Candidate_v1.6.1
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Last change
on this file was fbf005, checked in by Frederik Heber <heber@…>, 8 years ago |
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HUGE: Extracted libmolecuilder_mpqc that is now linked to poolworker.
- This stops the problems with MemDebug and mpqc when linking against
libLinearAlgebra in debug mode: static global variables in libLinAlg are
allocated using MemDebug (prefixed with a checksum) but are deallocated
using normal libc's free() on exit. This causes an invalid free() as the
ptr given to free points inside the block and not at its start.
The problem comes from mpqc's use of own new and delete implementation. I'm
guessing its reference counting is the culprit. Hence, we need to separate
these two compilations from another in different units/libraries.
Therefore, we have split off libmolecuilder_mpqc, .._mpqc_extract and
additionally place the MPQCJob::Work() implementation inside
libMolecuilderJobs_Work.
- libmolecuilder_mpqc contains all MPQC's code in mpqc.cc (and linked
libraries) that is not the main() function.
- libmolecuilder_mpqc_extract contains functions that extract results such
as energies, forces, charge grids from the obtained mpqc solution. These
were added by myself to the mpqc code before.
- molecuilder_mpqc is then linked against a NoOp .._extract library version.
Thereby, it does not use any of the Molecuilder or related libraries and
does not come in contact with MemDebug.
- molecuilder_poolworker however is linked with the full .._extract library
and hence performs these extractions.
- poolworker now executes MPQCJob, MPQCCommandJob, and VMGJob and therefore
needs to enforce binding to all of them.
- TESTS: renamed molecuilder_mpqc.in to molecuilder_poolworker.in.
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Property mode
set to
100644
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File size:
335 bytes
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| 1 | #ifndef _mpqc_extract_h
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| 2 | #define _mpqc_extract_h
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| 3 |
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| 4 | #ifdef HAVE_CONFIG_H
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| 5 | #include <scconfig.h>
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| 6 | #endif
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| 7 |
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| 8 | #include <chemistry/molecule/energy.h>
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| 9 | #include <util/group/pregtime.h>
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| 10 |
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| 11 | void extractResults(
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| 12 | sc::Ref<sc::MolecularEnergy> &mole,
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| 13 | void *_data);
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| 14 |
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| 15 | void extractTimings(
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| 16 | sc::Ref<sc::RegionTimer> &tim,
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| 17 | void *_data);
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| 18 |
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| 19 | #endif
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