Hi, Such an issue typically indicates a GPU kernel crash. This can be caused by a large variety of factors from program bug to GPU hardware problem. To do a simple check for the former please run with the CUDA memory checker, e.g: /usr/local/cuda/bin/cuda-memcheck mdrun [...]
Additionally, as your GPU is a consumer card, potentially running factory-overclocked, there is a chance of it exhibiting memory errors. To check for this, run a memory testing tool (http://sourceforge.net/projects/cudagpumemtest is pretty good) preferably at least for a few hours and to make sure that it's not some machine overheating problem, I'd also run GROMACS on the CPU only on 6 threads next to cudamemtest. Cheers, -- Szilárd On Tue, May 7, 2013 at 2:08 PM, Cintia C. Vequi-Suplicy <[email protected]> wrote: > Hello, > > I am running a bilayer simulation with Gromacs4.6.1. > I have just bought the GPU card and I am doing some tests with a DPPC > bilayer simulation. > > But I am always getting the same error: > ------------------------------------------------------- > Program mdrun, VERSION 4.6.1 > Source code file: > /home/cintia/Downloads/gromacs-4.6.1/src/mdlib/nbnxn_cuda/nbnxn_cuda.cu, > line: 565 > > Fatal error: > cudaStreamSynchronize failed in cu_blockwait_nb: unspecified launch failure > > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > ------------------------------------------------------- > > I saw that someone posted a similar error here before, but I was not able to > understand the solution for it. > Can anyone help? > > Below is the .log file with the details of the hardware and the system. > > Thank you in advance, > Cíntia > > > Log file opened on Mon May 6 21:19:32 2013 > Host: titan2 pid: 12346 nodeid: 0 nnodes: 1 > Gromacs version: VERSION 4.6.1 > Precision: single > Memory model: 64 bit > MPI library: thread_mpi > OpenMP support: enabled > GPU support: enabled > invsqrt routine: gmx_software_invsqrt(x) > CPU acceleration: SSE4.1 > FFT library: fftw-3.3.2-sse2 > Large file support: enabled > RDTSCP usage: enabled > Built on: Sex Mai 3 16:52:44 BRT 2013 > Built by: root@titan2 [CMAKE] > Build OS/arch: Linux 3.8.0-19-generic x86_64 > Build CPU vendor: GenuineIntel > Build CPU brand: Intel(R) Core(TM) i7 CPU 870 @ 2.93GHz > Build CPU family: 6 Model: 30 Stepping: 5 > Build CPU features: apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc > pdcm popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 > C compiler: /usr/bin/cc GNU cc (Ubuntu/Linaro 4.7.3-1ubuntu1) 4.7.3 > C compiler flags: -msse4.1 -Wextra -Wno-missing-field-initializers > -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer > -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG > C++ compiler: /usr/bin/c++ GNU c++ (Ubuntu/Linaro 4.7.3-1ubuntu1) > 4.7.3 > C++ compiler flags: -msse4.1 -Wextra -Wno-missing-field-initializers > -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer > -funroll-all-loops -fexcess-precision=fast -O3 -DNDEBUG > CUDA compiler: nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) > 2005-2012 NVIDIA Corporation;Built on Fri_Sep_21_17:28:58_PDT_2012;Cuda > compilation tools, release 5.0, V0.2.1221 > CUDA driver: 5.50 > CUDA runtime: 5.0 > > > :-) G R O M A C S (-: > > God Rules Over Mankind, Animals, Cosmos and Such > > :-) VERSION 4.6.1 (-: > > Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, > Herman J.C. Berendsen, Aldert van Buuren, PÃĪr Bjelkmar, > Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, > Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, > Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, > Michael Shirts, Alfons Sijbers, Peter Tieleman, > > Berk Hess, David van der Spoel, and Erik Lindahl. > > Copyright (c) 1991-2000, University of Groningen, The Netherlands. > Copyright (c) 2001-2012,2013, The GROMACS development team at > Uppsala University & The Royal Institute of Technology, Sweden. > check out http://www.gromacs.org for more information. > > This program 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. > > :-) mdrun (-: > > > ++++ 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 --- -------- -------- > > Input Parameters: > integrator = md > nsteps = 50000000 > init-step = 0 > cutoff-scheme = Verlet > ns_type = Grid > nstlist = 40 > ndelta = 2 > nstcomm = 100 > comm-mode = Linear > nstlog = 2000 > nstxout = 2000 > nstvout = 2000 > nstfout = 0 > nstcalcenergy = 40 > nstenergy = 2000 > nstxtcout = 2000 > init-t = 0 > delta-t = 0.002 > xtcprec = 2000 > fourierspacing = 0.12 > nkx = 96 > nky = 96 > nkz = 120 > pme-order = 4 > ewald-rtol = 1e-05 > ewald-geometry = 0 > epsilon-surface = 0 > optimize-fft = FALSE > ePBC = xyz > bPeriodicMols = FALSE > bContinuation = FALSE > bShakeSOR = FALSE > etc = V-rescale > bPrintNHChains = FALSE > nsttcouple = 40 > epc = Berendsen > epctype = Semiisotropic > nstpcouple = 40 > tau-p = 0.5 > 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]={ 4.51000e-05, 0.00000e+00, 0.00000e+00} > compress[ 1]={ 0.00000e+00, 4.51000e-05, 0.00000e+00} > compress[ 2]={ 0.00000e+00, 0.00000e+00, 4.51000e-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 > verlet-buffer-drift = 0.005 > rlist = 1.385 > rlistlong = 1.385 > nstcalclr = 40 > rtpi = 0.05 > coulombtype = PME > coulomb-modifier = Potential-shift > rcoulomb-switch = 0 > rcoulomb = 1.3 > vdwtype = Cut-off > vdw-modifier = Potential-shift > rvdw-switch = 0 > rvdw = 1.3 > epsilon-r = 1 > epsilon-rf = 66 > 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 = No > bSimTemp = FALSE > free-energy = no > 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 > rotation = FALSE > 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 = 0 > 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} > adress = FALSE > userint1 = 0 > userint2 = 0 > userint3 = 0 > userint4 = 0 > userreal1 = 0 > userreal2 = 0 > userreal3 = 0 > userreal4 = 0 > grpopts: > nrdf: 51709 169941 > ref-t: 296 296 > tau-t: 0.4 0.4 > anneal: No No > ann-npoints: 0 0 > acc: 0 0 0 > nfreeze: N N N > energygrp-flags[ 0]: 0 0 > energygrp-flags[ 1]: 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 > Using 1 MPI thread > Using 8 OpenMP threads > > Detecting CPU-specific acceleration. > Present hardware specification: > Vendor: GenuineIntel > Brand: Intel(R) Core(TM) i7 CPU 870 @ 2.93GHz > Family: 6 Model: 30 Stepping: 5 > Features: apic clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pdcm > popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 > Acceleration most likely to fit this hardware: SSE4.1 > Acceleration selected at GROMACS compile time: SSE4.1 > > > 1 GPU detected: > #0: NVIDIA GeForce GTX 660 Ti, compute cap.: 3.0, ECC: no, stat: > compatible > > 1 GPU auto-selected for this run: #0 > > Will do PME sum in reciprocal space. > > ++++ 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 0.416211 nm for Ewald > Cut-off's: NS: 1.385 Coulomb: 1.3 LJ: 1.3 > System total charge: -0.000 > Generated table with 1192 data points for Ewald. > Tabscale = 500 points/nm > Generated table with 1192 data points for LJ6. > Tabscale = 500 points/nm > Generated table with 1192 data points for LJ12. > Tabscale = 500 points/nm > Generated table with 1192 data points for 1-4 COUL. > Tabscale = 500 points/nm > Generated table with 1192 data points for 1-4 LJ6. > Tabscale = 500 points/nm > Generated table with 1192 data points for 1-4 LJ12. > Tabscale = 500 points/nm > > Using CUDA 8x8 non-bonded kernels > > > NOTE: With GPUs, reporting energy group contributions is not supported > > Potential shift: LJ r^-12: 0.043 r^-6 0.207, Ewald 1.000e-05 > Initialized non-bonded Ewald correction tables, spacing: 8.47e-04 size: 1536 > > Removing pbc first time > Pinning threads with a 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 25088 > > ++++ 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: Other > 1: SOL > > ++++ 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: 110572 Atoms > > Constraining the starting coordinates (step 0) > > Constraining the coordinates at t0-dt (step 0) > RMS relative constraint deviation after constraining: 9.68e-06 > Initial temperature: 297.425 K > > Started mdrun on node 0 Mon May 6 21:19:33 2013 > > Step Time Lambda > 0 0.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 4.06051e+04 3.40234e+04 1.67362e+03 -1.49709e+04 1.26501e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.84039e+04 -1.74059e+06 9.01597e+03 -1.49534e+06 2.74174e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22117e+06 2.97544e+02 -1.51178e+01 5.64838e-06 > > step 80: timed with pme grid 96 96 120, coulomb cutoff 1.300: 2932.9 > M-cycles > step 160: timed with pme grid 80 84 108, coulomb cutoff 1.402: 2333.3 > M-cycles > step 240: timed with pme grid 72 72 96, coulomb cutoff 1.561: 2516.6 > M-cycles > step 320: timed with pme grid 64 64 80, coulomb cutoff 1.840: 3431.2 > M-cycles > step 400: timed with pme grid 96 96 112, coulomb cutoff 1.314: 2684.6 > M-cycles > step 480: timed with pme grid 96 96 108, coulomb cutoff 1.363: 2610.2 > M-cycles > step 560: timed with pme grid 80 84 108, coulomb cutoff 1.402: 2330.4 > M-cycles > step 640: timed with pme grid 80 80 104, coulomb cutoff 1.415: 2149.0 > M-cycles > step 720: timed with pme grid 80 80 100, coulomb cutoff 1.472: 2282.5 > M-cycles > step 800: timed with pme grid 80 80 96, coulomb cutoff 1.533: 2440.7 > M-cycles > step 880: timed with pme grid 64 64 96, coulomb cutoff 1.757: 3136.5 > M-cycles > optimal pme grid 80 80 104, coulomb cutoff 1.415 > Step Time Lambda > 2000 4.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.75222e+04 3.41983e+04 1.56252e+03 -1.48124e+04 1.26605e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.86561e+04 -1.74134e+06 4.80517e+03 -1.50280e+06 2.74079e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22872e+06 2.97442e+02 1.11946e+02 4.97038e-06 > > Step Time Lambda > 4000 8.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.77735e+04 3.40478e+04 1.55007e+03 -1.44974e+04 1.26617e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.99255e+04 -1.74150e+06 4.64326e+03 -1.50144e+06 2.72655e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22879e+06 2.95896e+02 1.20289e+01 4.96588e-06 > > Step Time Lambda > 6000 12.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.81221e+04 3.39915e+04 1.59676e+03 -1.47521e+04 1.26560e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.81554e+04 -1.73932e+06 4.75281e+03 -1.50089e+06 2.71166e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22973e+06 2.94281e+02 3.46273e+01 4.89748e-06 > > Step Time Lambda > 8000 16.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.78257e+04 3.35386e+04 1.57203e+03 -1.45192e+04 1.26689e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.83318e+04 -1.73972e+06 4.61104e+03 -1.50167e+06 2.73747e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22792e+06 2.97081e+02 9.03051e+01 4.89449e-06 > > Step Time Lambda > 10000 20.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.74885e+04 3.37616e+04 1.56529e+03 -1.46381e+04 1.26331e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.59409e+04 -1.73768e+06 4.63791e+03 -1.50260e+06 2.72735e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22986e+06 2.95982e+02 -1.14181e+02 4.95959e-06 > > Step Time Lambda > 12000 24.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.78367e+04 3.40592e+04 1.55085e+03 -1.47973e+04 1.26719e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.93389e+04 -1.74059e+06 4.64703e+03 -1.50124e+06 2.72343e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22890e+06 2.95557e+02 1.33158e+02 4.89296e-06 > > Step Time Lambda > 14000 28.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.77797e+04 3.44968e+04 1.63869e+03 -1.47180e+04 1.26373e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.83450e+04 -1.74028e+06 4.61777e+03 -1.50175e+06 2.72387e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22936e+06 2.95605e+02 6.12269e+00 4.98597e-06 > > Step Time Lambda > 16000 32.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.75292e+04 3.36058e+04 1.67502e+03 -1.43040e+04 1.26396e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 5.04003e+04 -1.74248e+06 4.70094e+03 -1.50248e+06 2.72324e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.23015e+06 2.95537e+02 1.64334e+02 4.97314e-06 > > Step Time Lambda > 18000 36.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.81658e+04 3.40675e+04 1.57609e+03 -1.45716e+04 1.26521e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 5.16244e+04 -1.74247e+06 4.68621e+03 -1.50040e+06 2.71938e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22846e+06 2.95118e+02 1.24742e+02 4.97458e-06 > > Step Time Lambda > 20000 40.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.79139e+04 3.35854e+04 1.53764e+03 -1.45186e+04 1.26644e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.93214e+04 -1.74182e+06 4.73934e+03 -1.50259e+06 2.73360e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22923e+06 2.96661e+02 5.05927e+01 4.86786e-06 > > Step Time Lambda > 22000 44.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.76891e+04 3.47562e+04 1.65573e+03 -1.45616e+04 1.26527e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.92753e+04 -1.74023e+06 4.73983e+03 -1.50014e+06 2.72006e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22814e+06 2.95191e+02 -6.57924e+00 4.96477e-06 > > Step Time Lambda > 24000 48.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.76193e+04 3.44905e+04 1.55150e+03 -1.46070e+04 1.26559e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.90591e+04 -1.73865e+06 4.68991e+03 -1.49929e+06 2.72635e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22666e+06 2.95874e+02 -1.64041e+01 4.93705e-06 > > Step Time Lambda > 26000 52.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.79457e+04 3.39780e+04 1.60300e+03 -1.44765e+04 1.26544e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.76575e+04 -1.74067e+06 4.61449e+03 -1.50280e+06 2.73512e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22929e+06 2.96826e+02 -1.92726e+01 4.97294e-06 > > Step Time Lambda > 28000 56.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.79846e+04 3.43774e+04 1.55924e+03 -1.44129e+04 1.26602e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.98360e+04 -1.74239e+06 4.60775e+03 -1.50183e+06 2.73156e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22868e+06 2.96440e+02 1.20466e+02 4.83686e-06 > > Step Time Lambda > 30000 60.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.79217e+04 3.40808e+04 1.66489e+03 -1.46594e+04 1.26586e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.83414e+04 -1.73951e+06 4.58175e+03 -1.50099e+06 2.73058e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22794e+06 2.96333e+02 -7.79706e+01 4.93017e-06 > > Step Time Lambda > 32000 64.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.81304e+04 3.40636e+04 1.62792e+03 -1.46462e+04 1.26630e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.84920e+04 -1.74024e+06 4.61553e+03 -1.50133e+06 2.73041e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22829e+06 2.96315e+02 -4.93505e+01 5.00846e-06 > > Step Time Lambda > 34000 68.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.83906e+04 3.35932e+04 1.54746e+03 -1.46102e+04 1.26587e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.65123e+04 -1.73669e+06 4.66940e+03 -1.50000e+06 2.72370e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22763e+06 2.95587e+02 3.49948e+01 4.84548e-06 > > Step Time Lambda > 36000 72.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.79808e+04 3.39248e+04 1.65090e+03 -1.45744e+04 1.26665e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.81267e+04 -1.73795e+06 4.67039e+03 -1.49951e+06 2.71574e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22793e+06 2.94723e+02 -2.77373e+00 5.00708e-06 > > Step Time Lambda > 38000 76.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.76108e+04 3.39492e+04 1.61483e+03 -1.46447e+04 1.26405e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.86239e+04 -1.74192e+06 4.64354e+03 -1.50372e+06 2.72468e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.23125e+06 2.95694e+02 -3.46091e+01 4.83479e-06 > > Step Time Lambda > 40000 80.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.75317e+04 3.42019e+04 1.62794e+03 -1.45424e+04 1.26466e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.96389e+04 -1.74253e+06 4.68602e+03 -1.50292e+06 2.72934e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22999e+06 2.96198e+02 3.22313e+01 5.02197e-06 > > Step Time Lambda > 42000 84.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.80765e+04 3.42050e+04 1.52647e+03 -1.45472e+04 1.26425e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.95822e+04 -1.74110e+06 4.69777e+03 -1.50113e+06 2.72607e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22852e+06 2.95843e+02 -1.13640e+01 4.92608e-06 > > Step Time Lambda > 44000 88.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.78492e+04 3.40960e+04 1.63704e+03 -1.45698e+04 1.26346e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.75518e+04 -1.73985e+06 4.59341e+03 -1.50234e+06 2.72002e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.23034e+06 2.95187e+02 -8.41246e+01 5.03544e-06 > > Step Time Lambda > 46000 92.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.77658e+04 3.42858e+04 1.67298e+03 -1.47786e+04 1.26686e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.93716e+04 -1.74306e+06 4.61603e+03 -1.50344e+06 2.74380e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22906e+06 2.97768e+02 -2.28804e+01 4.95687e-06 > > Step Time Lambda > 48000 96.00000 0.00000 > > Energies (kJ/mol) > G96Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 > 3.82197e+04 3.34201e+04 1.57555e+03 -1.46122e+04 1.26530e+05 > LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. > 4.77465e+04 -1.73781e+06 4.69134e+03 -1.50024e+06 2.72870e+05 > Total Energy Temperature Pressure (bar) Constr. rmsd > -1.22737e+06 2.96129e+02 2.47163e+01 4.86327e-06 > > Writing checkpoint, step 48640 at Mon May 6 21:34:34 2013 > > > Step Time Lambda > 50000 100.00000 0.00000 > > > ------------------------------------------------------- > Program mdrun, VERSION 4.6.1 > Source code file: > /home/cintia/Downloads/gromacs-4.6.1/src/mdlib/nbnxn_cuda/nbnxn_cuda.cu, > line: 565 > > Fatal error: > cudaStreamSynchronize failed in cu_blockwait_nb: unspecified launch failure > > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > ------------------------------------------------------- > > "O My God, They Killed Kenny !" (South Park) > > -- > gmx-users mailing list [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
