[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
>>>>
>>>> * 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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>>> send a mail to gmx-users-request at gromacs.org.
>>>
>>
>> --
>> ==================================================
>>
>> 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
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