Task 38625762

Name PTP1B_A07_A15_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND8871_0
Workunit 31575917
Created 24 Apr 2026, 0:45:04 UTC
Sent 24 Apr 2026, 0:45:08 UTC
Report deadline 29 Apr 2026, 0:45:08 UTC
Received 24 Apr 2026, 14:28:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 2 hours 31 min 52 sec
CPU time 2 hours 1 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 612.68 MB
Peak swap size 8.32 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:56:54 (21376): wrapper (7.9.26016): starting
13:56:54 (21376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
13:56:55 (21376): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:55 (21376): 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
16:28:13 (21376): C:/Windows/system32/cmd.exe exited; CPU time 7275.125000
16:28:13 (21376): 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: 134097947 bytes.
Dumping objects ->
{3835298} normal block at 0x000001DA33130970, 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 0x000001DA31466240, 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 0x000001DA31466400, 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 0x000001DA31466860, 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 0x000001DA314667F0, 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 0x000001DA331AC1F0, 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 0x000001DA331A0EA0, 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 0x000001DA3145D6D0, 8 bytes long.
 Data: <  &#169;1&#218;   > 00 00 A9 31 DA 01 00 00 
{3834587} normal block at 0x000001DA3144DBD0, 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 0x000001DA3145DB80, 8 bytes long.
 Data: < T#3&#218;   > 00 54 23 33 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DA314511E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DA31451C20, 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 0x000001DA31466A30, 16 bytes long.
 Data: <&#200;|F1&#218;           > C8 7C 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DA314670C0, 16 bytes long.
 Data: <&#160;|F1&#218;           > A0 7C 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DA31461AA0, 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 0x000001DA31467070, 16 bytes long.
 Data: <x|F1&#218;           > 78 7C 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DA31467430, 16 bytes long.
 Data: <P|F1&#218;           > 50 7C 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DA31467020, 16 bytes long.
 Data: <(|F1&#218;           > 28 7C 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DA31466E40, 16 bytes long.
 Data: < |F1&#218;           > 00 7C 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DA314664E0, 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 0x000001DA31466FD0, 16 bytes long.
 Data: < &#240;D1&#218;           > 08 F0 44 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DA314613E0, 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 0x000001DA314677A0, 16 bytes long.
 Data: <&#224;&#239;D1&#218;           > E0 EF 44 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DA314673E0, 16 bytes long.
 Data: <&#184;&#239;D1&#218;           > B8 EF 44 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DA314672A0, 16 bytes long.
 Data: < &#239;D1&#218;           > 90 EF 44 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DA31467700, 16 bytes long.
 Data: <h&#239;D1&#218;           > 68 EF 44 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DA31466F80, 16 bytes long.
 Data: <@&#239;D1&#218;           > 40 EF 44 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DA31466F30, 16 bytes long.
 Data: < &#239;D1&#218;           > 18 EF 44 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DA314616E0, 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 0x000001DA31467160, 16 bytes long.
 Data: <&#240;&#238;D1&#218;           > F0 EE 44 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DA3144EEF0, 320 bytes long.
 Data: <`qF1&#218;   &#224; F1&#218;   > 60 71 46 31 DA 01 00 00 E0 16 46 31 DA 01 00 00 
{275} normal block at 0x000001DA31467110, 16 bytes long.
 Data: <&#224;{F1&#218;           > E0 7B 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DA31467390, 16 bytes long.
 Data: <&#184;{F1&#218;           > B8 7B 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DA31461D40, 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 0x000001DA31466E90, 16 bytes long.
 Data: < {F1&#218;           > 90 7B 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DA31461140, 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 0x000001DA31467930, 16 bytes long.
 Data: <&#216;zF1&#218;           > D8 7A 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DA31466DF0, 16 bytes long.
 Data: <&#176;zF1&#218;           > B0 7A 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DA31466DA0, 16 bytes long.
 Data: < zF1&#218;           > 88 7A 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DA31466D50, 16 bytes long.
 Data: <`zF1&#218;           > 60 7A 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DA31467340, 16 bytes long.
 Data: <8zF1&#218;           > 38 7A 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DA314672F0, 16 bytes long.
 Data: < zF1&#218;           > 10 7A 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DA31467250, 16 bytes long.
 Data: <&#176;bF1&#218;           > B0 62 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DA314662B0, 40 bytes long.
 Data: <PrF1&#218;   &#240;&#193; 3&#218;   > 50 72 46 31 DA 01 00 00 F0 C1 1A 33 DA 01 00 00 
{261} normal block at 0x000001DA31466D00, 16 bytes long.
 Data: <&#240;yF1&#218;           > F0 79 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DA31467480, 16 bytes long.
 Data: <&#200;yF1&#218;           > C8 79 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DA31461B60, 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 0x000001DA31466C10, 16 bytes long.
 Data: <&#160;yF1&#218;           > A0 79 46 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DA314679A0, 992 bytes long.
 Data: < lF1&#218;   ` F1&#218;   > 10 6C 46 31 DA 01 00 00 60 1B 46 31 DA 01 00 00 
{93} normal block at 0x000001DA31461080, 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 0x000001DA3145D360, 16 bytes long.
 Data: <0*E1&#218;           > 30 2A 45 31 DA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DA31452A30, 40 bytes long.
 Data: <`&#211;E1&#218;     F1&#218;   > 60 D3 45 31 DA 01 00 00 80 10 46 31 DA 01 00 00 
{70} normal block at 0x000001DA3145D590, 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 0x000001DA3145D2C0, 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 0x000001DA3145D4F0, 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 0x000001DA3145D630, 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 0x000001DA3145D450, 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 0x000001DA3145DD10, 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 0x000001DA3145DCC0, 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 0x000001DA3145E0D0, 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 0x000001DA3145DAE0, 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 0x000001DA3145D270, 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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