X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FMD_A-MTS.F;h=ffafe1db73c17617401b4c075c3548712bd038ee;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=95f174d8d86af074fe10642386178d3ab8adaf23;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/unres/src_MD/MD_A-MTS.F b/source/unres/src_MD/MD_A-MTS.F index 95f174d..ffafe1d 100644 --- a/source/unres/src_MD/MD_A-MTS.F +++ b/source/unres/src_MD/MD_A-MTS.F @@ -2076,8 +2076,8 @@ c write (iout,*) "RANDOM_VEL dimen",dimen lowb=-5*sigv highb=5*sigv d_t_work_new(ii)=anorm_distr(xv,sigv,lowb,highb) -c write (iout,*) "i",i," ii",ii," geigen",geigen(i), -c & " d_t_work_new",d_t_work_new(ii) + write (iout,*) "i",i," ii",ii," geigen",geigen(i), + & " d_t_work_new",d_t_work_new(ii) enddo enddo call flush(iout) @@ -2101,8 +2101,8 @@ c Transform velocities to UNRES coordinate space d_t_work(ind)=d_t_work(ind) & +Gvec(i,j)*d_t_work_new((j-1)*3+k+1) enddo -c write (iout,*) "i",i," ind",ind," d_t_work",d_t_work(ind) -c call flush(iout) + write (iout,*) "i",i," ind",ind," d_t_work",d_t_work(ind) + call flush(iout) enddo enddo c Transfer to the d_t vector @@ -2128,10 +2128,10 @@ c call flush(iout) enddo endif enddo -c call kinetic(EK) -c write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature", -c & 2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1 -c call flush(iout) + call kinetic(EK) + write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature", + & 2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1 + call flush(iout) return end #ifndef LANG0