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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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EnergyDensity fails in HEG #4628

Open Paul-St-Young opened 1 year ago

Paul-St-Young commented 1 year ago

Describe the bug When EnergyDensity estimator is requested, the heg_14_gamma example seg. faults.

To Reproduce Steps to reproduce the behavior:

  1. add EnergyDensity estimator (and ion0) to heg_14_gamma VMC example.

  2. run vmc.xml (serial or parallel)

    
<simulation>
<project id="qmc" series="0">
</project>
5 p p p 6 -1 -1 0 0 1.082858193 0.6653279375 0.4358910287 0.2243616172 0.1102948764 1.696171854 1.047722154 0.6275148566 0.3175982878 0.1446706214 100 10 100 5.0 


backtrace shows

Thread 1 "qmcpack" received signal SIGSEGV, Segmentation fault. 0x00000000005acf54 in qmcplusplus::CombinedTraceSample::combine (this=0x0) at /rc/Estimators/TraceManager.h:709 709 std::fill(this->sample.begin(), this->sample.end(), T(0)); (gdb) bt

0 0x00000000005acf54 in qmcplusplus::CombinedTraceSample::combine (this=0x0)

at src/Estimators/TraceManager.h:709

1 0x00000000006d5ee7 in qmcplusplus::EnergyDensityEstimator::evaluate (this=0x174f5b0, P=...)

at src/QMCHamiltonians/EnergyDensityEstimator.cpp:301

2 0x0000000000631d49 in qmcplusplus::QMCHamiltonian::auxHevaluate (this=0x1741f90, P=..., ThisWalker=...)

at src/QMCHamiltonians/QMCHamiltonian.cpp:795

3 0x00000000005ab471 in qmcplusplus::VMCUpdatePbyP::advanceWalker (this=0x1769660, thisWalker=..., recompute=false)

at src/QMCDrivers/VMC/VMCUpdatePbyP.cpp:129

4 0x00000000005a8407 in qmcplusplus::QMCUpdateBase::advanceWalkers (this=0x1769660, it=..., it_end=..., recompute=false)

at src/QMCDrivers/QMCUpdateBase.cpp:351

5 0x000000000055635a in _ZN11qmcplusplus3VMC3runEv._omp_fn.0(void) () at src/QMCDrivers/VMC/VMC.cpp:94

6 0x00007fffef59c812 in GOMP_parallel (fn=0x5560a8 <_ZN11qmcplusplus3VMC3runEv._omp_fn.0(void)>, data=0x7fffffff52f0, num_threads=1, flags=0)

at /dev/shm/nix-build-gcc-10.4.0.drv-0/nixbld1/spack-stage-gcc-10.4.0-ym0r2w4dnzd0fg0pnlipazv3ww9a3j6w/spack-src/libgomp/parallel.c:171

7 0x00000000005542f9 in qmcplusplus::VMC::run (this=0x174e8b0) at src/QMCDrivers/VMC/VMC.cpp:77

8 0x0000000000421616 in qmcplusplus::QMCMain::runQMC (this=0x13ed3e0, cur=0x17228b0, reuse=false)

at src/QMCApp/QMCMain.cpp:634

9 0x0000000000421f7c in qmcplusplus::QMCMain::executeQMCSection (this=0x13ed3e0, cur=0x17228b0, reuse=false)

at src/QMCApp/QMCMain.cpp:699

10 0x000000000041f74b in qmcplusplus::QMCMain::execute (this=0x13ed3e0) at src/QMCApp/QMCMain.cpp:260

11 0x00000000004114e4 in main (argc=2, argv=0x7fffffff6278) at src/QMCApp/qmcapp.cpp:215



**Expected behavior**
no seg. fault

**System:**
 - Intel workstation
Paul-St-Young commented 1 year ago

Without the energy density estimator, TraceManager does run without crashing in parallel. The thing that's crashing #4527 is triggered by write="yes".