Testing the compiled code

[mretegan]

I am using the runtests.csh script to test the compiled code on our cluster. For some of the tests, I get a rather larger deviation from the reference. Before I dig deeper into the issue, would it be possible to confirm that references are correct? For example in the case of the EXAFS/SF6 example (which has a very large deviation), and I see that there was a commit ba2b82a that changed some of the input parameters.

Below is the summary of running the test:

SUMMARY OF TEST RESULTS:
========================

Test                        Started            Finished  Crash   Avg.Deviation   Max.Deviation
----------------------------------------------------------------------------------------------
COMPTON/Cu/                 11/15/21 10:45:16  10:45:49   No      0.002%          0.00%
DANES/BN/                   11/15/21 10:46:21  10:47:21   No      0.001%          0.02%
DANES/Cu/                   11/15/21 10:47:22  10:47:51   No      0.020%          0.04%
DANES/GeCl_4/               11/15/21 10:47:53  10:48:11   No      0.069%          0.30%
DEBYE/EM/Cu/                11/15/21 10:48:14  10:49:43   No      2.056%         21.50%
DEBYE/EM/Zn_Tetraimidazole/ 11/15/21 10:49:52  10:50:12   No      0.994%          5.07%
DEBYE/RM/Cu/                11/15/21 10:50:19  10:51:45   No      2.180%         21.87%
DEBYE/RM/Zn_Tetraimidazole/ 11/15/21 10:51:55  10:52:11   No      0.590%          5.46%
ELNES/Cu/                   11/15/21 10:52:24  10:54:35   No      0.018%          0.04%
EXAFS/Cu/                   11/15/21 10:54:37  10:54:55   No      0.887%          8.52%
EXAFS/Cu_SCF/               11/15/21 10:55:08  10:55:58   No      0.001%          0.01%
EXAFS/GeCl_4/               11/15/21 10:56:09  10:56:27   No      0.528%          3.26%
EXAFS/SF6/                  11/15/21 10:56:39  10:56:56   No     11.441%        244.89%
EXAFS/YBCO/                 11/15/21 10:57:09  10:57:27   No      0.000%          0.00%
EXELFS/Cu/                  11/15/21 10:57:33  10:59:03   No      0.027%          0.21%
FPRIME/GeCl4/               11/15/21 10:59:10  10:59:29   No      1.846%         17.26%
HUBBARD/CeO2/               11/15/21 10:59:32  12:33:44   No     64.443%       1623.82%
HUBBARD/NiO/                11/15/21 12:33:46  12:34:36   No     29.448%        233.86%
KSPACE/Cr2GeC/              11/15/21 12:34:38  12:44:15   No      6.997%         29.28%
KSPACE/Graphite/            11/15/21 12:44:18  12:48:14   No      1.179%          3.37%
MPSE/Cu/                    11/15/21 12:48:17  12:49:20   No      0.147%          1.34%
MPSE/Cu_OPCONS/             11/15/21 12:49:23  12:52:25   No      0.002%          0.01%
NRIXS/GeCl_4/               11/15/21 12:52:27  12:52:46   No      0.421%          1.33%
NRIXS/MgB2/                 11/15/21 12:52:49  12:53:33   No      1.855%          5.65%
XANES/BN/                   11/15/21 12:53:36  12:54:40   No      0.000%          0.00%
XANES/Cu/                   11/15/21 12:54:42  12:55:10   No      0.120%          1.14%
XANES/GeCl_4/               11/15/21 12:55:13  12:55:31   No      0.184%          0.78%
XES/BN/                     11/15/21 12:55:34  12:56:40   No      0.000%          0.00%
XES/Cu/                     11/15/21 12:56:47  12:57:15   No      0.219%          0.81%
XES/GeCl_4/                 11/15/21 12:57:18  12:57:35   No      0.289%          0.68%
XMCD/Gd_L1/                 11/15/21 12:57:38  12:58:07   No    123.217%        759.12%
XMCD/MnF2_SPXAS/            11/15/21 12:58:10  12:58:30   No   1121.986%      52139.89%
XNCD/LiIO3/                 11/15/21 12:58:33  12:59:13   No      0.000%          0.00%