Stéphane Téletchéa wrote:
While switching from NVT to NPT, i'm crashing my simulation.
The error message seen is (repeated 10 times, then mdrun aborts):
#####
Step 1 Warning: pressure scaling more than 1%, mu: -1.59647e+20
-1.59647e+20 -1.59647e+20
Correcting invalid box:
old box (3x3):
old box[ 0]={-9.82630e+20, 0.00000e+00, -0.00000e+00}
old box[ 1]={ 0.00000e+00, -8.90833e+20, -0.00000e+00}
old box[ 2]={ 0.00000e+00, 0.00000e+00, -1.12456e+21}
new box (3x3):
new box[ 0]={-9.82630e+20, 0.00000e+00, -0.00000e+00}
new box[ 1]={ 0.00000e+00, -8.90833e+20, -0.00000e+00}
new box[ 2]={ 0.00000e+00, 8.90833e+20, -1.12456e+21}
.....
-------------------------------------------------------
Program mdrun_lam, VERSION 3.3.1
Source code file: ns.c, line: 265
Fatal error:
Box was shifted at least 10 times. Please see log-file.
-------------------------------------------------------
#####
what is the pressure in you nvt runs?
what is it in the npt runs?
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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