[gmx-users] GPU low performance
Szilárd Páll
pall.szilard at gmail.com
Wed Feb 18 17:35:17 CET 2015
We need a *full* log file, not parts of it!
You can try running with "-ntomp 16 -pin on" - it may be a bit faster
not not use HyperThreading.
--
Szilárd
On Wed, Feb 18, 2015 at 5:20 PM, Carmen Di Giovanni <cdigiova at unina.it> wrote:
> Justin,
> the problem is evident for all calculations.
> This is the log file of a recent run:
>
> --------------------------------------------------------------------------------
>
> Log file opened on Mon Dec 22 16:28:00 2014
> Host: localhost.localdomain pid: 8378 rank ID: 0 number of ranks: 1
> GROMACS: gmx mdrun, VERSION 5.0
>
> GROMACS is written by:
> Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar
> Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian Fritsch
> Gerrit Groenhof Christoph Junghans Peter Kasson Carsten Kutzner
> Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff
> Erik Marklund Teemu Murtola Szilard Pall Sander Pronk
> Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers
> Peter Tieleman Christian Wennberg Maarten Wolf
> and the project leaders:
> Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
>
> Copyright (c) 1991-2000, University of Groningen, The Netherlands.
> Copyright (c) 2001-2014, The GROMACS development team at
> Uppsala University, Stockholm University and
> the Royal Institute of Technology, Sweden.
> check out http://www.gromacs.org for more information.
>
> GROMACS is free software; you can redistribute it and/or modify it
> under the terms of the GNU Lesser General Public License
> as published by the Free Software Foundation; either version 2.1
> of the License, or (at your option) any later version.
>
> GROMACS: gmx mdrun, VERSION 5.0
> Executable: /opt/SW/gromacs-5.0/build/mpi-cuda/bin/gmx_mpi
> Library dir: /opt/SW/gromacs-5.0/share/top
> Command line:
> gmx_mpi mdrun -deffnm prod_20ns
>
> Gromacs version: VERSION 5.0
> Precision: single
> Memory model: 64 bit
> MPI library: MPI
> OpenMP support: enabled
> GPU support: enabled
> invsqrt routine: gmx_software_invsqrt(x)
> SIMD instructions: AVX_256
> FFT library: fftw-3.3.3-sse2
> RDTSCP usage: enabled
> C++11 compilation: disabled
> TNG support: enabled
> Tracing support: disabled
> Built on: Thu Jul 31 18:30:37 CEST 2014
> Built by: root at localhost.localdomain [CMAKE]
> Build OS/arch: Linux 2.6.32-431.el6.x86_64 x86_64
> Build CPU vendor: GenuineIntel
> Build CPU brand: Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz
> Build CPU family: 6 Model: 62 Stepping: 4
> Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx
> msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3
> sse4.1 sse4.2 ssse3 tdt x2apic
> C compiler: /usr/bin/cc GNU 4.4.7
> C compiler flags: -mavx -Wno-maybe-uninitialized -Wextra
> -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall
> -Wno-unused -Wunused-value -Wunused-parameter -fomit-frame-pointer
> -funroll-all-loops -Wno-array-bounds -O3 -DNDEBUG
> C++ compiler: /usr/bin/c++ GNU 4.4.7
> C++ compiler flags: -mavx -Wextra -Wno-missing-field-initializers
> -Wpointer-arith -Wall -Wno-unused-function -fomit-frame-pointer
> -funroll-all-loops -Wno-array-bounds -O3 -DNDEBUG
> Boost version: 1.55.0 (internal)
> CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler
> driver;Copyright (c) 2005-2013 NVIDIA Corporation;Built on
> Thu_Mar_13_11:58:58_PDT_2014;Cuda compilation tools, release 6.0, V6.0.1
> CUDA compiler
> flags:-gencode;arch=compute_20,code=sm_20;-gencode;arch=compute_20,code=sm_21;-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_35,code=compute_35;-use_fast_math;-Xcompiler;-fPIC
> ;
> ;-mavx;-Wextra;-Wno-missing-field-initializers;-Wpointer-arith;-Wall;-Wno-unused-function;-fomit-frame-pointer;-funroll-all-loops;-Wno-array-bounds;-O3;-DNDEBUG
> CUDA driver: 6.50
> CUDA runtime: 6.0
>
>
>
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
> GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
> molecular simulation
> J. Chem. Theory Comput. 4 (2008) pp. 435-447
> -------- -------- --- Thank You --- -------- --------
>
>
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
> Berendsen
> GROMACS: Fast, Flexible and Free
> J. Comp. Chem. 26 (2005) pp. 1701-1719
> -------- -------- --- Thank You --- -------- --------
>
>
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> E. Lindahl and B. Hess and D. van der Spoel
> GROMACS 3.0: A package for molecular simulation and trajectory analysis
> J. Mol. Mod. 7 (2001) pp. 306-317
> -------- -------- --- Thank You --- -------- --------
>
>
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> H. J. C. Berendsen, D. van der Spoel and R. van Drunen
> GROMACS: A message-passing parallel molecular dynamics implementation
> Comp. Phys. Comm. 91 (1995) pp. 43-56
> -------- -------- --- Thank You --- -------- --------
>
>
> For optimal performance with a GPU nstlist (now 10) should be larger.
> The optimum depends on your CPU and GPU resources.
> You might want to try several nstlist values.
> Changing nstlist from 10 to 40, rlist from 1.2 to 1.285
>
> Input Parameters:
> integrator = md
> tinit = 0
> dt = 0.002
> nsteps = 10000000
> init-step = 0
> simulation-part = 1
> comm-mode = Linear
> nstcomm = 1
> bd-fric = 0
> ld-seed = 1993
> emtol = 10
> emstep = 0.01
> niter = 20
> fcstep = 0
> nstcgsteep = 1000
> nbfgscorr = 10
> rtpi = 0.05
> nstxout = 2500
> nstvout = 2500
> nstfout = 0
> nstlog = 2500
> nstcalcenergy = 1
> nstenergy = 2500
> nstxout-compressed = 500
> compressed-x-precision = 1000
> cutoff-scheme = Verlet
> nstlist = 40
> ns-type = Grid
> pbc = xyz
> periodic-molecules = FALSE
> verlet-buffer-tolerance = 0.005
> rlist = 1.285
> rlistlong = 1.285
> nstcalclr = 10
> coulombtype = PME
> coulomb-modifier = Potential-shift
> rcoulomb-switch = 0
> rcoulomb = 1.2
> epsilon-r = 1
> epsilon-rf = 1
> vdw-type = Cut-off
> vdw-modifier = Potential-shift
> rvdw-switch = 0
> rvdw = 1.2
> DispCorr = No
> table-extension = 1
> fourierspacing = 0.135
> fourier-nx = 128
> fourier-ny = 128
> fourier-nz = 128
> pme-order = 4
> ewald-rtol = 1e-05
> ewald-rtol-lj = 0.001
> lj-pme-comb-rule = Geometric
> ewald-geometry = 0
> epsilon-surface = 0
> implicit-solvent = No
> gb-algorithm = Still
> nstgbradii = 1
> rgbradii = 2
> gb-epsilon-solvent = 80
> 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 = 2.092
> tcoupl = V-rescale
> nsttcouple = 10
> nh-chain-length = 0
> print-nose-hoover-chain-variables = FALSE
> pcoupl = No
> pcoupltype = Semiisotropic
> nstpcouple = -1
> tau-p = 0.5
> compressibility (3x3):
> compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
> compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
> compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
> ref-p (3x3):
> ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
> ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
> ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
> 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
> QMMM = FALSE
> QMconstraints = 0
> QMMMscheme = 0
> MMChargeScaleFactor = 1
> qm-opts:
> ngQM = 0
> constraint-algorithm = Lincs
> continuation = FALSE
> Shake-SOR = FALSE
> shake-tol = 0.0001
> lincs-order = 4
> lincs-iter = 1
> lincs-warnangle = 30
> nwall = 0
> wall-type = 9-3
> wall-r-linpot = -1
> wall-atomtype[0] = -1
> wall-atomtype[1] = -1
> wall-density[0] = 0
> wall-density[1] = 0
> wall-ewald-zfac = 3
> pull = no
> rotation = FALSE
> interactiveMD = FALSE
> disre = No
> disre-weighting = Conservative
> disre-mixed = FALSE
> dr-fc = 1000
> dr-tau = 0
> nstdisreout = 100
> orire-fc = 0
> orire-tau = 0
> nstorireout = 100
> free-energy = no
> cos-acceleration = 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}
> simulated-tempering = FALSE
> E-x:
> n = 0
> E-xt:
> n = 0
> E-y:
> n = 0
> E-yt:
> n = 0
> E-z:
> n = 0
> E-zt:
> n = 0
> swapcoords = no
> adress = FALSE
> userint1 = 0
> userint2 = 0
> userint3 = 0
> userint4 = 0
> userreal1 = 0
> userreal2 = 0
> userreal3 = 0
> userreal4 = 0
> grpopts:
> nrdf: 869226
> ref-t: 300
> tau-t: 0.1
> annealing: No
> annealing-npoints: 0
> acc: 0 0 0
> nfreeze: N N N
> energygrp-flags[ 0]: 0
> Using 1 MPI process
> Using 32 OpenMP threads
>
> Detecting CPU SIMD instructions.
> Present hardware specification:
> Vendor: GenuineIntel
> Brand: Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz
> Family: 6 Model: 62 Stepping: 4
> Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr
> nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3
> sse4.1 sse4.2 ssse3 tdt x2apic
> SIMD instructions most likely to fit this hardware: AVX_256
> SIMD instructions selected at GROMACS compile time: AVX_256
>
>
> 2 GPUs detected on host localhost.localdomain:
> #0: NVIDIA Tesla K20c, compute cap.: 3.5, ECC: yes, stat: compatible
> #1: NVIDIA GeForce GTX 650, compute cap.: 3.0, ECC: no, stat: compatible
>
> 1 GPU auto-selected for this run.
> Mapping of GPU to the 1 PP rank in this node: #0
>
>
> NOTE: potentially sub-optimal launch configuration, gmx_mpi started with
> less
> PP MPI process per node than GPUs available.
> Each PP MPI process can use only one GPU, 1 GPU per node will be used.
>
> Will do PME sum in reciprocal space for electrostatic interactions.
>
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> U. Essmann, L. Perera, 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 0.384195 nm for Ewald
> Cut-off's: NS: 1.285 Coulomb: 1.2 LJ: 1.2
> System total charge: -0.012
> Generated table with 1142 data points for Ewald.
> Tabscale = 500 points/nm
> Generated table with 1142 data points for LJ6.
> Tabscale = 500 points/nm
> Generated table with 1142 data points for LJ12.
> Tabscale = 500 points/nm
> Generated table with 1142 data points for 1-4 COUL.
> Tabscale = 500 points/nm
> Generated table with 1142 data points for 1-4 LJ6.
> Tabscale = 500 points/nm
> Generated table with 1142 data points for 1-4 LJ12.
> Tabscale = 500 points/nm
>
> Using CUDA 8x8 non-bonded kernels
>
> Potential shift: LJ r^-12: -1.122e-01 r^-6: -3.349e-01, Ewald -1.000e-05
> Initialized non-bonded Ewald correction tables, spacing: 7.82e-04 size: 1536
>
> Removing pbc first time
> Pinning threads with an auto-selected logical core stride of 1
>
> 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 5913
>
> ++++ 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 --- -------- --------
>
> There are: 434658 Atoms
>
> Constraining the starting coordinates (step 0)
>
> Constraining the coordinates at t0-dt (step 0)
> RMS relative constraint deviation after constraining: 3.67e-05
> Initial temperature: 300.5 K
>
> Started mdrun on rank 0 Mon Dec 22 16:28:01 2014
> Step Time Lambda
> 0 0.00000 0.00000
>
> Energies (kJ/mol)
> G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
> 9.74139e+03 4.34956e+03 2.97359e+03 -1.93107e+02 8.05534e+04
> LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En.
> 1.01340e+06 -7.13271e+06 2.01361e+04 -6.00175e+06 1.09887e+06
> Total Energy Conserved En. Temperature Pressure (bar) Constr. rmsd
> -4.90288e+06 -4.90288e+06 3.04092e+02 1.70897e+02 2.16683e-05
>
> step 80: timed with pme grid 128 128 128, coulomb cutoff 1.200: 6279.0
> M-cycles
> step 160: timed with pme grid 112 112 112, coulomb cutoff 1.306: 6962.2
> M-cycles
> step 240: timed with pme grid 100 100 100, coulomb cutoff 1.463: 8406.5
> M-cycles
> step 320: timed with pme grid 128 128 128, coulomb cutoff 1.200: 6424.0
> M-cycles
> step 400: timed with pme grid 120 120 120, coulomb cutoff 1.219: 6369.1
> M-cycles
> step 480: timed with pme grid 112 112 112, coulomb cutoff 1.306: 7309.0
> M-cycles
> step 560: timed with pme grid 108 108 108, coulomb cutoff 1.355: 7521.2
> M-cycles
> step 640: timed with pme grid 104 104 104, coulomb cutoff 1.407: 8369.8
> M-cycles
> optimal pme grid 128 128 128, coulomb cutoff 1.200
> Step Time Lambda
> 2500 5.00000 0.00000
>
> Energies (kJ/mol)
> G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
> 9.72545e+03 4.33046e+03 2.98087e+03 -1.95794e+02 8.05967e+04
> LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En.
> 1.01293e+06 -7.13110e+06 2.01689e+04 -6.00057e+06 1.08489e+06
> Total Energy Conserved En. Temperature Pressure (bar) Constr. rmsd
> -4.91567e+06 -4.90300e+06 3.00225e+02 1.36173e+02 2.25998e-05
>
> Step Time Lambda
> 5000 10.00000 0.00000
>
> ............
>
> -------------------------------------------------------------------------------
>
>
> Thank you in advance
>
> --
> Carmen Di Giovanni, PhD
> Dept. of Pharmaceutical and Toxicological Chemistry
> "Drug Discovery Lab"
> University of Naples "Federico II"
> Via D. Montesano, 49
> 80131 Naples
> Tel.: ++39 081 678623
> Fax: ++39 081 678100
> Email: cdigiova at unina.it
>
>
>
> Quoting Justin Lemkul <jalemkul at vt.edu>:
>
>>
>>
>> On 2/18/15 11:09 AM, Barnett, James W wrote:
>>>
>>> What's your exact command?
>>>
>>
>> A full .log file would be even better; it would tell us everything we need
>> to know :)
>>
>> -Justin
>>
>>> Have you reviewed this page:
>>> http://www.gromacs.org/Documentation/Acceleration_and_parallelization
>>>
>>> James "Wes" Barnett
>>> Ph.D. Candidate
>>> Chemical and Biomolecular Engineering
>>>
>>> Tulane University
>>> Boggs Center for Energy and Biotechnology, Room 341-B
>>>
>>> ________________________________________
>>> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se
>>> <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Carmen Di
>>> Giovanni <cdigiova at unina.it>
>>> Sent: Wednesday, February 18, 2015 10:06 AM
>>> To: gromacs.org_gmx-users at maillist.sys.kth.se
>>> Subject: Re: [gmx-users] GPU low performance
>>>
>>> I post the message of a md run :
>>>
>>>
>>> Force evaluation time GPU/CPU: 40.974 ms/24.437 ms = 1.677
>>> For optimal performance this ratio should be close to 1!
>>>
>>>
>>> NOTE: The GPU has >20% more load than the CPU. This imbalance causes
>>> performance loss, consider using a shorter cut-off and a finer PME
>>> grid.
>>>
>>> As can I solved this problem ?
>>> Thank you in advance
>>>
>>>
>>> --
>>> Carmen Di Giovanni, PhD
>>> Dept. of Pharmaceutical and Toxicological Chemistry
>>> "Drug Discovery Lab"
>>> University of Naples "Federico II"
>>> Via D. Montesano, 49
>>> 80131 Naples
>>> Tel.: ++39 081 678623
>>> Fax: ++39 081 678100
>>> Email: cdigiova at unina.it
>>>
>>>
>>>
>>> Quoting Justin Lemkul <jalemkul at vt.edu>:
>>>
>>>>
>>>>
>>>> On 2/18/15 10:30 AM, Carmen Di Giovanni wrote:
>>>>>
>>>>> Daear all,
>>>>> I'm working on a machine with an INVIDIA Teska K20.
>>>>> After a minimization on a protein of 1925 atoms this is the mesage:
>>>>>
>>>>> Force evaluation time GPU/CPU: 2.923 ms/116.774 ms = 0.025
>>>>> For optimal performance this ratio should be close to 1!
>>>>>
>>>>
>>>> Minimization is a poor indicator of performance. Do a real MD run.
>>>>
>>>>>
>>>>> NOTE: The GPU has >25% less load than the CPU. This imbalance causes
>>>>> performance loss.
>>>>>
>>>>> Core t (s) Wall t (s) (%)
>>>>> Time: 3289.010 205.891 1597.4
>>>>> (steps/hour)
>>>>> Performance: 8480.2
>>>>> Finished mdrun on rank 0 Wed Feb 18 15:50:06 2015
>>>>>
>>>>>
>>>>> Cai I improve the performance?
>>>>> At the moment in the forum I didn't full informations to solve this
>>>>> problem.
>>>>> In attachment there is the log. file
>>>>>
>>>>
>>>> The list does not accept attachments. If you wish to share a file,
>>>> upload it to a file-sharing service and provide a URL. The full
>>>> .log is quite important for understanding your hardware,
>>>> optimizations, and seeing full details of the performance breakdown.
>>>> But again, base your assessment on MD, not EM.
>>>>
>>>> -Justin
>>>>
>>>> --
>>>> ==================================================
>>>>
>>>> Justin A. Lemkul, Ph.D.
>>>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>>>>
>>>> Department of Pharmaceutical Sciences
>>>> School of Pharmacy
>>>> Health Sciences Facility II, Room 629
>>>> University of Maryland, Baltimore
>>>> 20 Penn St.
>>>> Baltimore, MD 21201
>>>>
>>>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>>>> http://mackerell.umaryland.edu/~jalemkul
>>>>
>>>> ==================================================
>>>> --
>>>> Gromacs Users mailing list
>>>>
>>>> * Please search the archive at
>>>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>>>> posting!
>>>>
>>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>>
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>>>> or send a mail to gmx-users-request at gromacs.org.
>>>>
>>>>
>>>
>>>
>>>
>>> --
>>> Gromacs Users mailing list
>>>
>>> * Please search the archive at
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>>>
>>
>> --
>> ==================================================
>>
>> Justin A. Lemkul, Ph.D.
>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>>
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 629
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>>
>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>> http://mackerell.umaryland.edu/~jalemkul
>>
>> ==================================================
>> --
>> Gromacs Users mailing list
>>
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>>
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send
>> a mail to gmx-users-request at gromacs.org.
>>
>>
>
>
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at
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>
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