To all: I have successfully compiled Quantum Espresso 4.2 with the GCC v4.5 (April 2010) on Mac 10.6.3 (64-bit kernel enabled). I have also installed 4.1 with ifort 9.0 on a red-had linux cluster. After completing the installation, I ran the benchmarks included in the 'test' folder of the distributions but saw many discrepancies. Perhaps the most disturbing were those involving simple SCF calculations such as: > Checking atom-pbe...discrepancy in pressure detected > Reference: -14.44, You got: -14.43 and > Checking atom-sigmapbe...discrepancy in pressure detected > Reference: -15.02, You got: -15.03 Also, large errors were reported for > Checking lda+U_gamma...discrepancy in number of scf iterations detected > Reference: 46, You got: 40 > discrepancy in force detected > Reference: 0.4682, You got: 0.4690 > discrepancy in pressure detected > Reference: 549.51, You got: 551.15
It seems that these discrepancies are due to more than numerical error. Is this a common problem? Is this related to the fact that the reference values are from v4.1a? Detailed error reports and my configuration file can be found at: https://sites.google.com/a/ncsu.edu/cjobrien/tutorials-and-guides/quantum-espresso-install-errors Thanks in advance. =================================================================== Christopher J. O'Brien Ph.D. Candidate Computational Materials Group Department of Materials Science & Engineering North Carolina State University ___________________________________________________________________ Please send all documents in PDF, HTML, RTF, DVI, PS or plain text. For Word documents: Please use the 'Save as PDF' option before sending. ===================================================================
