Task 38615620

Name p38_2_A27_A31_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND1436_0
Workunit 31567918
Created 17 Apr 2026, 16:53:04 UTC
Sent 17 Apr 2026, 17:29:01 UTC
Report deadline 22 Apr 2026, 17:29:01 UTC
Received 18 Apr 2026, 19:06:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609605
Run time 8 hours 10 min 51 sec
CPU time 8 hours 10 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,683.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.10 MB
Peak swap size 5.31 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:51:25 (1956): wrapper (7.9.26016): starting
05:51:25 (1956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
05:51:26 (1956): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:51:26 (1956): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'D:\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'D:\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
14:05:39 (1956): C:/Windows/system32/cmd.exe exited; CPU time 29451.437500
14:05:39 (1956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 633976111 bytes.
Dumping objects ->
{3835519} normal block at 0x000001A9D7B951E0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835508} normal block at 0x000001A9D99775D0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835497} normal block at 0x000001A9D9977750, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835486} normal block at 0x000001A9D99779F0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835475} normal block at 0x000001A9D9977C30, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835444} normal block at 0x000001A9D7B95250, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x000001A9D7B8E240, 8 bytes long.
 Data: <  	&#216;&#169;   > 00 00 09 D8 A9 01 00 00 
{3833961} normal block at 0x000001A9D7B8DED0, 8 bytes long.
 Data: <P&#220;&#183;&#215;&#169;   > 50 DC B7 D7 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A9D7B81A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A9D7B82380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001A9D7B96B50, 16 bytes long.
 Data: < o&#185;&#215;&#169;           > 88 6F B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A9D7B961F0, 16 bytes long.
 Data: <`o&#185;&#215;&#169;           > 60 6F B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A9D7B90140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001A9D7B96A10, 16 bytes long.
 Data: <8o&#185;&#215;&#169;           > 38 6F B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A9D7B96150, 16 bytes long.
 Data: < o&#185;&#215;&#169;           > 10 6F B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A9D7B96880, 16 bytes long.
 Data: <&#232;n&#185;&#215;&#169;           > E8 6E B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A9D7B96240, 16 bytes long.
 Data: <&#192;n&#185;&#215;&#169;           > C0 6E B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A9D7B956B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001A9D7B96650, 16 bytes long.
 Data: <&#184;&#247;&#183;&#215;&#169;           > B8 F7 B7 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A9D7B8FEA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001A9D7B960B0, 16 bytes long.
 Data: < &#247;&#183;&#215;&#169;           > 90 F7 B7 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A9D7B95F20, 16 bytes long.
 Data: <h&#247;&#183;&#215;&#169;           > 68 F7 B7 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A9D7B95FC0, 16 bytes long.
 Data: <@&#247;&#183;&#215;&#169;           > 40 F7 B7 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A9D7B96A60, 16 bytes long.
 Data: < &#247;&#183;&#215;&#169;           > 18 F7 B7 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A9D7B95ED0, 16 bytes long.
 Data: <&#240;&#246;&#183;&#215;&#169;           > F0 F6 B7 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A9D7B96AB0, 16 bytes long.
 Data: <&#200;&#246;&#183;&#215;&#169;           > C8 F6 B7 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A9D7B90320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001A9D7B95F70, 16 bytes long.
 Data: <&#160;&#246;&#183;&#215;&#169;           > A0 F6 B7 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A9D7B7F6A0, 320 bytes long.
 Data: <p_&#185;&#215;&#169;     &#185;&#215;&#169;   > 70 5F B9 D7 A9 01 00 00 20 03 B9 D7 A9 01 00 00 
{276} normal block at 0x000001A9D7B961A0, 16 bytes long.
 Data: <&#160;n&#185;&#215;&#169;           > A0 6E B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A9D7B96330, 16 bytes long.
 Data: <xn&#185;&#215;&#169;           > 78 6E B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A9D7B8FA80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001A9D7B96B00, 16 bytes long.
 Data: <Pn&#185;&#215;&#169;           > 50 6E B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A9D7B8FDE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001A9D7B95E80, 16 bytes long.
 Data: < m&#185;&#215;&#169;           > 98 6D B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A9D7B96970, 16 bytes long.
 Data: <pm&#185;&#215;&#169;           > 70 6D B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A9D7B96830, 16 bytes long.
 Data: <Hm&#185;&#215;&#169;           > 48 6D B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A9D7B96790, 16 bytes long.
 Data: < m&#185;&#215;&#169;           > 20 6D B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A9D7B96BA0, 16 bytes long.
 Data: <&#248;l&#185;&#215;&#169;           > F8 6C B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A9D7B96BF0, 16 bytes long.
 Data: <&#208;l&#185;&#215;&#169;           > D0 6C B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A9D7B95E30, 16 bytes long.
 Data: <@V&#185;&#215;&#169;           > 40 56 B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A9D7B95640, 40 bytes long.
 Data: <0^&#185;&#215;&#169;   PR&#185;&#215;&#169;   > 30 5E B9 D7 A9 01 00 00 50 52 B9 D7 A9 01 00 00 
{262} normal block at 0x000001A9D7B96600, 16 bytes long.
 Data: <&#176;l&#185;&#215;&#169;           > B0 6C B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A9D7B95DE0, 16 bytes long.
 Data: < l&#185;&#215;&#169;           > 88 6C B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A9D7B8FE40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001A9D7B96920, 16 bytes long.
 Data: <`l&#185;&#215;&#169;           > 60 6C B9 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A9D7B96C60, 992 bytes long.
 Data: < i&#185;&#215;&#169;   @&#254;&#184;&#215;&#169;   > 20 69 B9 D7 A9 01 00 00 40 FE B8 D7 A9 01 00 00 
{94} normal block at 0x000001A9D7B90500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001A9D7B8DCF0, 16 bytes long.
 Data: <&#208;&#243;&#183;&#215;&#169;           > D0 F3 B7 D7 A9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A9D7B7F3D0, 40 bytes long.
 Data: <&#240;&#220;&#184;&#215;&#169;     &#185;&#215;&#169;   > F0 DC B8 D7 A9 01 00 00 00 05 B9 D7 A9 01 00 00 
{71} normal block at 0x000001A9D7B8DB60, 16 bytes long.
 Data: < &#234;>&#172;&#247;           > 80 EA 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A9D7B8DCA0, 16 bytes long.
 Data: <@&#233;>&#172;&#247;           > 40 E9 3E AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A9D7B8D9D0, 16 bytes long.
 Data: <&#248;W;&#172;&#247;           > F8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A9D7B8E4C0, 16 bytes long.
 Data: <&#216;W;&#172;&#247;           > D8 57 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A9D7B8DD90, 16 bytes long.
 Data: <P ;&#172;&#247;           > 50 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A9D7B8E2E0, 16 bytes long.
 Data: <0 ;&#172;&#247;           > 30 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A9D7B8DA70, 16 bytes long.
 Data: <&#224; ;&#172;&#247;           > E0 02 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A9D7B8DAC0, 16 bytes long.
 Data: <  ;&#172;&#247;           > 10 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A9D7B8D890, 16 bytes long.
 Data: <p ;&#172;&#247;           > 70 04 3B AC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A9D7B8DB10, 16 bytes long.
 Data: < &#192;9&#172;&#247;           > 18 C0 39 AC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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