<div dir="ltr"><span style="font-size:10.9091px">Hello All,</span><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px">I have recently compiled QE 6.1 and 5.4 with GCC 4.8.5, OpenMPI 2.0.2, and MKL 2017, but I am having some failing tests when run in parallel (they are okay when run serially). The problem persists if I remove MKL, try GCC 5.4.0, or Intel + IntelMPI (2017). </div><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px">Here is the output from `make run-custom-test-parallel testdir=pw_langevin`:</div><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px"><div>Using executable: /ihome/crc/build/<wbr>quantumespresso/qe-gcc-<wbr>openmpi-6.1/test-suite/..//<wbr>test-suite/run-pw.sh.</div><div>Test id: 110517.</div><div>Benchmark: 6.1.</div><div><br></div><div>pw_langevin - <a href="http://langevin.in/" target="_blank">langevin.in</a>: **FAILED**.</div><div>el1</div><div> ERROR: absolute error 5.21e-02 greater than 1.00e-02. (Test: 0.7628. Benchmark: 0.8149.)</div><div>el1</div><div> ERROR: absolute error 1.04e-02 greater than 1.00e-02. (Test: 0.7855. Benchmark: 0.7959.)</div><div>el1</div><div> ERROR: absolute error 2.95e-02 greater than 1.00e-02. (Test: 0.7629. Benchmark: 0.7924.)</div><div>el1</div><div> ERROR: absolute error 8.92e-02 greater than 1.00e-02. (Test: 0.7354. Benchmark: 0.6462.)</div><div>el1</div><div> ERROR: absolute error 3.95e-02 greater than 1.00e-02. (Test: 0.7338. Benchmark: 0.6943.)</div><div>el1</div><div> ERROR: absolute error 5.16e-02 greater than 1.00e-02. (Test: 0.7795. Benchmark: 0.7279.)</div><div>el1</div><div> ERROR: absolute error 3.84e-01 greater than 1.00e-02. (Test: 0.7775. Benchmark: 0.3932.)</div><div>el1</div><div> ERROR: absolute error 3.56e-01 greater than 1.00e-02. (Test: 0.7699. Benchmark: 0.4142.)</div><div>el1</div><div> ERROR: absolute error 3.93e-02 greater than 1.00e-02. (Test: 0.7495. Benchmark: 0.7888.)</div><div>e1</div><div> ERROR: absolute error 7.13e-04 greater than 1.00e-06. (Test: -2.414157. Benchmark: -2.413444.)</div><div>eh1</div><div> ERROR: absolute error 1.72e-01 greater than 1.00e-02. (Test: -10.6793. Benchmark: -10.507.)</div><div>eh1</div><div> ERROR: absolute error 3.52e-02 greater than 1.00e-02. (Test: -10.604. Benchmark: -10.5688.)</div><div>eh1</div><div> ERROR: absolute error 9.85e-02 greater than 1.00e-02. (Test: -10.6789. Benchmark: -10.5804.)</div><div>eh1</div><div> ERROR: absolute error 3.14e-01 greater than 1.00e-02. (Test: -10.7728. Benchmark: -11.0869.)</div><div>eh1</div><div> ERROR: absolute error 3.84e-01 greater than 1.00e-02. (Test: -10.7792. Benchmark: -10.3947.)</div><div>eh1</div><div> ERROR: absolute error 1.72e-01 greater than 1.00e-02. (Test: -10.6241. Benchmark: -10.7964.)</div><div>eh1</div><div> ERROR: absolute error 4.06e-01 greater than 1.00e-02. (Test: -10.6304. Benchmark: -10.2247.)</div><div>eh1</div><div> ERROR: absolute error 4.19e-01 greater than 1.00e-02. (Test: -10.6557. Benchmark: -10.2366.)</div><div>eh1</div><div> ERROR: absolute error 2.73e-01 greater than 1.00e-02. (Test: -10.7245. Benchmark: -10.4515.)</div><div><br></div><div>pw_langevin - <a href="http://langevin_smc.in/" target="_blank">langevin_smc.in</a>: **FAILED**.</div><div>el1</div><div> ERROR: absolute error 5.21e-02 greater than 1.00e-02. (Test: 0.7628. Benchmark: 0.8149.)</div><div>el1</div><div> ERROR: absolute error 2.81e-02 greater than 1.00e-02. (Test: 0.6296. Benchmark: 0.6577.)</div><div>el1</div><div> ERROR: absolute error 5.01e-02 greater than 1.00e-02. (Test: 0.8071. Benchmark: 0.757.)</div><div>el1</div><div> ERROR: absolute error 1.89e-01 greater than 1.00e-02. (Test: 0.6871. Benchmark: 0.4977.)</div><div>el1</div><div> ERROR: absolute error 1.45e-01 greater than 1.00e-02. (Test: 0.7734. Benchmark: 0.6287.)</div><div>el1</div><div> ERROR: absolute error 1.96e-02 greater than 1.00e-02. (Test: 0.762. Benchmark: 0.7816.)</div><div>el1</div><div> ERROR: absolute error 5.69e-02 greater than 1.00e-02. (Test: 0.7798. Benchmark: 0.7229.)</div><div>el1</div><div> ERROR: absolute error 1.45e-01 greater than 1.00e-02. (Test: 0.6516. Benchmark: 0.7962.)</div><div>el1</div><div> ERROR: absolute error 3.92e-02 greater than 1.00e-02. (Test: 0.7488. Benchmark: 0.788.)</div><div>e1</div><div> ERROR: absolute error 6.76e-04 greater than 1.00e-06. (Test: -2.414139. Benchmark: -2.414815.)</div><div>eh1</div><div> ERROR: absolute error 1.72e-01 greater than 1.00e-02. (Test: -10.6793. Benchmark: -10.507.)</div><div>eh1</div><div> ERROR: absolute error 1.58e-02 greater than 1.00e-02. (Test: -10.3584. Benchmark: -10.3742.)</div><div>eh1</div><div> ERROR: absolute error 1.66e-01 greater than 1.00e-02. (Test: -10.5316. Benchmark: -10.6974.)</div><div>eh1</div><div> ERROR: absolute error 6.57e-01 greater than 1.00e-02. (Test: -10.9399. Benchmark: -10.2825.)</div><div>eh1</div><div> ERROR: absolute error 2.87e-01 greater than 1.00e-02. (Test: -10.6448. Benchmark: -10.3576.)</div><div>eh1</div><div> ERROR: absolute error 6.69e-02 greater than 1.00e-02. (Test: -10.6823. Benchmark: -10.6154.)</div><div>eh1</div><div> ERROR: absolute error 1.93e-01 greater than 1.00e-02. (Test: -10.6229. Benchmark: -10.8154.)</div><div>eh1</div><div> ERROR: absolute error 1.98e-01 greater than 1.00e-02. (Test: -10.371. Benchmark: -10.5688.)</div><div>eh1</div><div> ERROR: absolute error 1.30e-01 greater than 1.00e-02. (Test: -10.725. Benchmark: -10.595.)</div><div><br></div><div>All done. ERROR: only 0 out of 2 tests passed.</div><div>Failed tests in:</div><div><span class="gmail-m_1876085490617938048gmail-Apple-tab-span" style="white-space:pre-wrap"> </span>/ihome/crc/build/<wbr>quantumespresso/qe-gcc-<wbr>openmpi-6.1/test-suite/pw_<wbr>langevin/</div></div><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px">and `make run-custom-test-serial testdir=pw_langevin`</div><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px"><div>Using executable: /ihome/crc/build/<wbr>quantumespresso/qe-gcc-<wbr>openmpi-6.1/test-suite/..//<wbr>test-suite/run-pw.sh.</div><div>Test id: 110517-1.</div><div>Benchmark: 6.1.</div><div><br></div><div>pw_langevin - <a href="http://langevin.in/" target="_blank">langevin.in</a>: Passed.</div><div><br></div><div>pw_langevin - <a href="http://langevin_smc.in/" target="_blank">langevin_smc.in</a>: Passed.</div><div><br></div><div>All done. 2 out of 2 tests passed.</div></div><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px">Is this expected? Any suggestions? There are about 30 failing tests total. They are all "very close" to the correct answer, but not the correct answer.</div><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px">Thanks,</div><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px">Barry</div><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px">P.S.</div><div style="font-size:10.9091px"><br></div><div style="font-size:10.9091px">I have never run QE in my academic career. I am installing it at our center for another user and I don't want to release a code with failing tests.</div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font face="courier new, monospace">Barry E Moore II, PhD<br>E-mail: <a href="mailto:bmooreii@pitt.edu" target="_blank">bmooreii@pitt.edu</a><br><br>Assistant Research Professor<br>Center for Simulation and Modeling<br>University of Pittsburgh<br>Pittsburgh, PA 15260</font><b><br></b></div></div></div></div></div></div>
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