 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/1      1625.8 (1.00)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/2      1112.8 (1.46)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/4       658.7 (2.47)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7       6/6       530.5 (3.06)
 Mac Mini 2018 (macOS 15.4, GNU 14.2)      Intel Core i7      6/12       484.2 (3.36)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/1      1086.2 (1.00)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/2       721.7 (1.51)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/4       437.3 (2.48)
 MacBook Air 15 (macOS 15.1, GNU 14.1)        Apple M2         8/8       344.5 (3.15)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/1      1691.0 (1.00)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/2      1148.6 (1.47)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/4       702.8 (2.41)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H        6/6       577.5 (2.93)
 Razer Blade 15 (Ubuntu 24.04, GNU 13.3)    Intel 9750H       6/12       557.8 (3.03)
