From d6044e422fadc338f33bb4111e4f18f00f7c7a37 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 9 May 2017 10:39:19 +0200 Subject: [PATCH] clean fix revert to previous vestion --- source/wham/src-M/wham_calc1.F | 81 ++++++++++++++-------------------------- 1 file changed, 27 insertions(+), 54 deletions(-) diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F index bf493eb..dd76035 100644 --- a/source/wham/src-M/wham_calc1.F +++ b/source/wham/src-M/wham_calc1.F @@ -1201,33 +1201,6 @@ C & +ftprim(6)*evdw_t endif #endif -#ifdef MPI - do ib=1,nT_h(iparm) - potEmin=potEmin_all(ib,iparm) - expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) - hfin_p(ind,ib)=hfin_p(ind,ib)+ - & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) - if (rmsrgymap) then - indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy) - indrms=dint((q(nQ+1,t)-rmsmin)/deltrms) - hrmsrgy_p(indrgy,indrms,ib)= - & hrmsrgy_p(indrgy,indrms,ib)+expfac - endif - enddo -#else - do ib=1,nT_h(iparm) - potEmin=potEmin_all(ib,iparm) - expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) - hfin(ind,ib)=hfin(ind,ib)+ - & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) - if (rmsrgymap) then - indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy) - indrms=dint((q(nQ+1,t)-rmsmin)/deltrms) - hrmsrgy(indrgy,indrms,ib)= - & hrmsrgy(indrgy,indrms,ib)+expfac - endif - enddo -#endif weight=dexp(-betaT*(etot-potEmin)+entfac(t)) #ifdef DEBUG @@ -1265,33 +1238,33 @@ C & +ftprim(6)*evdw_t if (indE.gt.upindE_p) upindE_p=indE histE_p(indE)=histE_p(indE)+dexp(-entfac(t)) endif -!#ifdef MPI -! do ib=1,nT_h(iparm) -! potEmin=potEmin_all(ib,iparm) -! expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) -! hfin_p(ind,ib)=hfin_p(ind,ib)+ -! & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) -! if (rmsrgymap) then -! indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy) -! indrms=dint((q(nQ+1,t)-rmsmin)/deltrms) -! hrmsrgy_p(indrgy,indrms,ib)= -! & hrmsrgy_p(indrgy,indrms,ib)+expfac -! endif -! enddo -!#else -! do ib=1,nT_h(iparm) -! potEmin=potEmin_all(ib,iparm) -! expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) -! hfin(ind,ib)=hfin(ind,ib)+ -! & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) -! if (rmsrgymap) then -! indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy) -! indrms=dint((q(nQ+1,t)-rmsmin)/deltrms) -! hrmsrgy(indrgy,indrms,ib)= -! & hrmsrgy(indrgy,indrms,ib)+expfac -! endif -! enddo -!#endif +#ifdef MPI + do ib=1,nT_h(iparm) + potEmin=potEmin_all(ib,iparm) + expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) + hfin_p(ind,ib)=hfin_p(ind,ib)+ + & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) + if (rmsrgymap) then + indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy) + indrms=dint((q(nQ+1,t)-rmsmin)/deltrms) + hrmsrgy_p(indrgy,indrms,ib)= + & hrmsrgy_p(indrgy,indrms,ib)+expfac + endif + enddo +#else + do ib=1,nT_h(iparm) + potEmin=potEmin_all(ib,iparm) + expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) + hfin(ind,ib)=hfin(ind,ib)+ + & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t)) + if (rmsrgymap) then + indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy) + indrms=dint((q(nQ+1,t)-rmsmin)/deltrms) + hrmsrgy(indrgy,indrms,ib)= + & hrmsrgy(indrgy,indrms,ib)+expfac + endif + enddo +#endif enddo ! t do ib=1,nT_h(iparm) if (histout) call MPI_Reduce(hfin_p(0,ib),hfin(0,ib),nbin, -- 1.7.9.5