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{chem}[intel/2018b,fosscuda/2018b] NAMD v2.13 (+ fix checksum for source tarball in foss/2018b easyconfig)#8602

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boegel merged 5 commits intoeasybuilders:developfrom
lexming:20190723110729_new_pr_NAMD213
Aug 11, 2019
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{chem}[intel/2018b,fosscuda/2018b] NAMD v2.13 (+ fix checksum for source tarball in foss/2018b easyconfig)#8602
boegel merged 5 commits intoeasybuilders:developfrom
lexming:20190723110729_new_pr_NAMD213

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@lexming lexming commented Jul 23, 2019

(created using eb --new-pr)
Update of NAMD-2.13 for the intel-2018b toolchain. Compared to the easyconfig for the foss-2018b toolchain, this one needs to explicitly enable and depend on FFTW-3 to compile.

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vanzod commented Jul 25, 2019

Test report by @vanzod
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in this PR)
cermis - Linux debian 9.9, Intel(R) Xeon(R) CPU X5670 @ 2.93GHz, Python 2.7.13
See https://gist.github.com/19681f50f1520c7d4c19a1e4e3a24612 for a full test report.

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vanzod commented Jul 25, 2019

@lexming Can you check the checksum of the sources archive? The ones I downloaded does not match the checksum in the easyconfig file

@vanzod vanzod added this to the 3.x milestone Jul 25, 2019
@vanzod vanzod added the update label Jul 25, 2019
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lexming commented Jul 25, 2019

They finally updated the source files! There was the problem that those had the .tar.gz extension but actually were not gzipped. Then this change also affects NAMD-2.13 with foss/2018b. I have added an updated easyconfig for it as well.

@lexming lexming changed the title {chem}[intel/2018b] NAMD v2.13 {chem}[intel/2018b,foss/2018b] NAMD v2.13 Jul 25, 2019
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vanzod commented Jul 25, 2019

Test report by @vanzod
FAILED
Build succeeded for 1 out of 2 (2 easyconfigs in this PR)
cermis - Linux debian 9.9, Intel(R) Xeon(R) CPU X5670 @ 2.93GHz, Python 2.7.13
See https://gist.github.com/24a450c36d4975eec2056c89f8772b4d for a full test report.

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vanzod commented Jul 25, 2019

@lexming Can you please try building it again with the new archive. I have the feeling that something changed in the way it should be built

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lexming commented Jul 26, 2019

@vanzod I cannot upload a test report (I don't have the proper setup) but it builds on my side, both with foss/2018b and foss/2019bno issues at all. Next week I'll try upload a test report.

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lexming commented Aug 11, 2019

Test report by @lexming
SUCCESS
Build succeeded for 3 out of 3 (3 easyconfigs in this PR)
nic166 - Linux centos linux 7.5.1804, Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz, Python 2.7.5
See https://gist.github.com/5b767a4b90941d2abf7794cf8cf1c08a for a full test report.

@lexming lexming changed the title {chem}[intel/2018b,foss/2018b] NAMD v2.13 {chem}[intel/2018b,foss/2018b,fosscuda/2018b] NAMD v2.13 Aug 11, 2019
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lexming commented Aug 11, 2019

Test report with new sources. I also added a build with fosscuda/2018b that supports threaded execution on a single or multiple GPUs, but no MPI as it is not supported upstream (that's the reason for its lack of version suffix).

@boegel boegel changed the title {chem}[intel/2018b,foss/2018b,fosscuda/2018b] NAMD v2.13 {chem}[intel/2018b,fosscuda/2018b] NAMD v2.13 (+ fix checksum for source tarball in foss/2018b easyconfig) Aug 11, 2019
@boegel boegel added the bug fix label Aug 11, 2019
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boegel commented Aug 11, 2019

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
node3116.skitty.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 2.7.5
See https://gist.github.com/64df30136c3609c7abad9c1faaa1fe68 for a full test report.

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boegel commented Aug 11, 2019

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
node2068.delcatty.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/8537549f3b3448f6ddbcbc87305fe30b for a full test report.

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boegel commented Aug 11, 2019

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
node2408.golett.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz, Python 2.7.5
See https://gist.github.com/81e383be37abc3277a3ead1087ca7a0e for a full test report.

boegel
boegel approved these changes Aug 11, 2019
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lgtm

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boegel commented Aug 11, 2019

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
nic166 - Linux centos linux 7.5.1804, Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz, Python 2.7.5
See https://gist.github.com/7b0c1e46e726601c6ecc13795dd4ba72 for a full test report.

@boegel boegel modified the milestones: 3.x, next release (3.9.4?) Aug 11, 2019
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boegel commented Aug 11, 2019

Going in, thanks @lexming!

@boegel boegel merged commit 0fc76a4 into easybuilders:develop Aug 11, 2019
@lexming lexming deleted the 20190723110729_new_pr_NAMD213 branch August 11, 2019 18:31
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