Hi All,
I’m back again after re-install the entire AMBER20/AMBERTools21.
My system is CentOS 7, CUDA kit is 11.1, GPU card is NVIDIA Quadro RTX5000 (*1)
I ran the “make test.cuda.serial”. Reports came back indicating 6 file comparisons failures.
===================================
243 file comparisons passed
6 file comparisons failed (1 of which can be ignored)
0 tests experienced errors
===================================
As David spotted last time, this is a genuine problem as the error is at level of e-01.
The errors are all about the Energy terms. EKtot are similar but EPtot are quite different giving the max. error shown below.
I noticed the differences all come from igb 7 & 8.
So at least for now, I’d better avoid CUDA calculation of MMGBSA with flag igb set to 7 & 8?
As David mentioned last time, I guess classic explicit solvent simulation is not affected, right?
===================================
possible FAILURE: check irest1_ntt0_igb7_ntc2.out.dif
/opt/amber20/test/cuda/gb_ala3
### Maximum absolute error in matching lines = 6.12e+00 at line 132 field 3
### Maximum relative error in matching lines = 4.05e-01 at line 168 field 3
---------------------------------------
possible FAILURE: check irest1_ntt0_igb8_ntc2.out.dif
/opt/amber20/test/cuda/gb_ala3
### Maximum absolute error in matching lines = 4.93e+00 at line 141 field 3
### Maximum relative error in matching lines = 3.07e-01 at line 177 field 3
---------------------------------------
possible FAILURE: check myoglobin_md_igb7.out.dif
/opt/amber20/test/cuda/myoglobin
### Maximum absolute error in matching lines = 7.80e+02 at line 62 field 3
### Maximum relative error in matching lines = 9.64e-01 at line 86 field 3
---------------------------------------
possible FAILURE: check myoglobin_md_igb8.out.dif
/opt/amber20/test/cuda/myoglobin
### Maximum absolute error in matching lines = 6.55e+02 at line 71 field 3
### Maximum relative error in matching lines = 6.51e-01 at line 201 field 4
---------------------------------------
possible FAILURE: check myoglobin_md_igb8_gbsa.out.dif
/opt/amber20/test/cuda/myoglobin
### Maximum absolute error in matching lines = 6.55e+02 at line 113 field 3
### Maximum relative error in matching lines = 9.67e-01 at line 154 field 2
---------------------------------------
possible FAILURE: (ignored) check myoglobin_md_igb8_gbsa3.out.dif
/opt/amber20/test/cuda/myoglobin
### Maximum absolute error in matching lines = 6.55e+02 at line 113 field 3
### Maximum relative error in matching lines = 7.22e-01 at line 152 field 4
===================================
By the way, I tried “make test.cuda.serial.SPFP”, but program told me there is no rule to follow:
make: *** No rule to make target 'test.cuda.serial.SPFP'. Stop.
So I can’t tell if the gbsa calculation comes from SPFP (default) or DPFP…anyway to sort this out?
Thank you a lot!
-Guqin
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Received on Fri May 07 2021 - 02:30:02 PDT
