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Polverone
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Anyone have a Linux or OS X machine w/32 GB RAM?
And willing to install software and run some calculations on it?
I have been working with a former member here to develop composite thermochemical models based on the open source NWChem software:
https://github.com/mattbernst/composite-thermochemistry-nwch...
This is software to predict the enthalpy of formation of small molecules from (almost) first principles. The enthalpy of formation is e.g. <a
href="http://link.springer.com/article/10.1007%2Fs10573-007-0074-6">directly useful as a predictor for propellant/explosive performance</a>.
Calculated enthalpies for a compound and its decomposition/combustion products can also be used as <a
href="https://www.sciencemadness.org/whisper/viewthread.php?tid=11195">inputs to more sophisticated models</a> for energetic material
performance.
We are currently stuck because calculations on some of the open shell systems in the calibration test set require more RAM than either of us have
available. We both have 16 GB on our largest machine, and a few calculations need more than that. I think that 32 GB will be sufficient to run all
examples from the G2 reference set of compounds, though maybe not if we add the G3 set.
There are some details of the models that are unclear from the original papers, and we hope that completing the full test set will allow us to
understand those details or at least refit the empirical correction terms for maximum accuracy. I'd also happily credit you (if desired) in the README
for the software.
We'd be looking for someone who can install NWChem from source and our models from github and then run the calculations that we can't. I can provide
directions for either Linux or OS X. Extremely adventurous Windows users with a ton of RAM might be able to participate via virtualized Linux.
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annaandherdad
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I would help if I could but I'm limited to 8GB. I imagine the codes are complicated. I wonder what "almost" first principles means.
Any other SF Bay chemists?
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aga
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I have a tower PC at home that's unused.
Will see how much RAM it has and if it can be upgraded.
Would 64Gb RAM be more than enough including the G3 set ?
How much hard drive space is needed ?
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Polverone
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By "almost" first principles I mean that most of the model parameters are system-independent and come from basic definitions of atoms, molecules, and
quantum mechanics*. There are two important empirical inputs: a table of experimental spin-orbit corrections for atomic species, and the so-called
Higher Level Correction term. The HLC term is intended to correct for the slow convergence of the exact electronic energy toward the limit as basis
set size is increased. It consists of an empirical adjustment to the system energy using one term for each valence electron pair and a different term
for each unpaired valence electron. The actual terms are derived by an error-minimizing fitting to a set of experimental energies across a test set of
systems.
Initially we thought that we could just reuse the already-published HLC terms. As long as every other part of our procedure is specified the same, the
best HLC fitting should yield the same terms also.
Some months later, we're less confident in that. Curtiss and coworkers originally used the proprietary software Gaussian to implement their various
composite thermo schemes. Today Gaussian 09 still has the most widely used implementation of the G1-G4 schemes. But Gaussian has some odd and poorly
documented quirks. I've already been able to determine that Gaussian 09 deviates slightly from the procedures as originally published, for reasons
unknown. A source code license to Gaussian costs a fortune so I can't see how the inner parts of the black box actually work. We're trying to run the
full published G2 test set and extract every detail so we can pinpoint the differences between our current implementation and the original
publications, and between the original publications and the current Gaussian implementation that everyone uses.
A 64 GB machine might be able to handle the full G3 test set. I don't recall at the moment what the most demanding system in that set is. If an eager
participant had a 64 GB machine to contribute I'd certainly try to run some tests with my collaborator!
*Or rather, the computationally tractable approximations to quantum mechanics that are implemented in quantum chemistry software.
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aga
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Nope. The old tower i got looks too old and slow to get the job done.
Would this be any good ?
http://www.ebay.co.uk/itm/Barebones-Dell-Precision-490-Tower...
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Polverone
Now celebrating 21 years of madness
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Yes, that machine looks OK. I've received a private response from a member with access to an academic compute cluster, so don't spend your money on
eBay just yet. Of course this other member hasn't yet managed to build NWChem from source. You've reminded me that I should consider second-hand
hardware if I want to have a machine of my own for this purpose.
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careysub
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I have an 8 core 4 GHZ Linux computer with 32 GB of RAM.
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Polverone
Now celebrating 21 years of madness
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Great! Are you willing to participate? If so, make sure that you can build the NWChem 6.6 beta including Python support:
http://www.nwchem-sw.org/index.php/Download
http://www.nwchem-sw.org/index.php/Compiling_NWChem
I have personal experience building NWChem under Debian, Ubuntu, and OS X. Trouble on other Linux distributions will probably need to be referred to
the NWChem users' forum: http://www.nwchem-sw.org/index.php/Special:AWCforum
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careysub
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I can give it a try. Currently I think I have XUBUNTU on it, but this an Ubuntu distribution.
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Polverone
Now celebrating 21 years of madness
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Here's how I build NWChem on my Ubuntu machine.
I have <a href="https://github.com/xianyi/OpenBLAS/archive/v0.2.14.tar.gz">OpenBLAS 0.2.14</a>, single-threaded version with 64 bit
integer interface, installed under /opt/science/openblas/64/.
Here's how I built OpenBLAS:
| Code: | make USE_THREAD=0 INTERFACE64=1
make install PREFIX=/opt/science/openblas/64 |
I build NWChem under /opt/science/nwchem/ like so:
| Code: | cd nwchem-6.6
export USE_NOFSCHECK=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu
export CC=gcc
export FC=gfortran
export FOPTIMIZE="-O3 -march=native -mtune=native -msse -msse2 -msse3 -mssse3 -msse4 -msse4.1 -msse4.2 -funroll-loops -fprefetch-loop-arrays -fvariable-expansion-in-unroller -ffast-math -mfpmath=sse"
export COPTIMIZE="-O3 -march=native -mtune=native -msse -msse2 -msse3 -mssse3 -msse4 -msse4.1 -msse4.2 -funroll-loops -ffast-math -mfpmath=sse"
export HAS_BLAS=yes
export BLASOPT="-L/opt/science/openblas/64/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export ARMCI_NETWORK=SOCKETS
export MPI_LOC=/usr/lib/openmpi/
export MPI_LIB=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export LIBMPI="-lpthread -L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi"
export MRCC_METHODS=y
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
cd $NWCHEM_TOP/src
make clean
make nwchem_config 2>&1 | tee make.nwchem_config.log
make &> build.log
cd ../contrib
./getmem.nwchem |
This is a real "bells and whistles" build with a lot of optional capabilities. I think that you could omit the MRCC_METHODS, CCSDTQ, CCSDTLR, IPCCSD,
and EACCSD exports and the final binary would still do everything needed for the composite thermochemistry project.
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aga
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Just bought one of these :-
http://www.ebay.co.uk/itm/121727857740?_trksid=p2057872.m274...
Hopefully it'll do the OpenWRT stuff i need really fast, so the rest of the time it'll be idle.
When it arrives it can be mapped to a static with root access as a backup plan if required.
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Polverone
Now celebrating 21 years of madness
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<i>How much hard drive space is needed ?</i>
Ah, I didn't answer this before. You need maybe 10-15 GB free space to install NWChem and run calculations for every system in the current test set.
The most demanding jobs are much more memory-intensive than disk-intensive, because NWChem was designed for high performance systems with a lot of RAM
and there is little support for switching to disk-based storage.
In fact there is a bug in NWChem that forces the use of so much memory for these open-shell calculations. It is supposed to be possible to use a
somewhat slower but much more memory-frugal scheme for the critical step that I can't fit in 16 GB, but that scheme is currently broken. A developer
has pledged to fix it but it's not a high priority. The primary "customers" for NWChem have an incredible abundance of RAM; a single node on PNNL's
primary system has 128 GB, and most jobs run with memory pooled across many nodes.
[Edited on 10-9-2015 by Polverone]
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aga
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Python, so High Level Language programmers.
Tends to be the case these days, so RAM usage/Program Size is hidden from them.
My personal best was a polar co-ordinate plotting routine in 253 bytes of RAM on a 6502 CPU (assembler obviously).
The ~2Mhz (not GHz) CPU speed made the on-screen shape rotation a bit jerky, but pretty good for the time.
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Polverone
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No, the Python code's memory/CPU footprint barely registers. It's just used to provide high level calculation control and data extraction. It's the
actual quantum chemistry calculations that are demanding, and those routines are all implemented in Fortran.
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aga
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Ah. Not so bloated then.
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aga
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The 32Gb RAM PC tower and a new TFT screen arrived today.
I'm lacking a DVI cable to hook up the video, which i will get tomorrow.
Ubuntu Server 14.04.3 ok ?
Dunno if this would be of help to smared as well, or if users can Share nicely etc etc.
[Edited on 20-10-2015 by aga]
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Polverone
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Yes, Ubuntu 14.04 should be fine. That's what I compiled NWChem under most recently.
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aga
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OK. I'll go and get the video cable tomorrow (plus a working keyboard and mouse !)
If the install goes smoothly then i'll map a public IP to it and you can have Telnet/SSH access with root privs as well sometime tomorrow.
U2U a username/password for that please.
It's located at the edge of a huge wifi network, so do not expect more than about 10Mb/s download speeds for the software/data you need to get.
I'll be just doing OpenWRT compiles on it, which it should eat in a few minutes, and those do not happen every month, let alone every day.
Power cuts do happen during big storms, and it's that season at the moment.
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ahill
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..sounds really interesting.
Is AWS an option ? If the other offers fall thru, I'd be happy to spin up a ~30Gig AWS server for a day or two.
8 - 16 CPUs with 30Gig RAM is 50 - 85c an hour - so if the whole thing only runs for a few hours - pretty cheap - if its a few months - not so much.
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aga
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Who Pays ? Would be the obvious question.
Are you offering this for free ?
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hinz
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If any more help is needed, I have a few SunFire X4440s here that are currently unused. (Quad 6-core AMD 8400 CPUs with 128GB PC-5300 DDR2 RAM each,
HDD is between 200-500GB per computer)
I would have to install Xubuntu however, so it could take some time until fully operational
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aga
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Wow !
That would sound like the better option.
Do It now.
Install would just take an hour, max.
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hinz
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Here are the SunFire beasts. Absolutely sexy, if you ask me  Build from cheap
parts whenever they popped up on ebay.
Downloading and burning Xubuntu at the moment.
Just have to tidy up, reroute some LAN cables and bring some stuff outside into storage.
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Polverone
Now celebrating 21 years of madness
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128 GB of RAM you say? I would be very interested if you could give me a ssh login for one of those beasts. I can provide a public
key if you want to go passwordless.
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bwn
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Quote: Originally posted by hinz  | Here are the SunFire beasts. Absolutely sexy, if you ask me Build from cheap
parts whenever they popped up on ebay.
Downloading and burning Xubuntu at the moment.
Just have to tidy up, reroute some LAN cables and bring some stuff outside into storage. |
Slick looking machines, I've always liked Sun's style as well.
(Polverone - I was going to offer to scrounge up some extra ram for my server but it sounds like you've got a better offer!)
[Edited on 20-10-2015 by bwn]
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