
                  --------------------------------------------
                  Benchmark Results for TINKER 6.2  (May 2013)
                  --------------------------------------------

 Benchmark #1: Calmodulin Energy Evaluation (Serial)

 Gas-Phase Calmodulin Molecule, 2264 Atoms, Amber ff94 Force Field,
 No Nonbonded Cutoffs, 10 Evaluations

 MACHINE TYPE (OS, Compiler)                  GHz    ENERGY  GRADIENT  HESSIAN
 ---------------------------                  ---    ------  --------  -------

 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53      1.67      3.31     8.80
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66      2.78      4.90    12.81
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80      2.00      3.37     9.41
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66      1.66      3.30     8.70
 iMac 13.2 (OSX 10.8, Intel 13)              3.40      1.16      1.95     5.73
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40      1.35      3.37     9.66
 Opteron 280 (CentOS 5.2, Intel 12)          2.40      2.42      4.69    15.43

 Benchmark #2: Crambin Crystal Energy Evaluation (Serial)

 Crambin Unit Cell, 1360 Atoms in Periodic Unit Cell, OPLS-UA Force Field
 with PME for Electrostatics, 9.0 Ang vdw Cutoff, 100 Evaluations

 MACHINE TYPE (OS, Compiler)                  GHz    ENERGY  GRADIENT  HESSIAN
 ---------------------------                  ---    ------  --------  -------

 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53      3.09      4.36    15.80
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66      4.28      5.71    20.78
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80      3.64      4.88    17.61
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66      3.09      4.34    15.73
 iMac 13.2 (OSX 10.8, Intel 13)              3.40      1.98      2.74    10.55
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40      2.96      4.18    16.73
 Opteron 280 (CentOS 5.2, Intel 12)          2.40      5.76      7.68    30.61

 Benchmark #3: Peptide Normal Mode Calculation (Serial)

 Normal Modes of the Hessian and Vibration Freqencies of a 20-Amino Acid,
 328-Atom Peptide, OPLS-AA Force Field without Cutoffs

 MACHINE TYPE (OS, Compiler)                  GHz             Seconds
 ---------------------------                  ---             -------

 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53                4.43
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66                6.22
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80                5.53
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66                3.51
 iMac 13.2 (OSX 10.8, Intel 13)              3.40                1.93
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40                3.82
 Opteron 280 (CentOS 5.2, Intel 12)          2.40                7.98

 Benchmark #4: TIP3P Water Box Molecular Dynamics (Serial)

 MD run of 1000 MD 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 Integration

 MACHINE TYPE (OS, Compiler)                  GHz             Seconds
 ---------------------------                  ---             -------

 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53                16.9
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66                23.1
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80                16.8
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66                16.6
 iMac 13.2 (OSX 10.8, Intel 13)              3.40                 9.7
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40                15.2
 Opteron 280 (CentOS 5.2, Intel 12)          2.40                21.7

 Benchmark #5: AMOEBA Water Box Molecular Dynamics (Serial)

 MD run of 1000 MD 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, 1.0 fs Time Step with Modified Beeman Integration,
 and 0.00001 RMS Induced Dipole Convergence

 MACHINE TYPE (OS, Compiler)                  GHz             Seconds
 ---------------------------                  ---             -------

 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53                 132
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66                 182
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80                 149
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66                 131
 iMac 13.2 (OSX 10.8, Intel 13)              3.40                  87
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40                 143
 Opteron 280 (CentOS 5.2, Intel 12)          2.40                 293

 Benchmark #6: CHARMM DHFR-Water Molecular Dynamics (Parallel, OpenMP)

 MD run of 100 MD Steps for CHARMM DHFR-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 Integration;
 OpenMP timings reported as "wall clock" time for benchmark

 MACHINE TYPE (OS, Compiler)                  GHz    Cores/Threads     Seconds
 ---------------------------                  ---    -------------     -------

 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53         2/1        80 (1.00)
 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53         2/2        52 (1.54)
 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53         2/4        44 (1.82)
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66         4/1       110 (1.00)
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66         4/2        66 (1.67)
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66         4/4        44 (2.50)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/1        87 (1.00)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/2        54 (1.61)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/4        36 (2.42)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/6        31 (2.81)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/8        27 (3.22)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/1        77 (1.00)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/2        46 (1.67)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/4        30 (2.57)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/8        23 (3.35)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/12       22 (3.50)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/24       24 (3.21)
 iMac 13.2 (OSX 10.8, Intel 13)              3.40         4/1        51 (1.00)
 iMac 13.2 (OSX 10.8, Intel 13)              3.40         4/2        31 (1.65)
 iMac 13.2 (OSX 10.8, Intel 13)              3.40         4/4        23 (2.22)
 iMac 13.2 (OSX 10.8, Intel 13)              3.40         4/8        20 (2.55)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/1        80 (1.00)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/2        48 (1.67)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/4        54 (1.48)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/6        43 (1.86)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/8        44 (1.82)
 Opteron 280 (CentOS 5.2, Intel 12)          2.40         4/1       138 (1.00)
 Opteron 280 (CentOS 5.2, Intel 12)          2.40         4/2        85 (1.62)
 Opteron 280 (CentOS 5.2, Intel 12)          2.40         4/4        58 (2.38)

 Benchmark #7: AMOEBA DHFR-Water Molecular Dynamics (Parallel, OpenMP)

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

 MACHINE TYPE (OS, Compiler)                  GHz    Cores/Threads     Seconds
 ---------------------------                  ---    -------------     -------

 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53         2/1       639 (1.00)
 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53         2/2       384 (1.66)
 MacBook Pro 6.1 (OSX 10.6, Intel 12)        2.53         2/4       329 (1.94)
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66         4/1       829 (1.00)
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66         4/2       484 (1.71)
 Mac Pro 1.1 (OSX 10.6, Intel 12)            2.66         4/4       282 (2.94)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/1       682 (1.00)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/2       399 (1.71)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/4       229 (2.98)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/6       179 (3.81)
 Mac Pro 3.1 (OSX 10.6, Intel 12)            2.80         8/8       152 (4.49)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/1       584 (1.00)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/2       311 (1.88)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/4       189 (3.09)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/8       127 (4.60)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/12      114 (5.12)
 Mac Pro 5.1 (OSX 10.6, Intel 12)            2.66        12/24      104 (5.62)
 iMac 13.2 (OSX 10.8, Intel 13)              3.40         4/1       391 (1.00)
 iMac 13.2 (OSX 10.8, Intel 13)              3.40         4/2       215 (1.82)
 iMac 13.2 (OSX 10.8, Intel 13)              3.40         4/4       154 (2.54)
 iMac 13.2 (OSX 10.8, Intel 13)              3.40         4/8       110 (3.55)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/1       634 (1.00)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/2       356 (1.79)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/4       194 (3.27)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/6       210 (3.02)
 Intel ES-2609 (CentOS 5.8, Intel 12)        2.40         8/8       194 (3.27)
 Opteron 280 (CentOS 5.2, Intel 12)          2.40         4/1      1366 (1.00)
 Opteron 280 (CentOS 5.2, Intel 12)          2.40         4/2       804 (1.70) 
 Opteron 280 (CentOS 5.2, Intel 12)          2.40         4/4       474 (2.88)

 ----------------------
 Times are reported in seconds and were measured with TINKER Version 6.2,
 dimensioned to MAXATM=100000 and MAXHESS=1000000. Each benchmark ran twice
 in rapid succession on a quiet machine, and times shown were taken from
 the second run. The first 5 benchmarks were run in serial with a single
 thread, while the last two benchmarks test OpenMP parallel performance.
