I'm in the process of installing Amber on two machines, an Intel core
2 quad core server running Debian and a Sun Solaris installation.
On the sun, the cnstph test case is running as expected and producing
identical results to the standard.
On our Intel server, even the first step is producing drastically
different energies, especially EGB and by step 20 the states have
changed significantly from the standard. Parallel and serial
implementations are producing identical results, this just seems too
different to be a rounding change. Is this just a randomization
change or should we be looking deeper.
Thanks
Melinda Layten
cnstph energy outputs:
Standard/Sun:
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 355.72 PRESS = 0.0
Etot = -4105.8987 EKtot = 1762.6242 EPtot = -5868.5229
BOND = 64.4710 ANGLE = 230.5518 DIHED = 830.6145
1-4 NB = 415.5580 1-4 EEL = 3765.5754 VDWAALS = -1096.5582
EELEC = -8750.9534 EGB = -1327.7821 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 151.38 PRESS = 0.0
Etot = -4409.5041 EKtot = 750.0758 EPtot = -5159.5799
BOND = 198.3337 ANGLE = 688.7830 DIHED = 924.9432
1-4 NB = 451.5455 1-4 EEL = 3774.6634 VDWAALS = -1067.8172
EELEC = -8649.0618 EGB = -1480.9696 RESTRAINT = 0.0000
------------------------------------------------------------------------------
Intel:
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 355.72 PRESS = 0.0
Etot = -3871.7448 EKtot = 1762.6242 EPtot = -5634.3690
BOND = 64.4710 ANGLE = 230.5518 DIHED = 830.6145
1-4 NB = 415.5580 1-4 EEL = 3623.6672 VDWAALS = -1096.5582
EELEC = -6604.1032 EGB = -3098.5702 RESTRAINT = 0.0000
------------------------------------------------------------------------------
NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 153.51 PRESS = 0.0
Etot = -4158.6813 EKtot = 760.6689 EPtot = -4919.3502
BOND = 202.1132 ANGLE = 691.0621 DIHED = 938.7263
1-4 NB = 452.6111 1-4 EEL = 3586.3736 VDWAALS = -1070.0638
EELEC = -6567.6242 EGB = -3152.5485 RESTRAINT = 0.0000
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Received on Wed Oct 22 2008 - 05:08:22 PDT
