Task 38603073

Name BACE_A24_A25_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND4636_1
Workunit 31557383
Created 10 Apr 2026, 11:49:04 UTC
Sent 10 Apr 2026, 11:49:08 UTC
Report deadline 15 Apr 2026, 11:49:08 UTC
Received 10 Apr 2026, 17:15:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 5 hours 26 min 5 sec
CPU time 5 hours 16 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.17 MB
Peak swap size 14.38 GB
Peak disk usage 4.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:51:00 (28680): wrapper (7.9.26016): starting
13:51:00 (28680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
13:51:02 (28680): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:51:02 (28680): 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_GPUGRID\slots\1\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_GPUGRID\slots\1\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:15:25 (28680): C:/Windows/system32/cmd.exe exited; CPU time 18971.390625
19:15:25 (28680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 314255459 bytes.
Dumping objects ->
{3835308} normal block at 0x0000023D8C316E90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000023D8A4BBCD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000023D8A4BC4B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835275} normal block at 0x0000023D8A497960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000023D8A497490, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835233} normal block at 0x0000023D8C316E10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000023D8C241010, 180 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) : {3835219} normal block at 0x0000023D8A48D940, 8 bytes long.
 Data: <  &#148;&#138;=   > 00 00 94 8A 3D 02 00 00 
{3834594} normal block at 0x0000023D8C240D40, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000023D8A48E2F0, 8 bytes long.
 Data: <&#224; *&#140;=   > E0 1C 2A 8C 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023D8A481000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023D8A482430, 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 0x0000023D8A498730, 16 bytes long.
 Data: <8&#142;I&#138;=           > 38 8E 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023D8A4980A0, 16 bytes long.
 Data: < &#142;I&#138;=           > 10 8E 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023D8A490090, 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 0x0000023D8A497CE0, 16 bytes long.
 Data: <&#232;&#141;I&#138;=           > E8 8D 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D8A4986E0, 16 bytes long.
 Data: <&#192;&#141;I&#138;=           > C0 8D 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D8A4980F0, 16 bytes long.
 Data: < &#141;I&#138;=           > 98 8D 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D8A497C90, 16 bytes long.
 Data: <p&#141;I&#138;=           > 70 8D 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D8A4973B0, 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 0x0000023D8A4981E0, 16 bytes long.
 Data: <(-H&#138;=           > 28 2D 48 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D8A490630, 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 0x0000023D8A498550, 16 bytes long.
 Data: < -H&#138;=           > 00 2D 48 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D8A497D30, 16 bytes long.
 Data: <&#216;,H&#138;=           > D8 2C 48 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D8A4989B0, 16 bytes long.
 Data: <&#176;,H&#138;=           > B0 2C 48 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D8A4985F0, 16 bytes long.
 Data: < ,H&#138;=           > 88 2C 48 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D8A498960, 16 bytes long.
 Data: <`,H&#138;=           > 60 2C 48 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D8A498910, 16 bytes long.
 Data: <8,H&#138;=           > 38 2C 48 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D8A48F910, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x0000023D8A498500, 16 bytes long.
 Data: < ,H&#138;=           > 10 2C 48 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D8A482C10, 320 bytes long.
 Data: < &#133;I&#138;=    &#249;H&#138;=   > 00 85 49 8A 3D 02 00 00 10 F9 48 8A 3D 02 00 00 
{276} normal block at 0x0000023D8A497F10, 16 bytes long.
 Data: <P&#141;I&#138;=           > 50 8D 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D8A497C40, 16 bytes long.
 Data: <(&#141;I&#138;=           > 28 8D 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D8A490810, 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 0x0000023D8A498050, 16 bytes long.
 Data: < &#141;I&#138;=           > 00 8D 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D8A4907B0, 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 0x0000023D8A498870, 16 bytes long.
 Data: <H&#140;I&#138;=           > 48 8C 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D8A4982D0, 16 bytes long.
 Data: < &#140;I&#138;=           > 20 8C 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D8A497BF0, 16 bytes long.
 Data: <&#248;&#139;I&#138;=           > F8 8B 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D8A497BA0, 16 bytes long.
 Data: <&#208;&#139;I&#138;=           > D0 8B 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D8A498820, 16 bytes long.
 Data: <&#168;&#139;I&#138;=           > A8 8B 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D8A497EC0, 16 bytes long.
 Data: < &#139;I&#138;=           > 80 8B 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D8A498AA0, 16 bytes long.
 Data: < xI&#138;=           > 10 78 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D8A497810, 40 bytes long.
 Data: <&#160;&#138;I&#138;=    n1&#140;=   > A0 8A 49 8A 3D 02 00 00 10 6E 31 8C 3D 02 00 00 
{262} normal block at 0x0000023D8A4984B0, 16 bytes long.
 Data: <`&#139;I&#138;=           > 60 8B 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D8A498140, 16 bytes long.
 Data: <8&#139;I&#138;=           > 38 8B 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023D8A48F9D0, 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 0x0000023D8A4987D0, 16 bytes long.
 Data: < &#139;I&#138;=           > 10 8B 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023D8A498B10, 992 bytes long.
 Data: <&#208;&#135;I&#138;=   &#208;&#249;H&#138;=   > D0 87 49 8A 3D 02 00 00 D0 F9 48 8A 3D 02 00 00 
{94} normal block at 0x0000023D8A490750, 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 0x0000023D8A48DAD0, 16 bytes long.
 Data: <&#224;uI&#138;=           > E0 75 49 8A 3D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000023D8A4975E0, 40 bytes long.
 Data: <&#208;&#218;H&#138;=   P I&#138;=   > D0 DA 48 8A 3D 02 00 00 50 07 49 8A 3D 02 00 00 
{71} normal block at 0x0000023D8A48DA80, 16 bytes long.
 Data: < &#234;xt&#247;           > 80 EA 78 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023D8A48E200, 16 bytes long.
 Data: <@&#233;xt&#247;           > 40 E9 78 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D8A48DE40, 16 bytes long.
 Data: <&#248;Wut&#247;           > F8 57 75 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D8A48DB20, 16 bytes long.
 Data: <&#216;Wut&#247;           > D8 57 75 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D8A48D850, 16 bytes long.
 Data: <P ut&#247;           > 50 04 75 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D8A48D7B0, 16 bytes long.
 Data: <0 ut&#247;           > 30 04 75 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D8A48D6C0, 16 bytes long.
 Data: <&#224; ut&#247;           > E0 02 75 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D8A48E520, 16 bytes long.
 Data: <  ut&#247;           > 10 04 75 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D8A48D760, 16 bytes long.
 Data: <p ut&#247;           > 70 04 75 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D8A48DC60, 16 bytes long.
 Data: < &#192;st&#247;           > 18 C0 73 74 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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