Task 38624674

Name PTP1B_A08_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND8586_0
Workunit 31575021
Created 23 Apr 2026, 8:25:20 UTC
Sent 23 Apr 2026, 8:25:25 UTC
Report deadline 28 Apr 2026, 8:25:25 UTC
Received 23 Apr 2026, 15:57:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 2 hours 30 min 29 sec
CPU time 2 hours 6 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 612.13 MB
Peak swap size 8.33 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:27:23 (17912): wrapper (7.9.26016): starting
15:27:23 (17912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
15:27:24 (17912): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:27:24 (17912): 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\6\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\6\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
17:57:14 (17912): C:/Windows/system32/cmd.exe exited; CPU time 7575.093750
17:57:14 (17912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 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: 131767267 bytes.
Dumping objects ->
{3835298} normal block at 0x000001C892A74300, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001C890D45370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001C890D45300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001C890D454C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001C890D45290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001C892A155A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001C890D2DC80, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835209} normal block at 0x000001C890D3D470, 8 bytes long.
 Data: <  &#208; &#200;   > 00 00 D0 90 C8 01 00 00 
{3834587} normal block at 0x000001C890D2DF30, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001C890D3E000, 8 bytes long.
 Data: <0&#225;&#146;&#146;&#200;   > 30 E1 92 92 C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C890D31600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C890D31C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001C890D468A0, 16 bytes long.
 Data: <(m&#212; &#200;           > 28 6D D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C890D46710, 16 bytes long.
 Data: < m&#212; &#200;           > 00 6D D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C890D41D50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001C890D466C0, 16 bytes long.
 Data: <&#216;l&#212; &#200;           > D8 6C D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C890D45B80, 16 bytes long.
 Data: <&#176;l&#212; &#200;           > B0 6C D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C890D46800, 16 bytes long.
 Data: < l&#212; &#200;           > 88 6C D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C890D45E00, 16 bytes long.
 Data: <`l&#212; &#200;           > 60 6C D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C890D450D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001C890D45BD0, 16 bytes long.
 Data: <&#168;&#244;&#210; &#200;           > A8 F4 D2 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C890D41B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001C890D46850, 16 bytes long.
 Data: < &#244;&#210; &#200;           > 80 F4 D2 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C890D45F90, 16 bytes long.
 Data: <X&#244;&#210; &#200;           > 58 F4 D2 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C890D463F0, 16 bytes long.
 Data: <0&#244;&#210; &#200;           > 30 F4 D2 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C890D45B30, 16 bytes long.
 Data: < &#244;&#210; &#200;           > 08 F4 D2 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C890D46170, 16 bytes long.
 Data: <&#224;&#243;&#210; &#200;           > E0 F3 D2 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C890D460D0, 16 bytes long.
 Data: <&#184;&#243;&#210; &#200;           > B8 F3 D2 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C890D41330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001C890D468F0, 16 bytes long.
 Data: < &#243;&#210; &#200;           > 90 F3 D2 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C890D2F390, 320 bytes long.
 Data: <&#240;h&#212; &#200;   0 &#212; &#200;   > F0 68 D4 90 C8 01 00 00 30 13 D4 90 C8 01 00 00 
{275} normal block at 0x000001C890D46670, 16 bytes long.
 Data: <@l&#212; &#200;           > 40 6C D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C890D46210, 16 bytes long.
 Data: < l&#212; &#200;           > 18 6C D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C890D41870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001C890D45EF0, 16 bytes long.
 Data: <&#240;k&#212; &#200;           > F0 6B D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C890D41C90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001C890D46030, 16 bytes long.
 Data: <8k&#212; &#200;           > 38 6B D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C890D45C70, 16 bytes long.
 Data: < k&#212; &#200;           > 10 6B D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C890D45EA0, 16 bytes long.
 Data: <&#232;j&#212; &#200;           > E8 6A D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C890D45DB0, 16 bytes long.
 Data: <&#192;j&#212; &#200;           > C0 6A D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C890D461C0, 16 bytes long.
 Data: < j&#212; &#200;           > 98 6A D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C890D45A90, 16 bytes long.
 Data: <pj&#212; &#200;           > 70 6A D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C890D46080, 16 bytes long.
 Data: < R&#212; &#200;           > 20 52 D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C890D45220, 40 bytes long.
 Data: < `&#212; &#200;   &#160;U&#161;&#146;&#200;   > 80 60 D4 90 C8 01 00 00 A0 55 A1 92 C8 01 00 00 
{261} normal block at 0x000001C890D46350, 16 bytes long.
 Data: <Pj&#212; &#200;           > 50 6A D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C890D45E50, 16 bytes long.
 Data: <(j&#212; &#200;           > 28 6A D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C890D41CF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001C890D45D60, 16 bytes long.
 Data: < j&#212; &#200;           > 00 6A D4 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C890D46A00, 992 bytes long.
 Data: <`]&#212; &#200;   &#240; &#212; &#200;   > 60 5D D4 90 C8 01 00 00 F0 1C D4 90 C8 01 00 00 
{93} normal block at 0x000001C890D410F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001C890D3D6F0, 16 bytes long.
 Data: <&#176;&#225;&#210; &#200;           > B0 E1 D2 90 C8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C890D2E1B0, 40 bytes long.
 Data: <&#240;&#214;&#211; &#200;   &#240; &#212; &#200;   > F0 D6 D3 90 C8 01 00 00 F0 10 D4 90 C8 01 00 00 
{70} normal block at 0x000001C890D3D9C0, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C890D3DF10, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C890D3DEC0, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C890D3D420, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C890D3DBF0, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C890D3DBA0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C890D3D970, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C890D3D4C0, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C890D3DE20, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C890D3E140, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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