Re: [AMBER] Amber18 compiled with GCC/8.3.0 fails some DPFP tests

From: David A Case <>
Date: Sat, 11 Apr 2020 08:03:34 -0400

On Fri, Apr 10, 2020, Cong Liu wrote:
>I recently compiled Amebr18 with GCC/8.3.0 and CUDA/10.1. The compilation
>went through well. However, *amber_cuda_serial *testing indicates 5 "*file
>comparison failure*": DPFP myoglobin_igb7, DPFP myoglobin_igb8, DPFP
>myoglobin_igb8_gbsa, DPFP irest1_ntt0_igb7_ntc2, DPFP irest1_ntt0_igb8_ntc2
>with "IEEE_UNDERFLOW_FLAG IEEE_DENORMAL" floating-point exceptions.

The underflow flag is not worrisome, but you should look at the .dif
files (collected in the logs folder) and see if the discrepancies look
like roundoff errors or something more serious.


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Received on Sat Apr 11 2020 - 05:30:04 PDT
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