********>Bugfix 43: Author: Dave Case Date: 04/19/2005 Programs: sander Description: The output of one of the test cases was not updated to reflect the changes caused by bugfix.33. Fix: Apply the following patch to $AMBERHOME/test/nonper/mdout.cap.save ------------------------------------------------------------------------------ *** mdout.cap.save 2004/01/24 01:06:11 1.17 --- mdout.cap.save 2005/04/19 15:03:57 1.18 *************** *** 129,209 **** --------------------------------------------------- eedmeth=4: Setting switch to one everywhere ! --------------------------------------------------- Building list: 0 steps since previous list build. | Local SIZE OF NONBOND LIST = 1571562 | TOTAL SIZE OF NONBOND LIST = 1571562 NSTEP = 1 TIME(PS) = 4.002 TEMP(K) = 317.42 PRESS = 0.0 ! Etot = -3409.9453 EKtot = 2056.0343 EPtot = -5465.9796 BOND = 147.3094 ANGLE = 464.1439 DIHED = 413.8301 1-4 NB = 218.8979 1-4 EEL = 3459.2158 VDWAALS = 393.7375 ! EELEC = -10563.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 4.004 TEMP(K) = 317.89 PRESS = 0.0 ! Etot = -3123.6124 EKtot = 2059.0258 EPtot = -5182.6382 BOND = 149.3183 ANGLE = 462.3269 DIHED = 411.6598 1-4 NB = 217.5693 1-4 EEL = 3458.1943 VDWAALS = 396.5291 ! EELEC = -10278.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 4.006 TEMP(K) = 318.45 PRESS = 0.0 ! Etot = -2528.5047 EKtot = 2062.6979 EPtot = -4591.2026 BOND = 154.2724 ANGLE = 458.1540 DIHED = 409.7538 1-4 NB = 216.4012 1-4 EEL = 3455.6058 VDWAALS = 398.5538 ! EELEC = -9683.9435 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 4.008 TEMP(K) = 318.82 PRESS = 0.0 ! Etot = -2632.0275 EKtot = 2065.0507 EPtot = -4697.0781 BOND = 161.6466 ANGLE = 455.5082 DIHED = 408.7298 1-4 NB = 215.4566 1-4 EEL = 3452.2657 VDWAALS = 399.6555 ! EELEC = -9790.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 4.010 TEMP(K) = 319.14 PRESS = 0.0 ! Etot = -2212.6180 EKtot = 2067.1602 EPtot = -4279.7782 BOND = 167.9908 ANGLE = 455.5692 DIHED = 408.6553 1-4 NB = 214.7678 1-4 EEL = 3448.9252 VDWAALS = 400.1675 ! EELEC = -9375.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 4.012 TEMP(K) = 319.88 PRESS = 0.0 ! Etot = -2169.0050 EKtot = 2071.9568 EPtot = -4240.9618 BOND = 169.6594 ANGLE = 456.2291 DIHED = 409.1788 1-4 NB = 214.3992 1-4 EEL = 3446.2793 VDWAALS = 400.4213 ! EELEC = -9337.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 4.014 TEMP(K) = 320.95 PRESS = 0.0 ! Etot = -2262.0104 EKtot = 2078.8740 EPtot = -4340.8844 BOND = 166.8745 ANGLE = 455.2731 DIHED = 409.9817 1-4 NB = 214.4714 1-4 EEL = 3444.7230 VDWAALS = 400.3908 ! EELEC = -9432.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 4.016 TEMP(K) = 321.25 PRESS = 0.0 ! Etot = -2203.8057 EKtot = 2080.8099 EPtot = -4284.6156 BOND = 164.1768 ANGLE = 453.4067 DIHED = 411.0656 1-4 NB = 214.9906 1-4 EEL = 3444.2409 VDWAALS = 399.9285 ! EELEC = -9372.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 4.018 TEMP(K) = 319.88 PRESS = 0.0 ! Etot = -2395.9516 EKtot = 2071.9637 EPtot = -4467.9154 BOND = 165.7324 ANGLE = 453.2604 DIHED = 412.7197 1-4 NB = 215.7663 1-4 EEL = 3444.2575 VDWAALS = 399.1144 ! EELEC = -9558.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ List Build Triggered: Number of atoms triggering = 2 --- 129,218 ---- --------------------------------------------------- eedmeth=4: Setting switch to one everywhere ! --------------------------------------------------- Building list: 0 steps since previous list build. | Local SIZE OF NONBOND LIST = 1571562 | TOTAL SIZE OF NONBOND LIST = 1571562 NSTEP = 1 TIME(PS) = 4.002 TEMP(K) = 317.42 PRESS = 0.0 ! Etot = -3404.4787 EKtot = 2056.0343 EPtot = -5460.5130 BOND = 147.3094 ANGLE = 464.1439 DIHED = 413.8301 1-4 NB = 218.8979 1-4 EEL = 3459.2158 VDWAALS = 393.7375 ! EELEC = -10563.1142 EHBOND = 0.0000 RESTRAINT = 5.4666 ! EAMBER (non-restraint) = -5465.9796 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 4.004 TEMP(K) = 317.89 PRESS = 0.0 ! Etot = -3118.1049 EKtot = 2059.0258 EPtot = -5177.1307 BOND = 149.3183 ANGLE = 462.3269 DIHED = 411.6598 1-4 NB = 217.5693 1-4 EEL = 3458.1943 VDWAALS = 396.5291 ! EELEC = -10278.2360 EHBOND = 0.0000 RESTRAINT = 5.5075 ! EAMBER (non-restraint) = -5182.6382 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 4.006 TEMP(K) = 318.45 PRESS = 0.0 ! Etot = -2522.9589 EKtot = 2062.6979 EPtot = -4585.6568 BOND = 154.2724 ANGLE = 458.1540 DIHED = 409.7538 1-4 NB = 216.4012 1-4 EEL = 3455.6058 VDWAALS = 398.5538 ! EELEC = -9683.9435 EHBOND = 0.0000 RESTRAINT = 5.5458 ! EAMBER (non-restraint) = -4591.2026 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 4.008 TEMP(K) = 318.82 PRESS = 0.0 ! Etot = -2626.4425 EKtot = 2065.0507 EPtot = -4691.4932 BOND = 161.6466 ANGLE = 455.5082 DIHED = 408.7298 1-4 NB = 215.4566 1-4 EEL = 3452.2657 VDWAALS = 399.6555 ! EELEC = -9790.3406 EHBOND = 0.0000 RESTRAINT = 5.5849 ! EAMBER (non-restraint) = -4697.0781 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 4.010 TEMP(K) = 319.14 PRESS = 0.0 ! Etot = -2206.9886 EKtot = 2067.1602 EPtot = -4274.1488 BOND = 167.9908 ANGLE = 455.5692 DIHED = 408.6553 1-4 NB = 214.7678 1-4 EEL = 3448.9252 VDWAALS = 400.1675 ! EELEC = -9375.8541 EHBOND = 0.0000 RESTRAINT = 5.6294 ! EAMBER (non-restraint) = -4279.7782 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 4.012 TEMP(K) = 319.88 PRESS = 0.0 ! Etot = -2163.3249 EKtot = 2071.9568 EPtot = -4235.2817 BOND = 169.6594 ANGLE = 456.2291 DIHED = 409.1788 1-4 NB = 214.3992 1-4 EEL = 3446.2793 VDWAALS = 400.4213 ! EELEC = -9337.1289 EHBOND = 0.0000 RESTRAINT = 5.6801 ! EAMBER (non-restraint) = -4240.9618 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 4.014 TEMP(K) = 320.95 PRESS = 0.0 ! Etot = -2256.2752 EKtot = 2078.8740 EPtot = -4335.1492 BOND = 166.8745 ANGLE = 455.2731 DIHED = 409.9817 1-4 NB = 214.4714 1-4 EEL = 3444.7230 VDWAALS = 400.3908 ! EELEC = -9432.5989 EHBOND = 0.0000 RESTRAINT = 5.7352 ! EAMBER (non-restraint) = -4340.8844 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 4.016 TEMP(K) = 321.25 PRESS = 0.0 ! Etot = -2198.0108 EKtot = 2080.8099 EPtot = -4278.8206 BOND = 164.1768 ANGLE = 453.4067 DIHED = 411.0656 1-4 NB = 214.9906 1-4 EEL = 3444.2409 VDWAALS = 399.9285 ! EELEC = -9372.4246 EHBOND = 0.0000 RESTRAINT = 5.7949 ! EAMBER (non-restraint) = -4284.6156 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 4.018 TEMP(K) = 319.88 PRESS = 0.0 ! Etot = -2390.0945 EKtot = 2071.9637 EPtot = -4462.0582 BOND = 165.7324 ANGLE = 453.2604 DIHED = 412.7197 1-4 NB = 215.7663 1-4 EEL = 3444.2575 VDWAALS = 399.1144 ! EELEC = -9558.7661 EHBOND = 0.0000 RESTRAINT = 5.8572 ! EAMBER (non-restraint) = -4467.9154 ------------------------------------------------------------------------------ List Build Triggered: Number of atoms triggering = 2 *************** *** 213,222 **** | TOTAL SIZE OF NONBOND LIST = 1571719 NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 317.13 PRESS = 0.0 ! Etot = -2540.8014 EKtot = 2054.1400 EPtot = -4594.9413 BOND = 170.7752 ANGLE = 455.7520 DIHED = 415.1176 1-4 NB = 216.5013 1-4 EEL = 3443.8607 VDWAALS = 398.0380 ! EELEC = -9694.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ --- 222,232 ---- | TOTAL SIZE OF NONBOND LIST = 1571719 NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 317.13 PRESS = 0.0 ! Etot = -2534.8800 EKtot = 2054.1400 EPtot = -4589.0200 BOND = 170.7752 ANGLE = 455.7520 DIHED = 415.1176 1-4 NB = 216.5013 1-4 EEL = 3443.8607 VDWAALS = 398.0380 ! EELEC = -9694.9860 EHBOND = 0.0000 RESTRAINT = 5.9213 ! EAMBER (non-restraint) = -4594.9413 ------------------------------------------------------------------------------ *************** *** 224,233 **** NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 319.08 PRESS = 0.0 ! Etot = -2547.8282 EKtot = 2066.7713 EPtot = -4614.5995 BOND = 161.7756 ANGLE = 456.9623 DIHED = 411.0692 1-4 NB = 215.9222 1-4 EEL = 3449.7568 VDWAALS = 398.6537 ! EELEC = -9708.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ --- 234,244 ---- NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 319.08 PRESS = 0.0 ! Etot = -2542.1559 EKtot = 2066.7713 EPtot = -4608.9272 BOND = 161.7756 ANGLE = 456.9623 DIHED = 411.0692 1-4 NB = 215.9222 1-4 EEL = 3449.7568 VDWAALS = 398.6537 ! EELEC = -9708.7393 EHBOND = 0.0000 RESTRAINT = 5.6723 ! EAMBER (non-restraint) = -4614.5995 ------------------------------------------------------------------------------ *************** *** 235,245 **** NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 1.34 PRESS = 0.0 ! Etot = 395.1289 EKtot = 8.6714 EPtot = 388.8816 BOND = 8.0621 ANGLE = 3.4210 DIHED = 2.1183 1-4 NB = 1.3784 1-4 EEL = 5.7856 VDWAALS = 2.0087 ! EELEC = 390.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 ! |E(PBS) = 395.2894 ------------------------------------------------------------------------------ --- 246,257 ---- NSTEP = 10 TIME(PS) = 4.020 TEMP(K) = 1.34 PRESS = 0.0 ! Etot = 395.2189 EKtot = 8.6714 EPtot = 388.9719 BOND = 8.0621 ANGLE = 3.4210 DIHED = 2.1183 1-4 NB = 1.3784 1-4 EEL = 5.7856 VDWAALS = 2.0087 ! EELEC = 390.1930 EHBOND = 0.0000 RESTRAINT = 0.1450 ! EAMBER (non-restraint) = 388.8269 ! |E(PBS) = 395.3795 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Temporary workarounds: none