X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;h=7ab3dc92d979eadfec8a148d4757fa21fe3a6ab8;hp=45e671fe9439796e9554c542137ffe4f8ce775b4;hb=785f05e0c0ddb57428dc71b0a3f7798673799871;hpb=db67150db2d78312a1a98d45d46bda887c8f668d

diff --git a/sic.c b/sic.c
index 45e671f..7ab3dc9 100644
--- a/sic.c
+++ b/sic.c
@@ -12,6 +12,14 @@
 #include "posic.h"
 
 int main(int argc,char **argv) {
+
+	/* check argv */
+	if(argc!=2) {
+		printf("[sic] error: arg1 (vis/log/save location) ");
+		printf("must be given!\n");
+		return -1;
+	}
+
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -24,7 +32,7 @@ int main(int argc,char **argv) {
 	double tau;
 
 	/* testing location & velocity vector */
-	t_3dvec r,v;
+	//t_3dvec r,v;
 
 	/* values */
 	tau=1.0e-15;	/* delta t = 1 fs */
@@ -129,8 +137,8 @@ int main(int argc,char **argv) {
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
-	set_temperature(&md,273.0+1410.0);
-	//set_temperature(&md,273.0+450.0);
+	//set_temperature(&md,273.0+1410.0);
+	set_temperature(&md,273.0+450.0);
 	//set_temperature(&md,273.0);
 	//set_temperature(&md,1.0);
 	//set_temperature(&md,0.0);
@@ -150,11 +158,11 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100001,1.0);
+	moldyn_add_schedule(&md,30001,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log_dir(&md,"saves/si_melting_point");
+	moldyn_set_log_dir(&md,argv[1]);
 	moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
 	moldyn_set_log(&md,VISUAL_STEP,200);