Hi Greg,
reopening this old question. I can see that there are potential differences
between rdkit version and especially Linux and Windows but let's lieave that
aside for now.
After further "playing around" however I really have the impression there is a
real issue with running rdkit (or python?) in a virtualized operating sytem.
Since most production software and/or when using the cloud will mostly run in a
virtualized operating system, I think this should be a fairly relevant topic
worth investigation. As you showed yourself, the AWS System also was fairly
slow.
For following observations I'm keeping the same datasets as before which is
from your blog post ( /Regress/Scripts/fingerprint_screenout.py). basically
it's that code slightly adapted:
mols = []
with gzip.open(data_dir + 'chembl21_25K.pairs.txt.gz', 'rb') as inf:
for line in inf:
line = line.decode().strip().split()
smi1 = line[1]
smi2 = line[3]
m1 = Chem.MolFromSmiles(smi1)
m2 = Chem.MolFromSmiles(smi2)
mols.append(m1)
mols.append(m2)
frags = [Chem.MolFromSmiles(x.split()[0]) for x in open(data_dir +
'zinc.frags.500.q.smi', 'r')]
mfps = [Chem.PatternFingerprint(m, 512) for m in mols]
fragsfps = [Chem.PatternFingerprint(m, 512) for m in frags]
%%timeit -n1 -r1
for i, fragfp in enumerate(fragsfps):
hits = 0
for j, mfp in enumerate(mfps):
if DataStructs.AllProbeBitsMatch(fragfp, mfp):
if mols[j].HasSubstructMatch(frags[i]):
hits = hits + 1
I want to focus on the last cell and namley the "AllProbeBitsMatch" method:
%%timeit
DataStructs.AllProbeBitsMatch(fragsfps[10], mfps[10])
Results:
Windows 10 native i7-8850H: 567
ns ± 5.48 ns per loop (mean ± std. dev. of 7 runs, 1000000 loops each)
Lubuntu 16.04 virtualized i7-8850H: 1.81 µs
± 56.7 ns per loop (mean ± std. dev. of 7 runs, 1000000 loops each) // the high
variation is consistent
Windows Server 2012 R2 virtualized Xeon E5-2620 v4: 1.18 µs ± 4.09 ns per
loop (mean ± std. dev. of 7 runs, 1000000 loops each)
So it seems virtualization seems to reduce the performance of this specific
method by half which is also what I see by running the full substructure search
code which takes double the time on the virtualized machines. (The windows
server actually runs on ESX (eg type 1 hypervisor) while the Lubuntu VM is a
type 2 (Vmware workstation) but both seem to suffer the same.).
we can try same thing with
%%timeit
mols[10].HasSubstructMatch(frags[10])
The difference here is smaller but VMs also take >50% more time.
So there seems to be a consistent large performance impact in VMs.
Of course the VM will be a bit slower but not by that much? What am I missing?
Other experiences?
Best Regards,
Thomas
________________________________
Von: Greg Landrum <greg.land...@gmail.com>
Gesendet: Montag, 16. Dezember 2019 17:10
An: Thomas Strunz <beginn...@hotmail.de>
Cc: rdkit-discuss@lists.sourceforge.net <rdkit-discuss@lists.sourceforge.net>
Betreff: Re: [Rdkit-discuss] Observations about RDKit performance:
PatternFingerprinter, Windows, Linux and Virtual machines
Hi Thomas,
First it is important to compare equivalent major versions to each other.
Particularly in this case. On my linux box generating the pattern fingerprints
takes 24.2 seconds with v2019.03.x and 15.9 seconds with v2019.09.x (that's due
to the improvements in the substructure matcher that the blog post you link to
discusses).
Comparing the same versions to each other:
Performance on windows vs linux
Windows performance with the RDKit has always lagged behind linux performance.
There's something in the code (or in the way we use the compiler) that leads to
big differences on some benchmarks. The most straightforward way I can
demonstrate this is with results from my windows 10 laptop.
Here's the output when running the fingerprint_screenout.py benchmark using the
windows build:
| 2019.09.1 | 13.6 | 0.3 | 38.1 | 0.8 | 25.5 | 25.9 | 84.1 |
and here's the output from a linux build running on the Windows Linux Subsystem:
| 2019.09.2 | 10.7 | 0.2 | 19.3 | 0.4 | 19.4 | 19.2 | 53.2 |
You can see the differences are not small.
I haven't invested massive time into it, but I haven't been able to figure out
what causes this.
Performance on (linux) VMs
I can't think of any particular reason why there should be huge differences and
it's really difficult to compare apples to apples here.
Since I have the numbers, here's one comparison
Here's a run on my linux workstation:
| 2019.09.2 | 7.6 | 0.3 | 15.9 | 0.4 | 21.4 | 20.4 | 55.7 |
and here's the same thing on an AWS t3.xlarge instance:
| 2019.09.2 | 9.6 | 0.2 | 20.3 | 0.4 | 38.4 | 38.2 | 94.7 |
The VM is significantly slower, but t3.xlarge an instance type that's intended
to be used for compute intensive jobs (I don't have on of those active and
configured at the moment).
Does that help at all?
-greg
On Mon, Dec 16, 2019 at 8:27 AM Thomas Strunz
<beginn...@hotmail.de<mailto:beginn...@hotmail.de>> wrote:
Hi All,
I was looking at a blog post from greg:
https://rdkit.blogspot.com/2019/07/a-couple-of-substructure-search-topics.html
about fingerprint screenout. The part that got me confused was the timings in
his blog post because run times in my case where a lot slower.
Gregs numbers:
[07:21:19] INFO: mols from smiles
[07:21:27] INFO: Results1: 7.77 seconds, 50000 mols
[07:21:27] INFO: queries from smiles
[07:21:27] INFO: Results2: 0.16 seconds
[07:21:27] INFO: generating pattern fingerprints for mols
[07:21:43] INFO: Results3: 16.11 seconds
[07:21:43] INFO: generating pattern fingerprints for queries
[07:21:43] INFO: Results4: 0.34 seconds
[07:21:43] INFO: testing frags queries
[07:22:03] INFO: Results5: 19.90 seconds. 6753 tested (0.0003 of total), 3989
found, 0.59 accuracy. 0 errors.
[07:22:03] INFO: testing leads queries
[07:22:23] INFO: Results6: 19.77 seconds. 1586 tested (0.0001 of total), 1067
found, 0.67 accuracy. 0 errors.
[07:22:23] INFO: testing pieces queries
[07:23:19] INFO: Results7: 55.37 seconds. 3333202 tested (0.0810 of total),
1925628 found, 0.58 accuracy. 0 errors.
| 2019.09.1dev1 | 7.8 | 0.2 | 16.1 | 0.3 | 19.9 | 19.8 | 55.4 |
Machine 1:
Virtual machine, Windows Server 2012 R2 with an intel xeon (4 virtual cores)
Since the test is single-threaded it makes a bit of sense that it isn't fast
here but it's not just a bit slower, but a lot slower, depending on test almost
3xtimes slower
[09:03:19] INFO: mols from smiles
[09:03:38] INFO: Results1: 19.44 seconds, 50000 mols
[09:03:38] INFO: queries from smiles
[09:03:38] INFO: Results2: 0.36 seconds
[09:03:38] INFO: generating pattern fingerprints for mols
[09:04:54] INFO: Results3: 75.99 seconds
[09:04:54] INFO: generating pattern fingerprints for queries
[09:04:56] INFO: Results4: 1.55 seconds
[09:04:56] INFO: testing frags queries
[09:05:34] INFO: Results5: 37.59 seconds. 6753 tested (0.0003 of total), 3989 f
ound, 0.59 accuracy. 0 errors.
[09:05:34] INFO: testing leads queries
[09:06:11] INFO: Results6: 37.34 seconds. 1586 tested (0.0001 of total), 1067 f
ound, 0.67 accuracy. 0 errors.
[09:06:11] INFO: testing pieces queries
[09:08:39] INFO: Results7: 147.79 seconds. 3333202 tested (0.0810 of total), 19
25628 found, 0.58 accuracy. 0 errors.
| 2019.03.3 | 19.4 | 0.4 | 76.0 | 1.5 | 37.6 | 37.3 | 147.8 |
I thought maybe another issue with windows being slow so I tested on a linux VM
on my laptop
Machine 2:
Virtual machine, Lubuntu 16.04 on a laptop i7-8850H 6-core
[09:23:31] INFO: mols from smiles
[09:23:54] INFO: Results1: 23.71 seconds, 50000 mols
[09:23:54] INFO: queries from smiles
[09:23:55] INFO: Results2: 0.48 seconds
[09:23:55] INFO: generating pattern fingerprints for mols
[09:24:53] INFO: Results3: 58.31 seconds
[09:24:53] INFO: generating pattern fingerprints for queries
[09:24:54] INFO: Results4: 1.19 seconds
[09:24:54] INFO: testing frags queries
[09:25:41] INFO: Results5: 46.22 seconds. 6753 tested (0.0003 of total), 3989
found, 0.59 accuracy. 0 errors.
[09:25:41] INFO: testing leads queries
[09:26:26] INFO: Results6: 45.84 seconds. 1586 tested (0.0001 of total), 1067
found, 0.67 accuracy. 0 errors.
[09:26:26] INFO: testing pieces queries
[09:28:33] INFO: Results7: 126.78 seconds. 3333202 tested (0.0810 of total),
1925628 found, 0.58 accuracy. 0 errors.
| 2019.03.3 | 23.7 | 0.5 | 58.3 | 1.2 | 46.2 | 45.8 | 126.8 |
Pretty weird sometimes even slower sometimes faster than the windows VM but
still a lot slower than Gregs numbers (I repeated with rdkit 2019.09.2 and got
comparable results)
So I also tested on above laptop directly:
Machine 3:
physical install, windows 10 on a laptop i7-8850H 6-core (same machine as 2)
[09:51:43] INFO: mols from smiles
[09:51:54] INFO: Results1: 10.59 seconds, 50000 mols
[09:51:54] INFO: queries from smiles
[09:51:54] INFO: Results2: 0.20 seconds
[09:51:54] INFO: generating pattern fingerprints for mols
[09:52:24] INFO: Results3: 29.50 seconds
[09:52:24] INFO: generating pattern fingerprints for queries
[09:52:24] INFO: Results4: 0.61 seconds
[09:52:24] INFO: testing frags queries
[09:52:44] INFO: Results5: 19.71 seconds. 6753 tested (0.0003 of total), 3989
found, 0.59 accuracy. 0 errors.
[09:52:44] INFO: testing leads queries
[09:53:04] INFO: Results6: 19.48 seconds. 1586 tested (0.0001 of total), 1067
found, 0.67 accuracy. 0 errors.
[09:53:04] INFO: testing pieces queries
[09:54:05] INFO: Results7: 61.94 seconds. 3333202 tested (0.0810 of total),
1925628 found, 0.58 accuracy. 0 errors.
| 2019.09.1 | 10.6 | 0.2 | 29.5 | 0.6 | 19.7 | 19.5 | 61.9 |
This is much closer to Gregs results, except for the fingerprinting which takes
almost double the time. Also notice how the fingerprinting on the linux VM is
much faster also compared to other results than on the windows VM?
Conclusions:
1. Form what I see, it seems that the pattern fingerprinter runs a lot
slower on windows. Is this known issue?
2. In virtual machines the rdkits performance simply tanks, is much worse. A
certain penalty is to be expected but not this much. Or what am I missing?
Machine 1 runs on central infrastructure so I would assume virtualization is
configured correctly. For the local VM, vt-x is enabled. Yet it is much slower
compared to the physical machine (plus that AFAIK rdkit runs faster in linux vs
windows)
Especially the virtual machine aspect is kind of troubling because I would
assume many real-world applications are deployed as VM and hence might suffer
from this too?
I don't have a well defined question but more interested in other users
experience especially regarding the virtualization.
Best Regards,
Thomas
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