235ee0e89e
Update manual to refer to Github rather than SVN.
2017-01-12 12:47:25 -06:00
487e7c79e7
This SVN will be set READ ONLY at 2PM EST tomorrow Wednesday 11 January 2017
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7409 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-10 18:50:36 +00:00
e15d041152
Merge the hierarchical timers from the timer branch.
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Set -DENABLE_TIMERS=1 on the CMake command line to enable the timers in the
compiled executable (they are disabled by default).
The timers have three levels: coarse, medium, and fine. This provides a
trade-off between detail and timer overhead. The coarse timer level measures
the time of the top-level QMC methods. This is the default level.
To switch levels, use the -enable-timers command line option (-enable-timers=fine)
The timing information is printed to stdout at the end of the run, and also
written to a file: <id>.info.xml.
The times are collected from MPI rank 0 and the OpenMP master node, under the
assumptions that:
- Wall time is the quantity of interest (vs. compute time)
- Internal barriers will make MPI rank 0 and the OpenMP master node a
good approximation to the maximum wall time over the all the nodes and threads.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7404 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-09 16:43:13 +00:00
2584e8a7fb
A check is added before floor and ensure ru is strictly [0,1) when spline routines are called.
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If the value is between -epsilon and 0, set 0.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7402 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-09 01:47:25 +00:00
b473546445
Add guards to double precision routines like the single precsion ones. Only effective with open BC.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7401 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-09 00:10:38 +00:00
139c1184b0
update EOS build scripts to load newer gcc
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7399 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-06 22:20:48 +00:00
17dc928708
update the ANL cetus nightly test script.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7398 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-06 21:32:47 +00:00
23910987f3
Improve the rotation algorithm used for the spline orbitals. The robustness of the real code is significantly enhanced.
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The old rotation algorithm may generate WF with very small real part and very large imaginary part.
It causes big stability issues for the real code (see assembla tickets #40 and #49 ).
The new algorithm aims at a blanced real and imaginary parts.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7397 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-06 20:46:51 +00:00
dfc26e85f4
Adapt formatted timer output to width of timer name.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/timer@7396 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-06 18:26:59 +00:00
f452504c0f
Add a report for each scanning path in SPOSetScanner.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7395 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-06 01:48:10 +00:00
65700766c0
Formatting changes to stack timer output.
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Indent only the timer names to show hierarchy. Keep the data columns straight.
Stop printing the flat timer output when stack timers are enabled.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/timer@7394 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-05 20:34:10 +00:00
f36e056544
Add ENABLE_TIMERS as a CMake-level option.
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Add a warning message if the '-enable-timers' command line option is used,
but the executable was not build with ENABLE_TIMERS on.
Change the define name from ENABLE_TIMER to ENABLE_TIMERS, for consistency
with the command line option.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/timer@7393 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-05 19:53:00 +00:00
785b2e2b7e
Merge mainline changes into timer branch.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/timer@7392 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-05 18:45:48 +00:00
03375a745f
Add a SPO set scanner which allows to print the values of SPOs into files on the selected path.
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Usage:
add the following block at the end of determinantset block.
<spo_scanner source="i">
<path name="a" from_atom="0" to_atom="1" nknots="41"/>
<path name="b" from_pos="0.0 0.0 0.0" to_pos="6.74632230 6.74632230 6.74632230" nknots="61"/>
</spo_scanner>
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7390 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-04 02:01:40 +00:00
06303b3dce
Output timing info file only on root MPI node.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/timer@7389 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2017-01-03 04:42:59 +00:00
28be5d29d8
Avoid creating empty file when hdf_archive::open is attempted.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7388 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-31 00:32:08 +00:00
28ed9536d0
Fix clang warnings in AFQMC.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7387 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-30 14:56:51 +00:00
a84adc6e3f
nexus: fix for structure dependency resolution
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7384 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-28 21:58:18 +00:00
165ebe2c18
nexus: enable bypass of orbital dependency via user defined orbital file
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7382 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-27 21:10:01 +00:00
2c2c26ab78
Fix MPI build on Mac.
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Mac OS X does not have HOST_NAME_MAX defined, but it does have
_POSIX_HOST_NAME_MAX defined.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7381 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-24 20:34:19 +00:00
20cf900651
Remove Fedora-specific config file.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7380 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-24 06:39:20 +00:00
e79b3e4844
Merge AFQMC
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Disable AFQMC build by default (BUILD_AFQMC=0).
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7379 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-24 06:37:39 +00:00
9889f665e4
For complex builds, skip AFQMC tests.
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Also print a warning message.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7378 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-22 21:09:21 +00:00
19b860955e
Print a message when C++11 is forced on Cray with Intel.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7377 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-22 20:36:32 +00:00
1d5db45afb
Merge recent changes from trunk.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7376 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-22 18:54:58 +00:00
64a13439c9
Add error message if MPI is not enabled with AFQMC
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7375 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-22 18:24:01 +00:00
c0f31ab481
Rearrange previous check-in so CXX11_FLAG cannot be used from external source.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7374 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-21 21:38:35 +00:00
a64543eb9f
Force C++11 flag on Cray with Intel compiler.
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The Cray compiler wrapper generates a warning, which older CMake versions
interpret as a failure, and this unsets C++ 11 support.
CXX11_FLAG can be set to skip the flag detection code, and/or set to
a different value depending on the compiler.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7373 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-21 19:00:43 +00:00
37d8f34e16
Correct test descriptions to reflect new DMC and optimizer tests
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7372 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-21 18:55:29 +00:00
f5f4532b40
Added KNL build instructions for Cori. Tidied Cori descriptions
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7371 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-21 16:57:55 +00:00
0c071b1732
Compile fixes for complex types.
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Add multiplication operator for int and std::complex floating point types.
Add < operator to define an ordering for complex types.
Use specialization (and overloading) for the mynorm and myconj.
Add include of config.h in Utils.h so the correct ValueType is defined.
Note that complex wavefunctions still are not supported - it fails due to
assertions at runtime.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7370 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-21 16:36:39 +00:00
aca3047ee2
Two files missed in the previous commit.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7369 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-21 05:37:23 +00:00
490d318f9d
Avoid the constant random seed in LiH_solid_1x1x1_pp tests.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7368 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-21 05:30:44 +00:00
db62146644
add return_system() to VASP input file class
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7366 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-20 23:04:02 +00:00
848bc4cdb5
nexus: addionion flag to force estimator
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7365 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-20 22:51:19 +00:00
c019bf5aff
Remove extra cmake call in cori build instructions
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7364 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-20 03:23:16 +00:00
d5469a3440
Reroute plane wave basis calculation to vector math library to gain performance.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7363 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-20 01:15:28 +00:00
32e3fcaaa7
Move the inclusion of vector math library header files out of the namespace; clean up old zgemm interface in MatrixOperators and use the template one instead.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7362 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-19 18:30:47 +00:00
8bba2fe48b
Also increase error bar on flux estimator on pw tests
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7361 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-19 16:34:12 +00:00
d86c796af2
Increase error bar on pw tests by sqrt(10) to account for lower number of samples
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7360 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-19 16:33:08 +00:00
e5de5fd870
Enable plane wave tests for bccH. Only uses 100 blocks vs 1000 for spline case.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7359 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-18 22:52:18 +00:00
2709342f73
Set 'samples' for LiH_dimer_* tests.
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This should ensure a minimum number of samples is collected for the test run,
even if there are fewer threads running than specified for the test case.
This should fix some failures on Mac. The compiler used does not have OpenMP.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7358 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-17 18:26:16 +00:00
6f791f5048
Move BUILD_AFQMC and BUILD_FCIQMC closer to other build options.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7357 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-16 23:58:25 +00:00
0f1c658eda
Add some CPU timers corresponding to GPU timers.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/timer@7356 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-16 19:44:56 +00:00
b8b840b26b
Set HAVE_MKL if MKL library is found by name.
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7355 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-16 17:19:14 +00:00
62f048569b
Link with 'rt' library with AFQMC.
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Needed for definition of shm_unlink.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7354 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-16 04:57:17 +00:00
99bb3070d7
Disable AFQMC if MKL not found
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7353 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-15 22:13:21 +00:00
f1fdd0a4f2
Fix CUDA timer name to remove '/'
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Replace the '/' values in the timer with a named constant.
Also add a check to complain if that character occurs in a timer name.
Maybe should use some data structure other than concatentating strings,
but it works well enough for now.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/timer@7352 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-15 21:51:47 +00:00
876ed0afbb
Replace WITH_ with BUILD_.
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For the variables BUILD_AFQMC and BUILD_FCIQMC
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7351 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-15 20:37:57 +00:00
895916f10b
Merge recent changes on trunk to AFQMC branch.
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The detection of C++ 11 should be integrated with the existing detection code
from the new optimizer.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7350 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-12-15 20:10:11 +00:00
Mark Dewing