Task 38626276

Name PTP1B_A13_A03_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND5514_0
Workunit 31576383
Created 24 Apr 2026, 9:07:19 UTC
Sent 24 Apr 2026, 9:36:12 UTC
Report deadline 29 Apr 2026, 9:36:12 UTC
Received 24 Apr 2026, 12:42:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 3 hours 4 min 41 sec
CPU time 2 hours 33 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 602.76 MB
Peak swap size 5.27 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:37:44 (20596): wrapper (7.9.26016): starting
05:37:44 (20596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A03_0.pdb
QB_A13_A03_0.xml
QB_A13_A03.inpcrd
QB_A13_A03_input.yaml
QB_A13_A03.pdb
QB_A13_A03.prmtop
QB_A13_A03_sys.xml
run.bat
run.sh
05:37:45 (20596): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:37:45 (20596): 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 'C:\ProgramData\BOINC\slots\12\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 'C:\ProgramData\BOINC\slots\12\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
08:42:18 (20596): C:/Windows/system32/cmd.exe exited; CPU time 9189.093750
08:42:19 (20596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 249440689 bytes.
Dumping objects ->
{3835576} normal block at 0x000002E94195D260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000002E94195DFF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000002E93FCE5C40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000002E93FCE5A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000002E93FCE5930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000002E9419A4580, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835488} normal block at 0x000002E93FCDDA10, 8 bytes long.
 Data: <   @&#233;   > 00 00 0F 40 E9 02 00 00 
{3833961} normal block at 0x000002E93FCDDE70, 8 bytes long.
 Data: <&#208;&#219;&#204;?&#233;   > D0 DB CC 3F E9 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002E93FCD1880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002E93FCD2410, 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 0x000002E93FCE6240, 16 bytes long.
 Data: <8t&#206;?&#233;           > 38 74 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002E93FCE6BF0, 16 bytes long.
 Data: < t&#206;?&#233;           > 10 74 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002E93FCE0340, 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 0x000002E93FCE62E0, 16 bytes long.
 Data: <&#232;s&#206;?&#233;           > E8 73 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E93FCE6A10, 16 bytes long.
 Data: <&#192;s&#206;?&#233;           > C0 73 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E93FCE7000, 16 bytes long.
 Data: < s&#206;?&#233;           > 98 73 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002E93FCE6FB0, 16 bytes long.
 Data: <ps&#206;?&#233;           > 70 73 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E93FCE5A10, 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 0x000002E93FCE6380, 16 bytes long.
 Data: <(&#247;&#204;?&#233;           > 28 F7 CC 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E93FCE02E0, 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 0x000002E93FCE66F0, 16 bytes long.
 Data: < &#247;&#204;?&#233;           > 00 F7 CC 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E93FCE6920, 16 bytes long.
 Data: <&#216;&#246;&#204;?&#233;           > D8 F6 CC 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E93FCE6D80, 16 bytes long.
 Data: <&#176;&#246;&#204;?&#233;           > B0 F6 CC 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E93FCE6150, 16 bytes long.
 Data: < &#246;&#204;?&#233;           > 88 F6 CC 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E93FCE6E70, 16 bytes long.
 Data: <`&#246;&#204;?&#233;           > 60 F6 CC 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002E93FCE6B00, 16 bytes long.
 Data: <8&#246;&#204;?&#233;           > 38 F6 CC 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E93FCDFD40, 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 0x000002E93FCE69C0, 16 bytes long.
 Data: < &#246;&#204;?&#233;           > 10 F6 CC 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E93FCCF610, 320 bytes long.
 Data: <&#192;i&#206;?&#233;   @&#253;&#205;?&#233;   > C0 69 CE 3F E9 02 00 00 40 FD CD 3F E9 02 00 00 
{276} normal block at 0x000002E93FCE6970, 16 bytes long.
 Data: <Ps&#206;?&#233;           > 50 73 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E93FCE6C40, 16 bytes long.
 Data: <(s&#206;?&#233;           > 28 73 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E93FCE03A0, 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 0x000002E93FCE70A0, 16 bytes long.
 Data: < s&#206;?&#233;           > 00 73 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E93FCDFF20, 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 0x000002E93FCE6560, 16 bytes long.
 Data: <Hr&#206;?&#233;           > 48 72 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002E93FCE6F60, 16 bytes long.
 Data: < r&#206;?&#233;           > 20 72 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E93FCE6830, 16 bytes long.
 Data: <&#248;q&#206;?&#233;           > F8 71 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E93FCE63D0, 16 bytes long.
 Data: <&#208;q&#206;?&#233;           > D0 71 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E93FCE6D30, 16 bytes long.
 Data: <&#168;q&#206;?&#233;           > A8 71 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E93FCE7050, 16 bytes long.
 Data: < q&#206;?&#233;           > 80 71 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E93FCE67E0, 16 bytes long.
 Data: <&#224;W&#206;?&#233;           > E0 57 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002E93FCE57E0, 40 bytes long.
 Data: <&#224;g&#206;?&#233;    E&#154;A&#233;   > E0 67 CE 3F E9 02 00 00 80 45 9A 41 E9 02 00 00 
{262} normal block at 0x000002E93FCE6880, 16 bytes long.
 Data: <`q&#206;?&#233;           > 60 71 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E93FCE6CE0, 16 bytes long.
 Data: <8q&#206;?&#233;           > 38 71 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E93FCE0220, 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 0x000002E93FCE61A0, 16 bytes long.
 Data: < q&#206;?&#233;           > 10 71 CE 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E93FCE7110, 992 bytes long.
 Data: <&#160;a&#206;?&#233;     &#206;?&#233;   > A0 61 CE 3F E9 02 00 00 20 02 CE 3F E9 02 00 00 
{94} normal block at 0x000002E93FCE0820, 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 0x000002E93FCDE230, 16 bytes long.
 Data: <&#192;&#233;&#204;?&#233;           > C0 E9 CC 3F E9 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002E93FCCE9C0, 40 bytes long.
 Data: <0&#226;&#205;?&#233;     &#206;?&#233;   > 30 E2 CD 3F E9 02 00 00 20 08 CE 3F E9 02 00 00 
{71} normal block at 0x000002E93FCDDD30, 16 bytes long.
 Data: < &#234;u&#169;&#246;           > 80 EA 75 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002E93FCDDF10, 16 bytes long.
 Data: <@&#233;u&#169;&#246;           > 40 E9 75 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002E93FCDE370, 16 bytes long.
 Data: <&#248;Wr&#169;&#246;           > F8 57 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002E93FCDE280, 16 bytes long.
 Data: <&#216;Wr&#169;&#246;           > D8 57 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002E93FCDE2D0, 16 bytes long.
 Data: <P r&#169;&#246;           > 50 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002E93FCDE190, 16 bytes long.
 Data: <0 r&#169;&#246;           > 30 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002E93FCDDCE0, 16 bytes long.
 Data: <&#224; r&#169;&#246;           > E0 02 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E93FCDD9C0, 16 bytes long.
 Data: <  r&#169;&#246;           > 10 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E93FCDDFB0, 16 bytes long.
 Data: <p r&#169;&#246;           > 70 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E93FCDE000, 16 bytes long.
 Data: < &#192;p&#169;&#246;           > 18 C0 70 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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