
                 ----------------------------------------------
                 Benchmark Results from TINKER 4.2  (June 2004)
                 ----------------------------------------------


                   Benchmark #1: Calmodulin Energy Evaluation

              Isolated Calmodulin Molecule, 2264 Atoms, Amber ff94
              Force Field, No Nonbonded Cutoffs, 10 Evaluations

 MACHINE TYPE                                 MHz    ENERGY  GRADIENT  HESSIAN
 ------------                                 ---    ------  --------  -------

 AMD Opteron 246 (Fedora2/64, Intel/32)      2000      2.46     5.53    19.43
 AMD Opteron 246 (Fedora2/64, gcc 3.3/64)    2000      2.45     5.39    17.72
 Athlon XP 2400+ (RH 8.0, Intel)             2000      2.67     5.68    32.60
 Dell P4/533 Desktop (Fedora1, Intel)        2660      3.28     6.57    23.70
 Dell 600SC P4 Server (RH 8.0, Intel)        2400      3.60     7.16    26.61
 Compaq Evo N610c P4 (RH 9.0, Intel)         2000      4.32     8.93    32.11
 Compaq Evo N610c P4 (WinXP, Intel)          2000      4.31     8.70    33.12
 Apple Macintosh G5 (OSX 10.3, g77 3.3)      2000      3.73     8.47    27.11
 Apple Macintosh G4 (OSX 10.3, g77 3.3)       733     21.25    42.71   161.92
 Compaq AlphaServer DS10 (Tru64 5.0)          466     13.73    25.78    90.04


                Benchmark #2: Crambin Crystal Energy Evaluation

           1360 Atoms in Periodic Unit Cell, OPLS-UA Force Field with
           PME for Electrostatics, 9.0 Ang vdw Cutoff, 10 Evaluations

 MACHINE TYPE                                 MHz    ENERGY  GRADIENT  HESSIAN
 ------------                                 ---    ------  --------  -------

 AMD Opteron 246 (Fedora2/64, Intel/32)      2000      0.95     1.80     4.81
 AMD Opteron 246 (Fedora2/64, gcc 3.3/64)    2000      0.96     1.66     3.94
 Athlon XP 2400+ (RH 8.0, Intel)             2000      1.13     2.18     7.08
 Dell P4/533 Desktop (Fedora1, Intel)        2660      0.96     1.97     5.19
 Dell 600SC P4 Server (RH 8.0, Intel)        2400      1.06     2.18     5.69
 Compaq Evo N610c P4 (RH 9.0, Intel)         2000      1.27     2.61     6.82
 Compaq Evo N610c P4 (WinXP, Intel)          2000      1.20     2.63     6.79
 Apple Macintosh G5 (OSX 10.3, g77 3.3)      2000      1.06     1.99     4.83
 Apple Macintosh G4 (OSX 10.3, g77 3.3)       733      4.47     8.49    26.47
 Compaq AlphaServer DS10 (Tru64 5.0)          466      3.98     6.74    19.52


                 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                                 MHz         NORMAL MODES
 ------------                                 ---         ------------

 AMD Opteron 246 (Fedora2/64, Intel/32)      2000               10
 AMD Opteron 246 (Fedora2/64, gcc 3.3/64)    2000               13
 Athlon XP 2400+ (RH 8.0, Intel)             2000               23
 Dell P4/533 Desktop (Fedora1, Intel)        2660               13
 Dell 600SC P4 Server (RH 8.0, Intel)        2400               15
 Compaq Evo N610c P4 (RH 9.0, Intel)         2000               18
 Compaq Evo N610c P4 (WinXP, Intel)          2000               20
 Apple Macintosh G5 (OSX 10.3, g77 3.3)      2000               14
 Apple Macintosh G4 (OSX 10.3, g77 3.3)       733               66
 Compaq AlphaServer DS10 (Tru64 5.0)          466               39


                Benchmark #4: TIP3P Water Box Molecular Dynamics

            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                                 MHz           DYNAMICS
 ------------                                 ---           --------

 AMD Opteron 246 (Fedora2/64, Intel/32)      2000               32
 AMD Opteron 246 (Fedora2/64, gcc 3.3/64)    2000               29
 Athlon XP 2400+ (RH 8.0, Intel)             2000               37
 Dell P4/533 Desktop (Fedora1, Intel)        2660               41
 Dell 600SC P4 Server (RH 8.0, Intel)        2400               44
 Compaq Evo N610c P4 (RH 9.0, Intel)         2000               60
 Compaq Evo N610c P4 (WinXP, Intel)          2000               58
 Apple Macintosh G5 (OSX 10.3, g77 3.3)      2000               42
 Apple Macintosh G4 (OSX 10.3, g77 3.3)       733              184
 Compaq AlphaServer DS10 (Tru64 5.0)          466              127


               Benchmark #5: AMOEBA Water Box Molecular Dynamics

            100 MD Steps for 216 AMOEBA Flexible Polarizable Atomic
            Multipole Waters in a 18.643 Ang Periodic Box, Standard
            Ewald Sum for Electrostatics, 12.0 Ang Cutoffs for vdW,
            1.0 fs Time Step with Modified Beeman Integration

 MACHINE TYPE                                 MHz           DYNAMICS
 ------------                                 ---           --------

 AMD Opteron 246 (Fedora2/64, Intel/32)      2000               93
 AMD Opteron 246 (Fedora2/64, gcc 3.3/64)    2000               95
 Athlon XP 2400+ (RH 8.0, Intel)             2000              113
 Dell P4/533 Desktop (Fedora1, Intel)        2660              126
 Dell 600SC P4 Server (RH 8.0, Intel)        2400              137
 Compaq Evo N610c P4 (RH 9.0, Intel)         2000              167
 Compaq Evo N610c P4 (WinXP, Intel)          2000              169
 Apple Macintosh G5 (OSX 10.3, g77 3.3)      2000              107
 Apple Macintosh G4 (OSX 10.3, g77 3.3)       733              416
 Compaq AlphaServer DS10 (Tru64 5.0)          466              360


 ----------------------
 Times are reported in seconds and were measured with TINKER Version 4.2,
 dimensioned to MAXATM=10000 and MAXHESS=1000000. Each benchmark ran twice
 in rapid succession on a quiet machine, and times shown were taken from
 the second run.
