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<div style="color: rgb(0, 0, 0); font-family: 微软雅黑; font-size: 14px; line-height: 1.5;">Dear developers,<br><br></div><div style="color: rgb(0, 0, 0); font-family: 微软雅黑; font-size: 14px; line-height: 1.5;"> I just run the test-suite to see if my QE is ok.<br> The cp passed all test.<br> but the pw met some problem.</div><div><ol><li><span style="line-height: 1.5;">for serial execution<br><br>I got 177 out of 181 tests passed (2 unknown). and I notice that error in one fail is significant.<br><br></span><span style="line-height: 21px;">pw_pawatom - paw-vcbfgs.in: **FAILED**.<br></span><span style="line-height: 21px;">Different sets of data extracted from benchmark and test.<br></span><span style="line-height: 21px;"> More data in benchmark than in test: ef1.<br></span><span style="line-height: 21px;">p1<br></span><span style="line-height: 21px;"> ERROR: absolute error 2.20e-01 greater than 1.00e-01. (Test: -0.52. Benchmark: -0.3.)<br></span><span style="line-height: 21px;">e1<br></span><span style="line-height: 21px;"> ERROR: absolute error 4.00e-05 greater than 1.00e-06. (Test: -328.23191. Benchmark: -328.23187.)<br></span><span style="line-height: 21px;">n1<br></span><span style="line-height: 21px;"> ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 4.0. Benchmark: 6.0.)<br><br>especially -0.52 vs -0.3 and 4.0 vs 6.0, is such significant error OK?<br></span><li>for parallel execution<br><br>it is much worse. I got only 127 out of 181 tests passed (2 unknown)<br><br>there are also some significant fails, like <br>pw_atom - atom-pbe.in: **FAILED**.<br>n1<br> ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 5.0. Benchmark: 7.0.)<br>pw_atom - atom-sigmapbe.in: **FAILED**.<br>n1<br> ERROR: absolute error 4.00e+00 greater than 1.50e+00. (Test: 15.0. Benchmark: 11.0.)<br><br>and many more. The full version see here <a href="https://pastebin.com/3TYFjebG" _src="https://pastebin.com/3TYFjebG">https://pastebin.com/3TYFjebG</a><br><br>again, I am wondering are these significant error ok?</li></li></ol><div><span style="line-height: 21px;"><br></span></div></div><div><span style="line-height: 21px;">I compiled QE6.1 with intel parallel studio 2017u2, and use following configuration</span></div><div><span style="line-height: 21px;"><br></span></div><div><span style="line-height: 21px;">mklopt="-mkl=sequential" && flagopt="-O3 -xHost -traceback -g" && ./configure dir=none MPIF90=mpiifort --with-scalapack=intel SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" BLAS_LIBS="$mklopt" LAPACK_LIBS="$mklopt" FFT_LIBS="$mklopt" FFLAGS="$flagopt" CFLAGS="$flagopt"</span></div><div><span style="line-height: 21px;"><br></span></div><div><span style="line-height: 21px;"><br></span></div><div><span style="line-height: 21px;">best regards</span></div><div id="ntes-pcmail-signature" style="color: rgb(0, 0, 0); font-family: 微软雅黑; font-size: 14px; line-height: 1.5;"><font style="padding: 0; margin:0;"> </font>
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