
                 ----------------------------------------------
                 Benchmark Results from TINKER 4.3  (June 2005)
                 ----------------------------------------------

                   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
 ------------                                 ---    ------  --------  -------

 HP Compaq nc8230 (FC 3.0, Intel 8.1)        2000      3.39     7.13    23.68
 HP Compaq nc8230 (FC 3.0, g95)              2000      4.38     8.74    31.55
 Compaq Evo N610c P4 (RH 9.0, Intel 8.1)     2000      4.40     8.92    33.81
 Compaq Evo N610c P4 (RH 9.0, PGI 5.0-2)     2000      4.52    11.10    43.81
 Compaq Evo N610c P4 (WinXP, Intel)          2000      4.31     8.70    33.12

                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
 ------------                                 ---    ------  --------  -------

 HP Compaq nc8230 (FC 3.0, Intel 8.1)        2000      0.79     1.68     4.87
 HP Compaq nc8230 (FC 3.0, g95)              2000      1.36     2.41     6.27
 Compaq Evo N610c P4 (RH 9.0, Intel 8.1)     2000      1.28     2.68     6.87
 Compaq Evo N610c P4 (RH 9.0, PGI 5.0-2)     2000      1.94     3.56     9.48
 Compaq Evo N610c P4 (WinXP, Intel)          2000      1.20     2.63     6.79

                 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
 ------------                                 ---         ------------

 HP Compaq nc8230 (FC 3.0, Intel 8.1)        2000               10
 HP Compaq nc8230 (FC 3.0, g95)              2000               14
 Compaq Evo N610c P4 (RH 9.0, Intel 8.1)     2000               18
 Compaq Evo N610c P4 (RH 9.0, PGI 5.0-2)     2000               19
 Compaq Evo N610c P4 (WinXP, Intel)          2000               20

                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
 ------------                                 ---           --------

 HP Compaq nc8230 (FC 3.0, Intel 8.1)        2000               38
 HP Compaq nc8230 (FC 3.0, g95)              2000               46
 Compaq Evo N610c P4 (RH 9.0, Intel 8.1)     2000               55
 Compaq Evo N610c P4 (RH 9.0, PGI 5.0-2)     2000               58
 Compaq Evo N610c P4 (WinXP, Intel)          2000               58

               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
 ------------                                 ---           --------

 HP Compaq nc8230 (FC 3.0, Intel 8.1)        2000              103 
 HP Compaq nc8230 (FC 3.0, g95)              2000              148
 Compaq Evo N610c P4 (RH 9.0, Intel 8.1)     2000              169
 Compaq Evo N610c P4 (RH 9.0, PGI 5.0-2)     2000              221
 Compaq Evo N610c P4 (WinXP, Intel)          2000              169

 ----------------------
 Times are reported in seconds and were measured with TINKER Version 4.3,
 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.
