
               --------------------------------------------------
               Benchmark Results from TINKER 5.1  (February 2010)
               --------------------------------------------------

 Benchmark #1: Calmodulin Energy Evaluation

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

 MACHINE TYPE                                 GHz    ENERGY  GRADIENT  HESSIAN
 ------------                                 ---    ------  --------  -------

 MacBook Pro (OSX 10.6.4, Intel 11.1)        2.93      1.84      3.37    10.46
 Mac Pro (OSX 10.5.5, Intel 11.1)            2.80      1.93      3.52    11.01
 Mac Pro (OSX 10.6.4, Intel 11.1)            2.66      2.90      5.61    15.28
 Mac Pro (Fedora 9, Intel 11.1, 32-bit)      2.66      2.55      5.05    15.24
 Mac Pro (Windows 7, Intel 11.1, 32-bit)     2.66      2.54      4.77    14.79
 Opteron 280 (CentOS 5.2, Intel 11.1)        2.40      2.41      4.79    16.84

 Benchmark #2: Crambin Crystal Energy Evaluation

 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                                 GHz    ENERGY  GRADIENT  HESSIAN
 ------------                                 ---    ------  --------  -------

 MacBook Pro (OSX 10.6.4, Intel 11.1)        2.93      3.16      4.41    19.13
 Mac Pro (OSX 10.5.5, Intel 11.1)            2.80      3.33      4.62    20.32
 Mac Pro (OSX 10.6.4, Intel 11.1)            2.66      3.99      5.73    24.11
 Mac Pro (Fedora 9, Intel 11.1, 32-bit)      2.66      3.73      5.07    25.16
 Mac Pro (Windows 7, Intel 11.1, 32-bit)     2.66      3.65      5.02    23.76
 Opteron 280 (CentOS 5.2, Intel 11.1)        2.40      5.48      7.27    33.59

 Benchmark #3: Peptide Normal Mode Calculation

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

 MACHINE TYPE                                 GHz             Seconds
 ------------                                 ---             -------

 MacBook Pro (OSX 10.6.4, Intel 11.1)        2.93                4.73
 Mac Pro (OSX 10.5.5, Intel 11.1)            2.80                4.95
 Mac Pro (OSX 10.6.4, Intel 11.1)            2.66                5.60
 Mac Pro (Fedora 9, Intel 11.1, 32-bit)      2.66                4.70
 Mac Pro (Windows 7, Intel 11.1, 32-bit)     2.66                4.76
 Opteron 280 (CentOS 5.2, Intel 11.1)        2.40                7.97

 Benchmark #4: TIP3P Water Box Molecular Dynamics

 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                                 GHz             Seconds
 ------------                                 ---             -------

 MacBook Pro (OSX 10.6.4, Intel 11.1)        2.93                16.9
 Mac Pro (OSX 10.5.5, Intel 11.1)            2.80                17.6
 Mac Pro (OSX 10.6.4, Intel 11.1)            2.66                24.6
 Mac Pro (Fedora 9, Intel 11.1, 32-bit)      2.66                20.8
 Mac Pro (Windows 7, Intel 11.1, 32-bit)     2.66                20.7
 Opteron 280 (CentOS 5.2, Intel 11.1)        2.40                21.7

 Benchmark #5: AMOEBA Water Box Molecular Dynamics

 MD run of 1000 MD Steps for 216 AMOEBA Waters in a 18.643 Ang Box,
 Neighbor Lists, PME with a 7.0 Ang Real-Space Cutoff, 9.0 Ang Cutoff
 for vdW, and 1.0 fs Time Step with Modified Beeman Integration

 MACHINE TYPE                                 GHz             Seconds
 ------------                                 ---             -------

 MacBook Pro (OSX 10.6.4, Intel 11.1)        2.93                 146
 Mac Pro (OSX 10.5.5, Intel 11.1)            2.80                 151
 Mac Pro (OSX 10.6.4, Intel 11.1)            2.66                 196
 Mac Pro (Fedora 9, Intel 11.1, 32-bit)      2.66                 189
 Mac Pro (Windows 7, Intel 11.1, 32-bit)     2.66                 185
 Opteron 280 (CentOS 5.2, Intel 11.1)        2.40                 248

 Benchmark #6: CHARMM DFHR-Water Molecular Dynamics

 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

 MACHINE TYPE                                 GHz             Seconds
 ------------                                 ---             -------

 MacBook Pro (OSX 10.6.4, Intel 11.1)        2.93                  80
 Mac Pro (OSX 10.5.5, Intel 11.1)            2.80                  83
 Mac Pro (OSX 10.6.4, Intel 11.1)            2.66                 107
 Mac Pro (Fedora 9, Intel 11.1, 32-bit)      2.66                  98
 Mac Pro (Windows 7, Intel 11.1, 32-bit)     2.66                  95
 Opteron 280 (CentOS 5.2, Intel 11.1)        2.40                 127

 Benchmark #7: AMOEBA DFHR-Water Molecular Dynamics

 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

 MACHINE TYPE                                 GHz             Seconds
 ------------                                 ---             -------

 MacBook Pro (OSX 10.6.4, Intel 11.1)        2.93                 735
 Mac Pro (OSX 10.5.5, Intel 11.1)            2.80                 765
 Mac Pro (OSX 10.6.4, Intel 11.1)            2.66                 998
 Mac Pro (Fedora 9, Intel 11.1, 32-bit)      2.66                 938
 Mac Pro (Windows 7, Intel 11.1, 32-bit)     2.66                 959
 Opteron 280 (CentOS 5.2, Intel 11.1)        2.40                1311

 ----------------------
 Times are reported in seconds and were measured with TINKER Version 5.1,
 dimensioned to MAXATM=25000 and MAXHESS=1000000. Each benchmark ran twice
 in rapid succession on a quiet machine, and times shown were taken from
 the second run.
