On Wed, Mar 02, 2022, Prathit Chatterjee wrote:
> nstep1 = 0, nstep2 = 0,
>/
>&end
>#
>## 1 GUA H1' 1 GUA H3' 4.6
>&rst
> ixpk = 0, nxpk = 0, iat = 70, 145, r1= 1.30, r2 = 1.80, r3 = 4.60, r4 =
>5.10,
> rk2 = 0.0, rk3 = 0.0, ir6 = 1, ialtd = 0,
>/
>&end
Two initial comments:
First, the "/" symbol ends the namelist, so the "&end" is at best
superfluous, and may be causing problems.
Second, a restraint with rk2 = rk3 = 0. won't do anything.
>Without the latter part (between the two "&end" as specified above), the
>simulation was running fine.
>
>But with the specified additional inclusion, the job is failing with the
>following error message:
>
>At line 1052 of file
>/home/juyong/apps/amber20_src/src/pmemd/src/nmr_calls.F90 (unit = 33, file
>= 'dist1.RST')
>Fortran runtime error: Cannot match namelist object name #
Do some experiments here, changing the details. Given the error message,
try removing the lines with "#" in them. Try including just the second &rst
namelist, making it very simple (until it at least gets read), and then
add material back in to try to get it to break.
....good luck....dac
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Received on Wed Mar 02 2022 - 05:30:02 PST
