[CP2K-user] [CP2K:20016] Output file was overwritten by warnings
ma455...@gmail.com
ma455173220 at gmail.com
Tue Mar 12 00:20:02 UTC 2024
Hi,
I've encountered situations where errors or warnings cause the entire
output file to be overwritten (as attached). I'm curious about the cause of
this and how to prevent it from happening.
Regards,
Hongyang
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JOBID| JOBFS 110619495.gadi-pbs
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1471, 1471) = 1.000000000000114
The deviation from the expected value 1 is 1.141E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1471, 1471) = 1.000000000000129
The deviation from the expected value 1 is 1.288E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1905, 1905) = 1.000000000000106
The deviation from the expected value 1 is 1.059E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1687, 1687) = 1.000000000000107
The deviation from the expected value 1 is 1.070E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1481, 1481) = 1.000000000000108
The deviation from the expected value 1 is 1.079E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1432, 1432) = 1.000000000000115
The deviation from the expected value 1 is 1.146E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (2017, 2017) = 1.000000000000105
The deviation from the expected value 1 is 1.048E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1971, 1971) = 1.000000000000101
The deviation from the expected value 1 is 1.006E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1718, 1718) = 1.000000000000106
The deviation from the expected value 1 is 1.059E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (2132, 2132) = 1.000000000000114
The deviation from the expected value 1 is 1.141E-13
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1557, 1557) = 1.000000000000100
The deviation from the expected value 1 is 1.001E-13
*** WARNING in fm/cp_fm_diag.F:337 :: Check of matrix diagonalization ***
*** failed in routine check_diag ***
1 Broy./Diag. 0.20E+00 35.8 0.06576023 -2903.1684802823 -2.90E+03
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1554, 1554) = 1.000000000000104
The deviation from the expected value 1 is 1.044E-13
*** WARNING in fm/cp_fm_diag.F:337 :: Check of matrix diagonalization ***
*** failed in routine check_diag ***
The eigenvectors returned by ELPA are not orthonormal
Matrix element (1555, 1555) = 1.000000000000122
The deviation from the expected value 1 is 1.217E-13
*** WARNING in fm/cp_fm_diag.F:337 :: Check of matrix diagonalization ***
*** failed in routine check_diag ***
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