Antw: [gmx-users] NaN error using mdrun-gpu
Bongkeun Kim
bkim at chem.ucsb.edu
Wed Dec 15 18:37:25 CET 2010
Hello,
This is the output from deviceQuery command:
./deviceQuery Starting...
CUDA Device Query (Runtime API) version (CUDART static linking)
There are 4 devices supporting CUDA
Device 0: "Tesla T10 Processor"
CUDA Driver Version: 3.20
CUDA Runtime Version: 3.20
CUDA Capability Major revision number: 1
CUDA Capability Minor revision number: 3
Total amount of global memory: 4294770688 bytes
Number of multiprocessors: 30
Number of cores: 240
Total amount of constant memory: 65536 bytes
Total amount of shared memory per block: 16384 bytes
Total number of registers available per block: 16384
Warp size: 32
Maximum number of threads per block: 512
Maximum sizes of each dimension of a block: 512 x 512 x 64
Maximum sizes of each dimension of a grid: 65535 x 65535 x 1
Maximum memory pitch: 2147483647 bytes
Texture alignment: 256 bytes
Clock rate: 1.44 GHz
Concurrent copy and execution: Yes
Run time limit on kernels: No
Integrated: No
Support host page-locked memory mapping: Yes
Compute mode: Default (multiple
host threads can use this device simultaneously)
Device 1: "Tesla T10 Processor"
CUDA Driver Version: 3.20
CUDA Runtime Version: 3.20
CUDA Capability Major revision number: 1
CUDA Capability Minor revision number: 3
Total amount of global memory: 4294770688 bytes
Number of multiprocessors: 30
Number of cores: 240
Total amount of constant memory: 65536 bytes
Total amount of shared memory per block: 16384 bytes
Total number of registers available per block: 16384
Warp size: 32
Maximum number of threads per block: 512
Maximum sizes of each dimension of a block: 512 x 512 x 64
Maximum sizes of each dimension of a grid: 65535 x 65535 x 1
Maximum memory pitch: 2147483647 bytes
Texture alignment: 256 bytes
Clock rate: 1.44 GHz
Concurrent copy and execution: Yes
Run time limit on kernels: No
Integrated: No
Support host page-locked memory mapping: Yes
Compute mode: Default (multiple
host threads can use this device simultaneously)
Device 2: "Tesla T10 Processor"
CUDA Driver Version: 3.20
CUDA Runtime Version: 3.20
CUDA Capability Major revision number: 1
CUDA Capability Minor revision number: 3
Total amount of global memory: 4294770688 bytes
Number of multiprocessors: 30
Number of cores: 240
Total amount of constant memory: 65536 bytes
Total amount of shared memory per block: 16384 bytes
Total number of registers available per block: 16384
Warp size: 32
Maximum number of threads per block: 512
Maximum sizes of each dimension of a block: 512 x 512 x 64
Maximum sizes of each dimension of a grid: 65535 x 65535 x 1
Maximum memory pitch: 2147483647 bytes
Texture alignment: 256 bytes
Clock rate: 1.44 GHz
Concurrent copy and execution: Yes
Run time limit on kernels: No
Integrated: No
Support host page-locked memory mapping: Yes
Compute mode: Default (multiple
host threads can use this device simultaneously)
Device 3: "Tesla T10 Processor"
CUDA Driver Version: 3.20
CUDA Runtime Version: 3.20
CUDA Capability Major revision number: 1
CUDA Capability Minor revision number: 3
Total amount of global memory: 4294770688 bytes
Number of multiprocessors: 30
Number of cores: 240
Total amount of constant memory: 65536 bytes
Total amount of shared memory per block: 16384 bytes
Total number of registers available per block: 16384
Warp size: 32
Maximum number of threads per block: 512
Maximum sizes of each dimension of a block: 512 x 512 x 64
Maximum sizes of each dimension of a grid: 65535 x 65535 x 1
Maximum memory pitch: 2147483647 bytes
Texture alignment: 256 bytes
Clock rate: 1.44 GHz
Concurrent copy and execution: Yes
Run time limit on kernels: No
Integrated: No
Support host page-locked memory mapping: Yes
Compute mode: Default (multiple
host threads can use this device simultaneously)
deviceQuery, CUDA Driver = CUDART, CUDA Driver Version = 4243455, CUDA
Runtime Version = 3.20, NumDevs = 4, Device = Tesla T10 Processor,
Device = Tesla T10 Processor
PASSED
----------------------------------------------------------------------------
And this simulation was already done by cpu first and I tried to run
the second one with gpu.
Thanks.
Bongkeun Kim
Quoting Szilard Pall <szilard.pall at cbr.su.se>:
> Hi,
>
> Tesla C1060 and S1070 should is definitely supported so it's strange
> that you get that warning. The only thing I can think of is that for
> some reason the CUDA runtime reports the name of the GPUS other than
> C1060/S1070. Could you please run the deviceQuery from the SDK and
> provide the output here?
>
> However, that should not be causing the NaN issue. Does the same
> simulation run on the CPU?
>
> Cheers,
> --
> Szilard
>
>
>
> 2010/12/15 Bongkeun Kim <bkim at chem.ucsb.edu>:
>> Hello,
>>
>> I tried using 1fs timestep and it did not work.
>> I'm using nvidia T10 gpus(c1060 or s1070) and mdrun-gpu said it's not
>> supported gpu and I had to use "force-device=y". Do you think this is the
>> reason of the error?
>> Thanks.
>> Bongkeun Kim
>>
>> Quoting Emanuel Peter <Emanuel.Peter at chemie.uni-regensburg.de>:
>>
>>> Hello,
>>>
>>> If you use for your timestep 1fs instead of 2fs, it could run better.
>>>
>>> Bests,
>>>
>>> Emanuel
>>>
>>>>>> Bongkeun Kim 15.12.10 8.36 Uhr >>>
>>>
>>> Hello,
>>>
>>>
>>>
>>> I got an error log when I used gromacs-gpu on npt simulation.
>>>
>>> The error is like:
>>>
>>> ---------------------------------------------------------------
>>>
>>> Input Parameters:
>>>
>>> integrator = md
>>>
>>> nsteps = 50000000
>>>
>>> init_step = 0
>>>
>>> ns_type = Grid
>>>
>>> nstlist = 5
>>>
>>> ndelta = 2
>>>
>>> nstcomm = 10
>>>
>>> comm_mode = Linear
>>>
>>> nstlog = 1000
>>>
>>> nstxout = 1000
>>>
>>> nstvout = 1000
>>>
>>> nstfout = 0
>>>
>>> nstcalcenergy = 5
>>>
>>> nstenergy = 1000
>>>
>>> nstxtcout = 1000
>>>
>>> init_t = 0
>>>
>>> delta_t = 0.002
>>>
>>> xtcprec = 1000
>>>
>>> nkx = 32
>>>
>>> nky = 32
>>>
>>> nkz = 32
>>>
>>> pme_order = 4
>>>
>>> ewald_rtol = 1e-05
>>>
>>> ewald_geometry = 0
>>>
>>> epsilon_surface = 0
>>>
>>> optimize_fft = FALSE
>>>
>>> ePBC = xyz
>>>
>>> bPeriodicMols = FALSE
>>>
>>> bContinuation = TRUE
>>>
>>> bShakeSOR = FALSE
>>>
>>> etc = V-rescale
>>>
>>> nsttcouple = 5
>>>
>>> epc = Parrinello-Rahman
>>>
>>> epctype = Isotropic
>>>
>>> nstpcouple = 5
>>>
>>> tau_p = 2
>>>
>>> ref_p (3x3):
>>>
>>> ref_p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00}
>>>
>>> ref_p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00}
>>>
>>> ref_p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00}
>>>
>>> compress (3x3):
>>>
>>> compress[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00}
>>>
>>> compress[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00}
>>>
>>> compress[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05}
>>>
>>> refcoord_scaling = No
>>>
>>> posres_com (3):
>>>
>>> posres_com[0]= 0.00000e+00
>>>
>>> posres_com[1]= 0.00000e+00
>>>
>>> posres_com[2]= 0.00000e+00
>>>
>>> posres_comB (3):
>>>
>>> posres_comB[0]= 0.00000e+00
>>>
>>> posres_comB[1]= 0.00000e+00
>>>
>>> posres_comB[2]= 0.00000e+00
>>>
>>> andersen_seed = 815131
>>>
>>> rlist = 1
>>>
>>> rlistlong = 1
>>>
>>> rtpi = 0.05
>>>
>>> coulombtype = PME
>>>
>>> rcoulomb_switch = 0
>>>
>>> rcoulomb = 1
>>>
>>> vdwtype = Cut-off
>>>
>>> rvdw_switch = 0
>>>
>>> rvdw = 1
>>>
>>> epsilon_r = 1
>>>
>>> epsilon_rf = 1
>>>
>>> tabext = 1
>>>
>>> implicit_solvent = No
>>>
>>> gb_algorithm = Still
>>>
>>> gb_epsilon_solvent = 80
>>>
>>> nstgbradii = 1
>>>
>>> rgbradii = 1
>>>
>>> gb_saltconc = 0
>>>
>>> gb_obc_alpha = 1
>>>
>>> gb_obc_beta = 0.8
>>>
>>> gb_obc_gamma = 4.85
>>>
>>> gb_dielectric_offset = 0.009
>>>
>>> sa_algorithm = Ace-approximation
>>>
>>> sa_surface_tension = 2.05016
>>>
>>> DispCorr = EnerPres
>>>
>>> free_energy = no
>>>
>>> init_lambda = 0
>>>
>>> delta_lambda = 0
>>>
>>> n_foreign_lambda = 0
>>>
>>> sc_alpha = 0
>>>
>>> sc_power = 0
>>>
>>> sc_sigma = 0.3
>>>
>>> sc_sigma_min = 0.3
>>>
>>> nstdhdl = 10
>>>
>>> separate_dhdl_file = yes
>>>
>>> dhdl_derivatives = yes
>>>
>>> dh_hist_size = 0
>>>
>>> dh_hist_spacing = 0.1
>>>
>>> nwall = 0
>>>
>>> wall_type = 9-3
>>>
>>> wall_atomtype[0] = -1
>>>
>>> wall_atomtype[1] = -1
>>>
>>> wall_density[0] = 0
>>>
>>> wall_density[1] = 0
>>>
>>> wall_ewald_zfac = 3
>>>
>>> pull = no
>>>
>>> disre = No
>>>
>>> disre_weighting = Conservative
>>>
>>> disre_mixed = FALSE
>>>
>>> dr_fc = 1000
>>>
>>> dr_tau = 0
>>>
>>> nstdisreout = 100
>>>
>>> orires_fc = 0
>>>
>>> orires_tau = 0
>>>
>>> nstorireout = 100
>>>
>>> dihre-fc = 1000
>>>
>>> em_stepsize = 0.01
>>>
>>> em_tol = 10
>>>
>>> niter = 20
>>>
>>> fc_stepsize = 0
>>>
>>> nstcgsteep = 1000
>>>
>>> nbfgscorr = 10
>>>
>>> ConstAlg = Lincs
>>>
>>> shake_tol = 0.0001
>>>
>>> lincs_order = 4
>>>
>>> lincs_warnangle = 30
>>>
>>> lincs_iter = 1
>>>
>>> bd_fric = 0
>>>
>>> ld_seed = 1993
>>>
>>> cos_accel = 0
>>>
>>> deform (3x3):
>>>
>>> deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
>>>
>>> deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
>>>
>>> deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
>>>
>>> userint1 = 0
>>>
>>> userint2 = 0
>>>
>>> userint3 = 0
>>>
>>> userint4 = 0
>>>
>>> userreal1 = 0
>>>
>>> userreal2 = 0
>>>
>>> userreal3 = 0
>>>
>>> userreal4 = 0
>>>
>>> grpopts:
>>>
>>> nrdf: 24715
>>>
>>> ref_t: 325
>>>
>>> tau_t: 0.1
>>>
>>> anneal: No
>>>
>>> ann_npoints: 0
>>>
>>> acc: 0 0 0
>>>
>>> nfreeze: N N N
>>>
>>> energygrp_flags[ 0]: 0
>>>
>>> efield-x:
>>>
>>> n = 0
>>>
>>> efield-xt:
>>>
>>> n = 0
>>>
>>> efield-y:
>>>
>>> n = 0
>>>
>>> efield-yt:
>>>
>>> n = 0
>>>
>>> efield-z:
>>>
>>> n = 0
>>>
>>> efield-zt:
>>>
>>> n = 0
>>>
>>> bQMMM = FALSE
>>>
>>> QMconstraints = 0
>>>
>>> QMMMscheme = 0
>>>
>>> scalefactor = 1
>>>
>>> qm_opts:
>>>
>>> ngQM = 0
>>>
>>> Table routines are used for coulomb: TRUE
>>>
>>> Table routines are used for vdw: FALSE
>>>
>>> Will do PME sum in reciprocal space.
>>>
>>>
>>>
>>> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
>>>
>>> U. Essman, L. Perela, M. L. Berkowitz, T. Darden, H. Lee and L. G.
>>> Pedersen
>>>
>>> A smooth particle mesh Ewald method
>>>
>>> J. Chem. Phys. 103 (1995) pp. 8577-8592
>>>
>>> -------- -------- --- Thank You --- -------- --------
>>>
>>>
>>>
>>> Will do ordinary reciprocal space Ewald sum.
>>>
>>> Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
>>>
>>> Cut-off's: NS: 1 Coulomb: 1 LJ: 1
>>>
>>> Long Range LJ corr.: 2.9723e-04
>>>
>>> System total charge: 0.000
>>>
>>> Generated table with 1000 data points for Ewald.
>>>
>>> Tabscale = 500 points/nm
>>>
>>> Generated table with 1000 data points for LJ6.
>>>
>>> Tabscale = 500 points/nm
>>>
>>> Generated table with 1000 data points for LJ12.
>>>
>>> Tabscale = 500 points/nm
>>>
>>> Generated table with 1000 data points for 1-4 COUL.
>>>
>>> Tabscale = 500 points/nm
>>>
>>> Generated table with 1000 data points for 1-4 LJ6.
>>>
>>> Tabscale = 500 points/nm
>>>
>>> Generated table with 1000 data points for 1-4 LJ12.
>>>
>>> Tabscale = 500 points/nm
>>>
>>>
>>>
>>> Enabling SPC-like water optimization for 3910 molecules.
>>>
>>>
>>>
>>> Configuring nonbonded kernels...
>>>
>>> Configuring standard C nonbonded kernels...
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> Initializing LINear Constraint Solver
>>>
>>>
>>>
>>> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
>>>
>>> B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
>>>
>>> LINCS: A Linear Constraint Solver for molecular simulations
>>>
>>> J. Comp. Chem. 18 (1997) pp. 1463-1472
>>>
>>> -------- -------- --- Thank You --- -------- --------
>>>
>>>
>>>
>>> The number of constraints is 626
>>>
>>>
>>>
>>> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
>>>
>>> S. Miyamoto and P. A. Kollman
>>>
>>> SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
>>>
>>> Water Models
>>>
>>> J. Comp. Chem. 13 (1992) pp. 952-962
>>>
>>> -------- -------- --- Thank You --- -------- --------
>>>
>>>
>>>
>>> Center of mass motion removal mode is Linear
>>>
>>> We have the following groups for center of mass motion removal:
>>>
>>> 0: rest
>>>
>>>
>>>
>>> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
>>>
>>> G. Bussi, D. Donadio and M. Parrinello
>>>
>>> Canonical sampling through velocity rescaling
>>>
>>> J. Chem. Phys. 126 (2007) pp. 014101
>>>
>>> -------- -------- --- Thank You --- -------- --------
>>>
>>>
>>>
>>> Max number of connections per atom is 103
>>>
>>> Total number of connections is 37894
>>>
>>> Max number of graph edges per atom is 4
>>>
>>> Total number of graph edges is 16892
>>>
>>>
>>>
>>> OpenMM plugins loaded from directory
>>> /home/bkim/packages/openmm/lib/plugins:
>>>
>>> libOpenMMCuda.so, libOpenMMOpenCL.so,
>>>
>>> The combination rule of the used force field matches the one used by
>>> OpenMM.
>>>
>>> Gromacs will use the OpenMM platform: Cuda
>>>
>>> Non-supported GPU selected (#1, Tesla T10 Processor), forced
>>>
>>> continuing.Note, th
>>>
>>> at the simulation can be slow or it migth even crash.
>>>
>>> Pre-simulation ~15s memtest in progress...
>>>
>>> Memory test completed without errors.
>>>
>>>
>>>
>>> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
>>>
>>> Entry Friedrichs2009 not found in citation database
>>>
>>> -------- -------- --- Thank You --- -------- --------
>>>
>>>
>>>
>>> Initial temperature: 0 K
>>>
>>>
>>>
>>> Started mdrun on node 0 Tue Dec 14 23:10:20 2010
>>>
>>>
>>>
>>> Step Time Lambda
>>>
>>> 0 0.00000 0.00000
>>>
>>>
>>>
>>> Energies (kJ/mol)
>>>
>>> Potential Kinetic En. Total Energy Temperature Constr.
>>> rmsd
>>>
>>> -1.40587e+05 3.36048e+04 -1.06982e+05 3.27065e+02
>>> 0.00000e+00
>>>
>>>
>>>
>>> Step Time Lambda
>>>
>>> 1000 2.00000 0.00000
>>>
>>>
>>>
>>> Energies (kJ/mol)
>>>
>>> Potential Kinetic En. Total Energy Temperature Constr.
>>> rmsd
>>>
>>> nan nan nan nan
>>> 0.00000e+00
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> Received the second INT/TERM signal, stopping at the next step
>>>
>>>
>>>
>>> Step Time Lambda
>>>
>>> 1927 3.85400 0.00000
>>>
>>>
>>>
>>> Energies (kJ/mol)
>>>
>>> Potential Kinetic En. Total Energy Temperature Constr.
>>> rmsd
>>>
>>> nan nan nan nan
>>> 0.00000e+00
>>>
>>>
>>>
>>> Writing checkpoint, step 1927 at Tue Dec 14 23:12:07 2010
>>>
>>>
>>>
>>>
>>>
>>> <====== ############### ==>
>>>
>>> <==== A V E R A G E S ====>
>>>
>>> <== ############### ======>
>>>
>>>
>>>
>>> Statistics over 3 steps using 3 frames
>>>
>>>
>>>
>>> Energies (kJ/mol)
>>>
>>> Potential Kinetic En. Total Energy Temperature Constr.
>>> rmsd
>>>
>>> nan nan nan nan
>>> 0.00000e+00
>>>
>>>
>>>
>>> Box-X Box-Y Box-Z
>>>
>>> 3.91363e-24 6.72623e-44 -1.71925e+16
>>>
>>>
>>>
>>> Total Virial (kJ/mol)
>>>
>>> 0.00000e+00 0.00000e+00 0.00000e+00
>>>
>>> 0.00000e+00 0.00000e+00 0.00000e+00
>>>
>>> 0.00000e+00 0.00000e+00 0.00000e+00
>>>
>>>
>>>
>>> Pressure (bar)
>>>
>>> 0.00000e+00 0.00000e+00 0.00000e+00
>>>
>>> 0.00000e+00 0.00000e+00 0.00000e+00
>>>
>>> 0.00000e+00 0.00000e+00 0.00000e+00
>>>
>>>
>>>
>>> Total Dipole (D)
>>>
>>> 0.00000e+00 0.00000e+00 0.00000e+00
>>>
>>> ------------------------------------------------------------------------
>>>
>>>
>>>
>>> The input mdp file is given by
>>>
>>> ========================================================
>>>
>>> title = OPLS Lysozyme MD
>>>
>>> ; Run parameters
>>>
>>> integrator = md ; leap-frog integrator
>>>
>>> nsteps = 50000000 ;
>>>
>>> dt = 0.002 ; 2 fs
>>>
>>> ; Output control
>>>
>>> nstxout = 1000 ; save coordinates every 2 ps
>>>
>>> nstvout = 1000 ; save velocities every 2 ps
>>>
>>> nstxtcout = 1000 ; xtc compressed trajectory output every 2
>>> ps
>>>
>>> nstenergy = 1000 ; save energies every 2 ps
>>>
>>> nstlog = 1000 ; update log file every 2 ps
>>>
>>> ; Bond parameters
>>>
>>> continuation = yes ; Restarting after NPT
>>>
>>> constraint_algorithm = lincs ; holonomic constraints
>>>
>>> constraints = all-bonds ; all bonds (even heavy atom-H bonds)
>>>
>>> constraine
>>>
>>> d
>>>
>>> lincs_iter = 1 ; accuracy of LINCS
>>>
>>> lincs_order = 4 ; also related to accuracy
>>>
>>> ; Neighborsearching
>>>
>>> ns_type = grid ; search neighboring grid cels
>>>
>>> nstlist = 5 ; 10 fs
>>>
>>> rlist = 1.0 ; short-range neighborlist cutoff (in nm)
>>>
>>> rcoulomb = 1.0 ; short-range electrostatic cutoff (in nm)
>>>
>>> rvdw = 1.0 ; short-range van der Waals cutoff (in nm)
>>>
>>> ; Electrostatics
>>>
>>> coulombtype = PME ; Particle Mesh Ewald for long-range
>>>
>>> electrostat
>>>
>>> ics
>>>
>>> pme_order = 4 ; cubic interpolation
>>>
>>> fourierspacing = 0.16 ; grid spacing for FFT
>>>
>>> ; Temperature coupling is on
>>>
>>> tcoupl = V-rescale ; modified Berendsen thermostat
>>>
>>> tc-grps = System ; two coupling groups - more accurate
>>>
>>> tau_t = 0.1 ; time constant, in ps
>>>
>>> ref_t = 325 ; reference temperature, one for each
>>>
>>> group, in
>>>
>>> K
>>>
>>> ; Pressure coupling is on
>>>
>>> pcoupl = Parrinello-Rahman ; Pressure coupling on in NPT
>>>
>>> pcoupltype = isotropic ; uniform scaling of box vectors
>>>
>>> tau_p = 2.0 ; time constant, in ps
>>>
>>> ref_p = 1.0 ; reference pressure, in bar
>>>
>>> compressibility = 4.5e-5 ; isothermal compressibility of water,
>>> bar^-1
>>>
>>> ; Periodic boundary conditions
>>>
>>> pbc = xyz ; 3-D PBC
>>>
>>> ; Dispersion correction
>>>
>>> DispCorr = EnerPres ; account for cut-off vdW scheme
>>>
>>> ; Velocity generation
>>>
>>> gen_vel = no ; Velocity generation is off
>>>
>>> =========================================================================
>>>
>>>
>>>
>>> It worked with generic cpu mdrun but gave this error when mdrun-gpu
>>>
>>> was used by
>>>
>>>
>>>
>>> mdrun-gpu -deffnm md_0_2 -device
>>>
>>> "OpenMM:platform=Cuda,deviceid=1,force-device=y
>>>
>>> es"
>>>
>>>
>>>
>>> If you have any idea how to avoid this problem, I will really appreciate
>>> it.
>>>
>>> Thank you.
>>>
>>> Bongkeun Kim
>>>
>>>
>>>
>>>
>>>
>>> --
>>>
>>> gmx-users mailing list gmx-users at gromacs.org
>>>
>>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>>>
>>> Please search the archive at
>>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>>>
>>> Please don't post (un)subscribe requests to the list. Use the
>>>
>>> www interface or send it to gmx-users-request at gromacs.org.
>>>
>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>
>>>
>>>
>>
>>
>>
>>
>> --
>> gmx-users mailing list gmx-users at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>> Please don't post (un)subscribe requests to the list. Use thewww interface
>> or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
> --
> gmx-users mailing list gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
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>
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