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---
> NSTEP = 1 TIME(PS) = 510.051 TEMP(K) = 301.65 PRESS = 0.
> Etot = 3706.9950 EKtot = 14127.5125 EPtot = -10420.5175
81,82c81,82
< 1-4 NB = 545.9440 1-4 EEL = 6666.3920 VDWAALS =
8109.3892
< EELEC = -89881.6441 EHBOND = 0. RESTRAINT = 0.
---
> 1-4 NB = 545.9440 1-4 EEL = 6666.3920 VDWAALS = -727.9808
> EELEC = -19602.4294 EHBOND = 0. RESTRAINT = 0.
84,88c84,88
so it seems that it has not been compiled correctly; here it is
compiled with ftrap=%none - if I on the other hand compile remove
that compiling option the pmemd ends with FPE - division by zero. If I
write the following part out in pairs_calc_vec.i by modifying the
code:
! Do the Coulomb part of the direct sum using erfc spline table:
delr = sqrt(delr2)
write (0,*) delr
delr is set to zero - how to fix this and why should one compile with
ftrap=%none?
Thanks in advance
Best regards
Per
On Mon, Apr 27, 2009 at 1:08 PM, Carlos Simmerling
<carlos.simmerling.gmail.com> wrote:
> please give more info- you said serial, parallel and pmemd, but only give 2
> examples so we don't know where to look for the problem. also give the whole
> section from the energy, not just the totals, so we can see which components
> differ. finally, did all of the test cases pass?
>
> On Mon, Apr 27, 2009 at 7:03 AM, Per Jr. Greisen <pgreisen.gmail.com> wrote:
>
>> Hi all,
>>
>> I have compiled a serial, parallel, and pmemd of amber but I get some
>> strange results when I try to run the test examples it seems that the
>> potential energy is calculated wrongly in the different test cases
>>
>> < NSTEP = 1 TIME(PS) = 5420.002 TEMP(K) = 301.21
>> PRESS = -5.8
>> < Etot = -608.3990 EKtot = 1063.0604 EPtot =
>> -1671.4594
>> ---
>> > NSTEP = 1 TIME(PS) = 5420.002 TEMP(K) = 301.03 PRESS =
>> -961.1
>> > Etot = 1257.0312 EKtot = 1062.3997 EPtot =
>> 194.6315
>> 93,95c93,95
>>
>> Any suggestions on how to fix this? Thanks in advance
>>
>> With kind regards
>>
>> Per
>>
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>> http://lists.ambermd.org/mailman/listinfo/amber
>>
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Received on Wed May 20 2009 - 13:04:27 PDT