
                 ----------------------------------------------
                 Benchmark Results from TINKER 4.1  (June 2003)
                 ----------------------------------------------

                   Benchmark #1: Calmodulin Energy Evaluation

            Isolated Calmodulin Molecule, 2264 Atoms, Amber parm94
            Force Field, All Interactions Computed with No Cutoffs

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

 Athlon XP 2400+ (RH 8.0, Intel)         2000     0.20    0.29    0.60    3.29
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000     0.19    0.29    0.67    3.60
 Athlon Thunderbird (RH 8.0, Intel)      1400     0.26    0.42    0.86    5.35
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400     0.25    0.41    0.96    6.00
 Athlon Classic (RH 8.0, Intel)           950     0.30    0.63    1.41    7.28
 Athlon Classic (RH 8.0, g77 3.2)         950     0.54    0.65    1.54    7.99
 Dell 400SC P4 Server (SuSE 7.3, Intel)  2800     0.13    0.32    0.61    2.14
 Dell 600SC P4 Server (RH 8.0, Intel)    2400     0.17    0.38    0.72    2.63
 Dell 600SC P4 Server (RH 8.0, g77 3.2)  2400     0.17    0.34    0.90    3.67
 Compaq Evo N610c P4 (RH 9.0, Intel)     2000     0.19    0.45    0.88    3.19
 Compaq Evo N610c P4 (RH 9.0, g77 3.2)   2000     0.33    0.41    1.08    4.36
 Compaq Evo N610c P4 (WinXP, Intel)      2000     0.19    0.42    0.79    3.03
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000     0.16    0.40    1.08    4.45
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733     0.43    1.94    3.86   14.63
 Compaq AlphaServer DS10 (Tru64 5.0)      466     0.36    1.53    2.64    8.86
 Compaq AlphaServer 4100 (Tru64 5.1A)     400     0.61    2.51    4.73   17.14
 SGI IndigoII R10K (Irix 6.5, MIPS)       195     1.17    3.49    6.35   23.03

                Benchmark #2: Crambin Crystal Energy Evaluation

            1360 Atoms in Periodic Unit Cell, OPLS-UA Force Field
            with PM Ewald for Electrostatics, 9.0 Ang vdw Cutoff

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

 Athlon XP 2400+ (RH 8.0, Intel)         2000     0.17    0.12    0.23    0.69
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000     0.16    0.13    0.24    0.70
 Athlon Thunderbird (RH 8.0, Intel)      1400     0.20    0.17    0.32    0.98
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400     0.21    0.18    0.33    1.04
 Athlon Classic (RH 8.0, Intel)           950     0.25    0.26    0.47    1.51
 Athlon Classic (RH 8.0, g77 3.2)         950     0.44    0.26    0.50    1.57
 Dell 400SC P4 Server (SuSE 7.3, Intel)  2800     0.10    0.10    0.19    0.47
 Dell 600SC P4 Server (RH 8.0, Intel)    2400     0.14    0.12    0.23    0.56
 Dell 600SC P4 Server (RH 8.0, g77 3.2)  2400     0.14    0.16    0.30    0.72
 Compaq Evo N610c P4 (RH 9.0, Intel)     2000     0.15    0.14    0.29    0.69
 Compaq Evo N610c P4 (RH 9.0, g77 3.2)   2000     0.27    0.20    0.38    0.97
 Compaq Evo N610c P4 (WinXP, Intel)      2000     0.18    0.16    0.28    0.67
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000     0.12    0.22    0.52    1.16
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733     0.34    0.42    0.81    2.43
 Compaq AlphaServer DS10 (Tru64 5.0)      466     0.29    0.40    0.70    1.93
 Compaq AlphaServer 4100 (Tru64 5.1A)     400     0.49    0.69    1.17    3.59
 SGI IndigoII R10K (Irix 6.5, MIPS)       195     0.92    0.74    1.41    3.89

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

 Athlon XP 2400+ (RH 8.0, Intel)         2000               25
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000               25
 Athlon Thunderbird (RH 8.0, Intel)      1400               32
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400               34
 Athlon Classic (RH 8.0, Intel)           950               48
 Athlon Classic (RH 8.0, g77 3.2)         950               50
 Dell 400SC P4 Server (SuSE 7.3, Intel)  2800               12
 Dell 600SC P4 Server (RH 8.0, Intel)    2400               15
 Dell 600SC P4 Server (RH 8.0, g77 3.2)  2400               16
 Compaq Evo N610c P4 (RH 9.0, Intel)     2000               18
 Compaq Evo N610c P4 (RH 9.0, g77 3.2)   2000               19
 Compaq Evo N610c P4 (WinXP, Intel)      2000               19
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000               20
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733               64
 Compaq AlphaServer DS10 (Tru64 5.0)      466               40
 Compaq AlphaServer 4100 (Tru64 5.1A)     400               75
 SGI IndigoII R10K (Irix 6.5, MIPS)       195              144

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

 Athlon XP 2400+ (RH 8.0, Intel)         2000               39
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000               50
 Athlon Thunderbird (RH 8.0, Intel)      1400               55
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400               71
 Athlon Classic (RH 8.0, Intel)           950               80
 Athlon Classic (RH 8.0, g77 3.2)         950               85
 Dell 400SC P4 Server (SuSE 7.3, Intel)  2800               38
 Dell 600SC P4 Server (RH 8.0, Intel)    2400               44
 Dell 600SC P4 Server (RH 8.0, g77 3.2)  2400               56
 Compaq Evo N610c P4 (RH 9.0, Intel)     2000               53
 Compaq Evo N610c P4 (RH 9.0, g77 3.2)   2000               65
 Compaq Evo N610c P4 (WinXP, Intel)      2000               55
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000               94
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733              170
 Compaq AlphaServer DS10 (Tru64 5.0)      466              133
 Compaq AlphaServer 4100 (Tru64 5.1A)     400              230
 SGI IndigoII R10K (Irix 6.5, MIPS)       195              280

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

 Athlon XP 2400+ (RH 8.0, Intel)         2000              114
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000              126
 Athlon Thunderbird (RH 8.0, Intel)      1400              161
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400              184
 Athlon Classic (RH 8.0, Intel)           950              275
 Athlon Classic (RH 8.0, g77 3.2)         950              297
 Dell 400SC P4 Server (SuSE 7.3, Intel)  2800              114
 Dell 600SC P4 Server (RH 8.0, Intel)    2400              134
 Dell 600SC P4 Server (RH 8.0, g77 3.2)  2400              171
 Compaq Evo N610c P4 (RH 9.0, Intel)     2000              162
 Compaq Evo N610c P4 (RH 9.0, g77 3.2)   2000              212
 Compaq Evo N610c P4 (WinXP, Intel)      2000              161
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000              263
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733              492
 Compaq AlphaServer DS10 (Tru64 5.0)      466              356
 Compaq AlphaServer 4100 (Tru64 5.1A)     400              639
 SGI IndigoII R10K (Irix 6.5, MIPS)       195              868

 ----------------------
 Times are reported in seconds and were measured with TINKER Version 4.1,
 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.
