
                 ---------------------------------------------
                 Benchmark Results from TINKER 4.0  (Feb 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     0.13    0.28    0.60    2.96
 Athlon XP 2400+ (RH 8.0, PGI)           2000     0.16    0.31    0.70    3.60
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000     0.17    0.28    0.66    3.67
 Athlon Thunderbird (RH 8.0, Intel)      1400     0.22    0.41    0.86    5.15
 Athlon Thunderbird (RH 8.0, PGI)        1400     0.21    0.44    1.00    5.92
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400     0.19    0.40    0.94    5.81
 Athlon Classic (RH 8.0, Intel)           950     0.30    0.64    1.42    7.07
 Athlon Classic (RH 8.0, PGI)             950     0.30    0.69    1.65    7.96
 Athlon Classic (RH 8.0, g77 3.2)         950     0.31    0.63    1.57    7.94
 Compaq Evo N610c P4 (RH 8.0, Intel)     2000     0.18    0.45    0.87    3.08
 Compaq Evo N610c P4 (RH 8.0, PGI)       2000     0.22    0.44    1.06    4.27
 Compaq Evo N610c P4 (RH 8.0, Absoft)    2000     0.17    0.52    1.06    3.95
 Compaq Evo N610c P4 (RH 8.0, g77 3.2)   2000     0.19    0.41    1.07    4.41
 Compaq Evo N610c P4 (WinXP, CVF 6.6)    2000     0.16    0.38    0.98    3.54
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000     0.16    0.40    1.08    4.45
 Apple Power Mac G4 (OSX 10.2, Absoft)    733     0.41    2.96    5.12   17.83
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733     0.37    1.98    3.79   14.48
 Compaq AlphaServer DS10 (Tru64 5.0)      466     0.35    1.33    1.93    8.40
 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     0.12    0.12    0.21    0.66
 Athlon XP 2400+ (RH 8.0, PGI)           2000     0.13    0.14    0.24    0.63
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000     0.14    0.13    0.28    0.81
 Athlon Thunderbird (RH 8.0, Intel)      1400     0.19    0.17    0.30    0.91
 Athlon Thunderbird (RH 8.0, PGI)        1400     0.18    0.18    0.32    0.91
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400     0.17    0.17    0.38    1.11
 Athlon Classic (RH 8.0, Intel)           950     0.26    0.25    0.47    1.46
 Athlon Classic (RH 8.0, PGI)             950     0.29    0.27    0.50    1.42
 Athlon Classic (RH 8.0, g77 3.2)         950     0.27    0.27    0.56    1.70
 Compaq Evo N610c P4 (RH 8.0, Intel)     2000     0.15    0.14    0.27    0.64
 Compaq Evo N610c P4 (RH 8.0, PGI)       2000     0.22    0.19    0.33    0.88
 Compaq Evo N610c P4 (RH 8.0, Absoft)    2000     0.14    0.22    0.39    0.84
 Compaq Evo N610c P4 (RH 8.0, g77 3.2)   2000     0.15    0.20    0.45    1.13
 Compaq Evo N610c P4 (WinXP, CVF 6.6)    2000     0.14    0.17    0.33    0.83
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000     0.12    0.22    0.52    1.16
 Apple Power Mac G4 (OSX 10.2, Absoft)    733     0.32    0.58    1.09    3.11
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733     0.31    0.42    0.79    2.37
 Compaq AlphaServer DS10 (Tru64 5.0)      466     0.29    0.38    0.64    1.95
 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               22
 Athlon XP 2400+ (RH 8.0, PGI)           2000               26
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000               24
 Athlon Thunderbird (RH 8.0, Intel)      1400               31
 Athlon Thunderbird (RH 8.0, PGI)        1400               34
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400               33
 Athlon Classic (RH 8.0, Intel)           950               46
 Athlon Classic (RH 8.0, PGI)             950               51
 Athlon Classic (RH 8.0, g77 3.2)         950               48
 Compaq Evo N610c P4 (RH 8.0, Intel)     2000               19
 Compaq Evo N610c P4 (RH 8.0, PGI)       2000               19
 Compaq Evo N610c P4 (RH 8.0, Absoft)    2000               20
 Compaq Evo N610c P4 (RH 8.0, g77 3.2)   2000               19
 Compaq Evo N610c P4 (WinXP, CVF 6.6)    2000               19
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000               20
 Apple Power Mac G4 (OSX 10.2, Absoft)    733               67
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733               62
 Compaq AlphaServer DS10 (Tru64 5.0)      466               39
 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               37
 Athlon XP 2400+ (RH 8.0, PGI)           2000               34
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000               45
 Athlon Thunderbird (RH 8.0, Intel)      1400               52
 Athlon Thunderbird (RH 8.0, PGI)        1400               47
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400               63
 Athlon Classic (RH 8.0, Intel)           950               77
 Athlon Classic (RH 8.0, PGI)             950               71
 Athlon Classic (RH 8.0, g77 3.2)         950               96
 Compaq Evo N610c P4 (RH 8.0, Intel)     2000               53
 Compaq Evo N610c P4 (RH 8.0, PGI)       2000               54
 Compaq Evo N610c P4 (RH 8.0, Absoft)    2000               55
 Compaq Evo N610c P4 (RH 8.0, g77 3.2)   2000               91
 Compaq Evo N610c P4 (WinXP, CVF 6.6)    2000               63
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000               94
 Apple Power Mac G4 (OSX 10.2, Absoft)    733              209
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733              170
 Compaq AlphaServer DS10 (Tru64 5.0)      466              106
 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              108
 Athlon XP 2400+ (RH 8.0, PGI)           2000              104
 Athlon XP 2400+ (RH 8.0, g77 3.2)       2000              128
 Athlon Thunderbird (RH 8.0, Intel)      1400              165
 Athlon Thunderbird (RH 8.0, PGI)        1400              158
 Athlon Thunderbird (RH 8.0, g77 3.2)    1400              183
 Athlon Classic (RH 8.0, Intel)           950              282
 Athlon Classic (RH 8.0, PGI)             950              261
 Athlon Classic (RH 8.0, g77 3.2)         950              307
 Compaq Evo N610c P4 (RH 8.0, Intel)     2000              156
 Compaq Evo N610c P4 (RH 8.0, PGI)       2000              191
 Compaq Evo N610c P4 (RH 8.0, Absoft)    2000              226
 Compaq Evo N610c P4 (RH 8.0, g77 3.2)   2000              243
 Compaq Evo N610c P4 (WinXP, CVF 6.6)    2000              176
 Compaq Evo N610c P4 (WinXP, g77 3.2)    2000              263
 Apple Power Mac G4 (OSX 10.2, Absoft)    733              680
 Apple Power Mac G4 (OSX 10.2, g77 3.3)   733              479
 Compaq AlphaServer DS10 (Tru64 5.0)      466              358
 SGI IndigoII R10K (Irix 6.5, MIPS)       195              868


 ----------------------
 Times are reported in seconds and were measured with TINKER Version 4.0,
 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.
