Dear all,
I run a NPT equilibration (1 ns - 1000 steps) and then I drew pressure graph
using g_energy.
I've tried to run the following command
g_analyze -f pressure.xvg -av average.xvg -ee errest.xvg
****************G_ANALYZE PRESSURE*******************
But I get the following output
Read 1 sets of 5001 points, dt = 0.2
std. dev. relative deviation of
standard --------- cumulants from those of
set average deviation sqrt(n-1) a Gaussian distribition
cum. 3 cum. 4
SS1 7.234428e-01 1.087484e+02 1.537935e+00 -0.021 0.049
Data set 1 has strange time correlations:
the std. error using single points is larger than that of blocks of 2 points
The error estimate might be inaccurate, check the fit
a fitted parameter is negative
invalid fit: e.e. 0.627815 a 1.14495 tau1 0.1214 tau2 0.843945
Will fix tau2 at the total time: 1000
Set 1: err.est. 24.0042 a 0.975634 tau1 1.56619e-05 tau2 1000
******************************************************
Then I run g_energy to get Box_X and Box_Y values and I run the following:
g_analyze -f box_x.xvg -av average.xvg -ee errest.xvg
Here is the output
****************G_ANALYZE BOX_X*******************
Read 1 sets of 5001 points, dt = 0.2
std. dev. relative deviation of
standard --------- cumulants from those of
set average deviation sqrt(n-1) a Gaussian distribition
cum. 3 cum. 4
SS1 1.363121e+01 3.707014e-02 5.242510e-04 0.031 -0.354
a fitted parameter is negative
invalid fit: e.e. -nan a 0.0250074 tau1 0.501456 tau2 -960816
Will fix tau2 at the total time: 1000
a fitted parameter is negative
invalid fit: e.e. 0.0665633 a -3.59838 tau1 829.806 tau2 1000
Will use a single exponential fit for set 1
Set 1: err.est. 0.0969565 a 1 tau1 3421.07 tau2 0
******************************************************
How can I fix these errors? Could you give me any suggestion?
Thank in advance
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