AMBER Archive (2003)

Subject: AMBER: compile problem?

From: Shuang Ding (sd517_at_nyu.edu)
Date: Tue Aug 05 2003 - 15:51:25 CDT

Dear Amber Users,

I tried to apply bugfix.38 to Sander, so I changed ew_setup.f file, download new MACHINE file for SGI Irix system, and recompiled amber7 on our origin 300.
But when I equilibrated DNA system before the production of MD simulation, the job ended with error. I check the output file, actually it finished all the steps, but no last "TIMINGS" part. Is this a compile problem? How should I do to fix it? Thanks a lot for your help.

the output file ended like this:

"A V E R A G E S O V E R 30000 S T E P S

 NSTEP = 30000 TIME(PS) = 30.000 TEMP(K) = 11.02 PRESS = -54.3
 Etot = -53619.7240 EKtot = 279.7491 EPtot = -53899.4731
 BOND = 38.1519 ANGLE = 146.4110 DIHED = 437.9580
 1-4 NB = 195.1154 1-4 EEL = -2519.2172 VDWAALS = 9365.5501
 EELEC = -61582.1090 EHBOND = 0.0000 RESTRAINT = 18.6667
 EAMBER (non-restraint) = -53918.1398
 EKCMT = 226.3045 VIRIAL = 396.9277 VOLUME = 122702.7647
                                                Density = 1.0620
 Ewald error estimate: 0.3231E-03
 --------------------------------------------------------------------------

      R M S F L U C T U A T I O N S

 NSTEP = 30000 TIME(PS) = 30.000 TEMP(K) = 3.04 PRESS = 167.1
 Etot = 823.2045 EKtot = 77.2007 EPtot = 766.3797
 BOND = 0.6897 ANGLE = 2.3863 DIHED = 0.7449
 1-4 NB = 0.6455 1-4 EEL = 1.6914 VDWAALS = 147.9835
 EELEC = 903.2897 EHBOND = 0.0000 RESTRAINT = 1.5664
 EAMBER (non-restraint) = 764.8134
 EKCMT = 61.7625 VIRIAL = 605.7075 VOLUME = 8403.4466
                                                Density = 0.0585
 Ewald error estimate: 0.8506E-04
 --------------------------------------------------------------------------"

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