diff --git a/src/DataIO_Mdout.cpp b/src/DataIO_Mdout.cpp index 1cb5fd9aa1..1dec5aa163 100644 --- a/src/DataIO_Mdout.cpp +++ b/src/DataIO_Mdout.cpp @@ -178,6 +178,12 @@ int DataIO_Mdout::ReadData(std::string const& fname, strncmp(ptr, " 5. TIMINGS", 14) == 0 )) || (imin == 0 && strncmp(ptr, " A V", 9) == 0)) finalE = true; + // Check for '| TI region 2' to prevent reading duplicate energies + if ( strncmp(ptr, "| TI region 2", 14) == 0 ) { + while (ptr != 0 && !(ptr[0] == ' ' && ptr[1] == '-')) + ptr = buffer.Line(); + if (ptr == 0) return EOF_ERROR(); + } // Record set for energy post-processing if (imin == 5 && strncmp(ptr, "minimizing", 10) == 0) nstep = atoi( ptr + 22 );