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testing
author
hackbard
<hackbard>
Thu, 30 Nov 2006 08:43:32 +0000
(08:43 +0000)
committer
hackbard
<hackbard>
Thu, 30 Nov 2006 08:43:32 +0000
(08:43 +0000)
moldyn.c
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sic.c
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diff --git
a/moldyn.c
b/moldyn.c
index
515a273
..
de7bbbf
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-758,6
+758,7
@@
int potential_force_calc(t_moldyn *moldyn) {
moldyn->energy=0.0;
for(i=0;i<count;i++) {
moldyn->energy=0.0;
for(i=0;i<count;i++) {
+printf("BAR %d %d\n",i,count);
/* reset force */
v3_zero(&(atom[i].f));
/* reset force */
v3_zero(&(atom[i].f));
diff --git
a/sic.c
b/sic.c
index
95adb8a
..
649d1e9
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-92,12
+92,12
@@
int main(int argc,char **argv) {
/* create the simulation schedule */
printf("[sic] adding schedule\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,100
00
,1.0e-15);
+ moldyn_add_schedule(&md,100,1.0e-15);
/* activate logging */
printf("[sic] activate logging\n");
/* activate logging */
printf("[sic] activate logging\n");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1
00
);
- moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1
00
);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
+ moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
/*
* let's do the actual md algorithm now
/*
* let's do the actual md algorithm now