From b3eaf7e7f416c87dd98a17e7d90336b6bff77011 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 5 Jul 2025 11:57:59 -0400
Subject: [PATCH] cache spcpu and tpcpu values so these thermo keywords can be
 used multiple times

---
 src/thermo.cpp | 18 ++++++++++++++----
 src/thermo.h   |  2 +-
 2 files changed, 15 insertions(+), 5 deletions(-)

diff --git a/src/thermo.cpp b/src/thermo.cpp
index 8604ced41f..9c591e2428 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -1835,9 +1835,13 @@ void Thermo::compute_tpcpu()
   if (firststep == 0) {
     new_cpu = 0.0;
     dvalue = 0.0;
+    // if evaluated on the same step already used cached value
+  } else if (last_time == new_time) {
+    dvalue = last_tpcpu;
+    return;
   } else {
     new_cpu = timer->elapsed(Timer::TOTAL);
-    double cpu_diff = new_cpu - last_tpcpu;
+    double cpu_diff = new_cpu - last_cpu1;
     double time_diff = new_time - last_time;
     if (time_diff > 0.0 && cpu_diff > 0.0)
       dvalue = time_diff / cpu_diff;
@@ -1846,7 +1850,8 @@ void Thermo::compute_tpcpu()
   }
 
   last_time = new_time;
-  last_tpcpu = new_cpu;
+  last_cpu1 = new_cpu;
+  last_tpcpu = dvalue;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1859,9 +1864,13 @@ void Thermo::compute_spcpu()
   if (firststep == 0) {
     new_cpu = 0.0;
     dvalue = 0.0;
+    // if evaluated on the same step already used cached value
+  } else if (last_step == new_step) {
+    dvalue = last_spcpu;
+    return;
   } else {
     new_cpu = timer->elapsed(Timer::TOTAL);
-    double cpu_diff = new_cpu - last_spcpu;
+    double cpu_diff = new_cpu - last_cpu2;
     auto step_diff = double(new_step - last_step);
     if (cpu_diff > 0.0)
       dvalue = step_diff / cpu_diff;
@@ -1869,8 +1878,9 @@ void Thermo::compute_spcpu()
       dvalue = 0.0;
   }
 
+  last_cpu2 = new_cpu;
   last_step = new_step;
-  last_spcpu = new_cpu;
+  last_spcpu = dvalue;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/thermo.h b/src/thermo.h
index 7a8294c445..cfec9a3ec1 100644
--- a/src/thermo.h
+++ b/src/thermo.h
@@ -80,7 +80,7 @@ class Thermo : protected Pointers {
   int flushflag, lineflag;
 
   double last_tpcpu, last_spcpu;
-  double last_time;
+  double last_time, last_cpu1, last_cpu2;
   bigint last_step;
 
   bigint natoms;