<div dir="ltr"><div dir="ltr">Hi Navneet,<br><div><br></div><div>This is not a development (i.e., sorce code) question, so:</div><div><br></div><div>1. Please post general questions to the forums at <a href="https://gromacs.bioexcel.eu">https://gromacs.bioexcel.eu</a> instead.</div><div><br></div><div>2. We tend to support/care about the current version (Gromacs 2020 right now), and also look at critical science errors for the previous version (Gromacs 2019), but won't spend time on even older stuff - so start by repeating any issue with a current version. </div><div><br></div><div>Cheers,</div><div><br></div><div>Erik</div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Dec 11, 2020 at 8:03 PM Navneet Kumar <<a href="mailto:navneetcdl@gmail.com">navneetcdl@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">Hello Everyone! <br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">I have installed Gromacs 2018.8 on two different workstations. Workstation having NVIDIA Quadro RTX 5000 (3072 CUDA Cores) gives better performance (approx 350 ns per day for lysozyme) than the NVIDIA Quadro RTX 6000 (4608 CUDA Cores) (approx 200 ns per day). Please see the log file for the both. It seems there are some problems while installation. Please help.<br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">______________________________________________________________________________________________________________________________________<br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"><br> </div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">NVIDIA Quadro RTX 6000,</div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">GROMACS is free software; you can redistribute it and/or modify it<br>under the terms of the GNU Lesser General Public License<br>as published by the Free Software Foundation; either version 2.1<br>of the License, or (at your option) any later version.<br><br>GROMACS: gmx mdrun, version 2018.8<br>Executable: /usr/local/gromacs-2018.8/bin/gmx<br>Data prefix: /usr/local/gromacs-2018.8<br>Working dir: /home/pglab-6000/Desktop/new<br>Command line:<br> gmx mdrun -v -deffnm md_0_1<br><br>GROMACS version: 2018.8<br>Precision: single<br>Memory model: 64 bit<br>MPI library: thread_mpi<br>OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)<br>GPU support: CUDA<br>SIMD instructions: AVX_512<br>FFT library: fftw-3.3.8-sse2-avx<br>RDTSCP usage: enabled<br>TNG support: enabled<br>Hwloc support: disabled<br>Tracing support: disabled<br>Built on: 2020-12-11 17:22:07<br>Built by: root@pglab6000-ThinkStation-P520 [CMAKE]<br>Build OS/arch: Linux 5.4.0-54-generic x86_64<br>Build CPU vendor: Unknown<br>Build CPU brand: Unknown<br>Build CPU family: 0 Model: 0 Stepping: 0<br>Build CPU features: Unknown<br>C compiler: /usr/bin/gcc-7 GNU 7.5.0<br>C compiler flags: -mavx512f -mfma -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast <br>C++ compiler: /usr/bin/g++-7 GNU 7.5.0<br>C++ compiler flags: -mavx512f -mfma -std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast <br>CUDA compiler: /usr/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2019 NVIDIA Corporation;Built on Sun_Jul_28_19:07:16_PDT_2019;Cuda compilation tools, release 10.1, V10.1.243<br>CUDA compiler flags:-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_75,code=compute_75;-use_fast_math;-D_FORCE_INLINES;; ;-mavx512f;-mfma;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;<br>CUDA driver: 10.20<br>CUDA runtime: 10.10<br><br><br>Running on 1 node with total 10 cores, 20 logical cores, 1 compatible GPU<br>Hardware detected:<br> CPU info:<br> Vendor: Intel<br> Brand: Intel(R) Xeon(R) W-2155 CPU @ 3.30GHz<br> Family: 6 Model: 85 Stepping: 4<br> Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic<br> Number of AVX-512 FMA units: 2<br> Hardware topology: Basic<br> Sockets, cores, and logical processors:<br> Socket 0: [ 0 10] [ 1 11] [ 2 12] [ 3 13] [ 4 14] [ 5 15] [ 6 16] [ 7 17] [ 8 18] [ 9 19]<br> GPU info:<br> Number of GPUs detected: 1<br> #0: NVIDIA Quadro RTX 6000, compute cap.: 7.5, ECC: no, stat: compatible<br><br><br>++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++<br>M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.<br>Lindahl<br>GROMACS: High performance molecular simulations through multi-level<br>parallelism from laptops to supercomputers<br>SoftwareX 1 (2015) pp. 19-25<br>-------- -------- --- Thank You --- -------- --------</div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">--------------------------------------------------------------------------------------------------------------------</div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">NVIDIA Quadro RTX 5000</div><div class="gmail_default" style="font-family:monospace,monospace;font-size:small;color:rgb(7,55,99)">GROMACS is free software; you can redistribute it and/or modify it<br>under the terms of the GNU Lesser General Public License<br>as published by the Free Software Foundation; either version 2.1<br>of the License, or (at your option) any later version.<br><br>GROMACS: gmx mdrun, version 2018.8<br>Executable: /usr/local/gromacs-2018.8/bin/gmx<br>Data prefix: /usr/local/gromacs-2018.8<br>Working dir: /home/pglab-5000/Desktop/Test_Simualtion<br>Command line:<br> gmx mdrun -v -deffnm md_0_1<br><br>GROMACS version: 2018.8<br>Precision: single<br>Memory model: 64 bit<br>MPI library: thread_mpi<br>OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)<br>GPU support: CUDA<br>SIMD instructions: AVX_512<br>FFT library: fftw-3.3.8-sse2-avx<br>RDTSCP usage: enabled<br>TNG support: enabled<br>Hwloc support: disabled<br>Tracing support: disabled<br>Built on: 2020-12-09 23:44:03<br>Built by: root@pglab5000-ThinkStation-P520 [CMAKE]<br>Build OS/arch: Linux 5.4.0-42-generic x86_64<br>Build CPU vendor: Unknown<br>Build CPU brand: Unknown<br>Build CPU family: 0 Model: 0 Stepping: 0<br>Build CPU features: Unknown<br>C compiler: /usr/bin/gcc-8 GNU 8.4.0<br>C compiler flags: -mavx512f -mfma -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast <br>C++ compiler: /usr/bin/c++ GNU 9.3.0<br>C++ compiler flags: -mavx512f -mfma -std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast <br>CUDA compiler: /usr/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2019 NVIDIA Corporation;Built on Sun_Jul_28_19:07:16_PDT_2019;Cuda compilation tools, release 10.1, V10.1.243<br>CUDA compiler flags:-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_75,code=compute_75;-use_fast_math;-D_FORCE_INLINES;; ;-mavx512f;-mfma;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;<br>CUDA driver: 11.10<br>CUDA runtime: 10.10<br><br><br>Running on 1 node with total 10 cores, 20 logical cores, 1 compatible GPU<br>Hardware detected:<br> CPU info:<br> Vendor: Intel<br> Brand: Intel(R) Xeon(R) W-2155 CPU @ 3.30GHz<br> Family: 6 Model: 85 Stepping: 4<br> Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic<br> Number of AVX-512 FMA units: 2<br> Hardware topology: Basic<br> Sockets, cores, and logical processors:<br> Socket 0: [ 0 10] [ 1 11] [ 2 12] [ 3 13] [ 4 14] [ 5 15] [ 6 16] [ 7 17] [ 8 18] [ 9 19]<br> GPU info:<br> Number of GPUs detected: 1<br> #0: NVIDIA Quadro RTX 5000, compute cap.: 7.5, ECC: no, stat: compatible<br><br>_____________________________________________________________________________________________________________________________________________________<br></div><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b><font size="2" face="arial black, sans-serif" color="#4c1130"><br></font></b></div><div><b><font size="2" face="arial black, sans-serif" color="#4c1130"><br></font></b></div><div><b><font size="2" face="arial black, sans-serif" color="#4c1130"><br></font></b></div><div><b><font size="2" face="arial black, sans-serif" color="#4c1130"><br></font></b></div><div><b><font size="2" face="arial black, sans-serif" color="#4c1130"><br></font></b></div><div><b><font size="2" face="arial black, sans-serif" color="#4c1130"><br></font></b></div><div><font face="arial black, sans-serif"><font size="2" color="#0c343d"> </font><font size="2" color="#0c343d">Thanks & Regards</font></font></div><div>_______________________________________________________</div><div><br></div><div><table style="max-width:600px;direction:ltr"><tbody><tr><td><table style="max-width:440px;padding-bottom:10px;margin-bottom:8px" cellspacing="0" cellpadding="0" border="0"><tbody><tr><td><table style="display:inline-flex" cellspacing="0" cellpadding="0" border="0"><tbody><tr><td style="vertical-align:top" valign="top"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td><img src="https://s3.amazonaws.com/ucwebapp.wisestamp.com/10385f6c-5049-49c6-b07c-a72c794bce06/1479549_457352961041242_1046767612_n.crop_614x713_134,0.preview.format_png.resize_200x.png" alt="photo" style="border-top-left-radius: 50%; 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Nagar - 160062, Punjab (INDIA)</font></td></tr><tr><td><table cellspacing="0" cellpadding="0" border="0" align="left"><tbody><tr><td><span style="display:inline-flex"><font size="2" face="monospace, monospace" color="#0000ff">P <a href="tel:+918017967647" target="_blank">+918017967647 </a> | </font></span></td></tr></tbody></table><table cellspacing="0" cellpadding="0" border="0" align="left"><tbody><tr><td><span style="display:inline-flex"><font color="#0000ff"><font size="2" face="monospace, monospace">E </font><a href="mailto:navneetcdl@gmail.com" target="_blank"><font size="2" face="monospace, monospace">navneetcdl@gmail.com</font><font style="font-weight:bold;font-size:12px;font-style:italic;font-family:garamond,serif"> </font></a></font></span></td></tr></tbody></table></td></tr><tr><td><br></td></tr></tbody></table></td></tr></tbody></table></td></tr><tr><td colspan="2"><table style="line-height:1.6;font-family:sans-serif;font-size:11px;color:rgb(78,75,76);padding-left:2px;font-weight:bold;width:388.4px" width="100%" cellspacing="0" cellpadding="0" border="0"><tbody><tr><td style="padding-top:7px"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr style="padding-top:10px"><td style="padding-right:5px;text-align:center;padding-top:0px" align="left"><a href="http://www.linkedin.com/in/navneet-kumar-74391814a/" style="color:rgb(17,85,204)" target="_blank"><img src="https://s3.amazonaws.com/images.wisestamp.com/social_icons/square/linkedin.png" style="border-top-left-radius: 0px; border-top-right-radius: 0px; border-bottom-right-radius: 0px; border-bottom-left-radius: 0px; border: 0px; width: 16px; height: 16px;" width="16" height="16"></a></td><td style="padding-right:5px;text-align:center;padding-top:0px" align="left"><a href="http://facebook.com/xeon.singh" style="color:rgb(17,85,204)" target="_blank"><img src="https://s3.amazonaws.com/images.wisestamp.com/social_icons/square/facebook.png" style="border-top-left-radius: 0px; border-top-right-radius: 0px; border-bottom-right-radius: 0px; border-bottom-left-radius: 0px; border: 0px; width: 16px; height: 16px;" width="16" height="16"></a></td><td style="padding-right:5px;text-align:center;padding-top:0px" align="left"><a href="http://instagram.com/snavneetkumar" style="color:rgb(17,85,204)" target="_blank"><img src="https://s3.amazonaws.com/images.wisestamp.com/social_icons/square/instagram.png" style="border-top-left-radius: 0px; border-top-right-radius: 0px; border-bottom-right-radius: 0px; border-bottom-left-radius: 0px; border: 0px; width: 16px; height: 16px;" width="16" height="16"></a></td></tr></tbody></table></td></tr></tbody></table></td></tr><tr><td colspan="2" style="padding-top:6px"><br></td></tr></tbody></table></td></tr></tbody></table><div style="clear:both;height:0px"></div><table style="max-width:469px;margin:8px 8px 0px 0px;font-size:12px"><tbody><tr><td><table style="border-collapse:initial;color:green" width="100%"><tbody><tr valign="top"><td style="padding:2px 6px 1px 3px;border-right-width:1px;border-right-style:solid;border-right-color:rgb(229,229,229)" width="1%"><img src="https://s3.amazonaws.com/images.wisestamp.com/widgets/green_32.png"></td><td>Please consider your environmental responsibility. 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