AMBER Archive (2005)Subject: AMBER: All the tests passed except prmtop and prepin...
From: mmv_at_whu.edu.cn
Date: Thu Mar 31 2005 - 03:59:26 CST
Hi all,
I installed amber8 on a k7 computer running debian based system.I run the configuration script by "-athlon ifort" option.
And MKL was installed.
When I "make test" ,something possible FAILURE message appeared.
I checked all the .dif files. Some error messages could be due to round off differences.While the others were dramatic different. For example:
vi antechamber/ash/prmtop.dif
17,19c17,19
< -1.1E+1 -1.0E+1 6.1 9.4E-1 1.8
< 1.1E+1 -1.1E+1 -1.0E+1 6.1 1.4
< 1.3 7.4E-1 4.9E-1 -2.8 2.0
---
> -1.1E+1 -1.0E+1 6.1 9.0E-1 1.9
> 1.1E+1 -1.1E+1 -1.0E+1 6.1 1.3
> 1.3 7.0E-1 5.0E-1 -2.7 1.9
I noticed all the failure tests associated with prmtop or prepin program except a really strange failure message:
vi $AMBERHOME/test/pheTI/out.p1.dif
190c190
< Ewald error estimate: 0.5094E-16
---
> Ewald error estimate: 0.0000
vi out.p1.save
......
DV/DL, AVERAGES OVER 10 STEPS
NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 0.00 PRESS = 0.0
Etot = 0.0000 EKtot = 0.0000 EPtot = 2.9891
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = -4.0247 1-4 EEL = 0.0000 VDWAALS = 7.0139
EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.5094E-16
......
vi out.p1
......
------------------------------------------------------------------------------
DV/DL, AVERAGES OVER 10 STEPS
NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 0.00 PRESS = 0.0
Etot = 0.0000 EKtot = 0.0000 EPtot = 2.9891
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = -4.0247 1-4 EEL = 0.0000 VDWAALS = 7.0139
EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.0000E+00
.......
I have no idea about the abnormal value 0.0000E+00.
I have installed amber8 for 3 times,first on a p4 machine running redhat9,then on the same machine running debian-based system,and this time on a k7 computer running the same debian system.
At the first time,I met very very slightly differences when making test. At the second time,all the tests passed.And this time,here comes a lot of problem.I also noticed that opteron system didn`t work well in the benchmark test,while I had thought AMD`s processors were more powerful compared with corresponding INTEL`s. Is all of these could be due to something called compatibility ?
Attachment is the output of "make test".
Thank you very much for help.
Best
Shuli.
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