diff --git a/src/CalcByCanonicalTPQ.c b/src/CalcByCanonicalTPQ.c index ad8c5a53..53f22bf8 100644 --- a/src/CalcByCanonicalTPQ.c +++ b/src/CalcByCanonicalTPQ.c @@ -158,12 +158,6 @@ int CalcByCanonicalTPQ( delta_tau = 1.0/LargeValue; /*[e] tau*/ StopTimer(3100); - if (childfopenMPI(sdt_phys, "a", &fp) != 0) { - return -1; - } - fprintf(fp, "%.16lf %.16lf %.16lf %.16lf %.16lf %d\n", inv_temp, X->Bind.Phys.energy, X->Bind.Phys.var, - X->Bind.Phys.doublon, X->Bind.Phys.num, step_i); - fclose(fp); // for norm if (childfopenMPI(sdt_norm, "a", &fp) != 0) { return -1; @@ -189,7 +183,14 @@ int CalcByCanonicalTPQ( iret=expec_energy_flct(&(X->Bind)); //v1 <- v0 and v0 = H*v1 StopTimer(3200); if(iret !=0) return -1; - inv_temp = 0; /* (2.0 / Ns) / (LargeValue - X->Bind.Phys.energy / Ns);*/ + //inv_temp = 0; /* (2.0 / Ns) / (LargeValue - X->Bind.Phys.energy / Ns);*/ + if (childfopenMPI(sdt_phys, "a", &fp) != 0) { + return -1; + } + fprintf(fp, "%.16lf %.16lf %.16lf %.16lf %.16lf %d\n", inv_temp, X->Bind.Phys.energy, X->Bind.Phys.var, + X->Bind.Phys.doublon, X->Bind.Phys.num, step_i); + fclose(fp); + StartTimer(3600); // for fluctuations if (childfopenMPI(sdt_flct, "a", &fp) != 0) {