Dear QE users, I compiled QE 4.3.1 and run the check.pw.x.j script. I found what seems to me a noticeable difference between the reference results and mine in the test named scf-ncpp. Here is the output:
angelo at angelo-XPS-L501X ~/espresso/tests $ ./check-pw-mod scf-ncpp.in Checking scf-ncpp...discrepancy in total energy detected Reference: -15.839765, You got: -11.827850 discrepancy in pressure detected Reference: -54.09, You got: 526.54 Total wall time (s) spent in this run: 0.17 Reference : 0.13 I get similar results * on my laptop: Intel i7, Linux Mint 10, ifort 12.0.4.191, MKL 10.3 update 2, openmpi 1.4.3, compiled with -D__FFTW3 in DFLAGS to (in my understanding) link against MKL FFTW interface; * again on my laptop with a serial compilation and -D__FFTW to link against QE internal FFTW; * on a Mac with gfortran; * on the QE 4.3.1 pre-built on CINECA's SP6 machine. Is there a problem with the reference results or am I missing something fundamental? Regards, Angelo -- _____________________ Angelo Peronio IOM CNR laboratorio TASC AREA Science Park, edificio MM strada statale 14, km 163.5 34149 Basovizza (TS) Italy laboratory: +39 040 3756452 office: +39 040 3756458 fax: +39 040 226767 e-mail: peronio at tasc.infm.it
