AMBER Archive (2009)

Subject: [AMBER] Fortran error in standard simulation

From: Oliver Kuhn (oak.amber_at_web.de)
Date: Mon Nov 23 2009 - 03:26:30 CST

Hi ambers,

I'm doing standard simulation with pmemd. I'm running the production phase in separate 0.5ns trajectory pieces.
After a while, the following error occurs (- this happens in many simulations):

...
+ mpirun -np 4 /usr/local/amber10/exe/pmemd -O -i prod.in -o prod14.out -p com.TIP3PBOX.top -c prod13.rst -r prod14.rst -x prod14.mdcrd
+ mpirun -np 4 /usr/local/amber10/exe/pmemd -O -i prod.in -o prod15.out -p com.TIP3PBOX.top -c prod14.rst -r prod15.rst -x prod15.mdcrd
At line 503 of file runfiles.f90 (unit = 16, file = 'prod15.rst')
Fortran runtime error: End of file

prod15.out looks normal:
...
 NSTEP = 184500 TIME(PS) = 7419.000 TEMP(K) = 301.85 PRESS = -48.6
 Etot = -176038.3431 EKtot = 42590.4530 EPtot = -218628.7961
 BOND = 548.6152 ANGLE = 1504.6764 DIHED = 2002.1471
 1-4 NB = 650.8195 1-4 EEL = 7825.1630 VDWAALS = 30127.9882
 EELEC = -261288.2055 EHBOND = 0.0000 RESTRAINT = 0.0000
 EKCMT = 20228.2208 VIRIAL = 20973.2177 VOLUME = 710381.3155
                                                    Density = 0.9946
 Ewald error estimate: 0.2048E-04
 ------------------------------------------------------------------------------

 NSTEP = 185000 TIME(PS) = 7420.000 TEMP(K) = 299.82 PRESS = -7.2
 Etot = -176568.8826 EKtot = 42304.8969 EPtot = -218873.7796
 BOND = 516.8516 ANGLE = 1437.3476 DIHED = 1976.7437
 1-4 NB = 668.7281 1-4 EEL = 7851.4042 VDWAALS = 30422.3471
 EELEC = -261747.2017 EHBOND = 0.0000 RESTRAINT = 0.0000
 EKCMT = 20246.5182 VIRIAL = 20356.9734 VOLUME = 710853.9439
                                                    Density = 0.9939
 Ewald error estimate: 0.4564E-04
 ------------------------------------------------------------------------------

I had the impression that the simulations slowed down and then came to rest with that error.

Any help is appreciated.

Best regards,
Oliver Kuhn

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