On 21/11/2011 9:02 PM, Vasileios Tatsis wrote:
Dear Gromacs Users,
The following error messages appear while running MD simulations with
Gromacs 4.5.4:
- Cannot flush logfile - maybe you are out of quota?
- XTC error - maybe you are out of quota?
- Cannot read/write checkpoint; corrupt file, or maybe you are out of
quota?
- Cannot write trajectory frame; maybe you are out of quota?
GROMACS is having trouble writing a file when it wants to. In the
absence of further clues, I think your (network?) file system has some
issues. Check you have write permission for the directory into which you
are writing.
Mark
I use the following parameters for the output files:
###################################
; Output control
; frequency to write coordinates to output trajectory file
nstxout = 1000
; frequency to write velocities to output trajectory
nstvout = 1000
; frequency to write forces to output trajectory
nstfout = 0
; frequency to write energies to log file
nstlog = 1000
; frequency to write energies to energy file
nstenergy = 1000
; frequency to write coordinates to xtc trajectory
nstxtcout = 1000
; precision to write to xtc trajectory
xtc-precision = 1000
###################################
Also, I have to note that I have compiled Gromacs 4.5.4 with openMPI
1.4.3.
The available disk space is more than 0.4 TB.
Thanks in advance for your help
--
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