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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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Unreasonably large difference between Ewald and MPC #3014

Open ichibha opened 3 years ago

ichibha commented 3 years ago

Describe the bug %6 difference was observed between ElecElec and MPC:

ElecElec value is 62.106388 +/- 0.010347
and MPC value is 66.049150 +/- 0.010230.

The difference is incomparative with the kinetic energy correction: 

KEcorr value is 0.004562 +/- 0.000003

Expected behavior The order of (MPC-ElecElec) is comparable with KEcorr.

To Reproduce and System: Go to qmc directory in the attached archive file and perform qmca commands:

qmca -e 200 -a -q ee  *s003.scalar.dat
qmca -e 200 -a -q mpc *s003.scalar.dat
qmca -e 200 -a -q kc  *s003.scalar.dat

The QMC run was performed on Summit in ORNL. The job submission script is qmc.bsub.in. The binary was compiled by Ye Luo for GPU. I am not sure how the binary was compiled. The binary version is 

Last git commit: 0deb911fe962748e1052decb89cd866ca9b6de25-dirty
Last git commit date: Tue Aug 25 16:31:23 2020 -0500
Last git commit subject: Update bora nightly test script.

send.zip

jtkrogel commented 3 years ago

Difference should not be this large. This behavior was recently seen in another quasi-2D system.