Task 38597626

Name PTP1B_A09_A07_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND8868_0
Workunit 31553516
Created 8 Apr 2026, 7:55:38 UTC
Sent 8 Apr 2026, 8:23:32 UTC
Report deadline 13 Apr 2026, 8:23:32 UTC
Received 8 Apr 2026, 19:25:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603318
Run time 3 hours 14 min 26 sec
CPU time 3 hours 14 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,735.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 573.37 MB
Peak swap size 12.71 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:13:14 (37472): wrapper (7.9.26016): starting
12:13:14 (37472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A07_0.pdb
QB_A09_A07_0.xml
QB_A09_A07.inpcrd
QB_A09_A07_input.yaml
QB_A09_A07.pdb
QB_A09_A07.prmtop
QB_A09_A07_sys.xml
run.bat
run.sh
12:13:16 (37472): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:13:16 (37472): 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\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 'C:\ProgramData\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:24:11 (37472): C:/Windows/system32/cmd.exe exited; CPU time 11666.750000
15:24:11 (37472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 233599474 bytes.
Dumping objects ->
{3835228} normal block at 0x0000022F50BB47E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000022F50BB4BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000022F50BB4D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x0000022F50BB4770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000022F50BB4B60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x0000022F52988080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x0000022F5299CB80, 85 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) : {3835139} normal block at 0x0000022F50BAA750, 8 bytes long.
 Data: <   Q/   > 00 00 17 51 2F 02 00 00 
{3834537} normal block at 0x0000022F5299C7C0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022F50BAAD90, 8 bytes long.
 Data: < &#215;&#185;P/   > 00 D7 B9 50 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022F50BA0C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022F50BA24E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022F50BB5600, 16 bytes long.
 Data: <hf&#187;P/           > 68 66 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022F50BB53D0, 16 bytes long.
 Data: <@f&#187;P/           > 40 66 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022F50BB1270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022F50BB5EC0, 16 bytes long.
 Data: < f&#187;P/           > 18 66 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022F50BB5B00, 16 bytes long.
 Data: <&#240;e&#187;P/           > F0 65 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F50BB5380, 16 bytes long.
 Data: <&#200;e&#187;P/           > C8 65 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022F50BB6050, 16 bytes long.
 Data: <&#160;e&#187;P/           > A0 65 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022F50BB4D90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022F50BB5A60, 16 bytes long.
 Data: <8 &#186;P/           > 38 07 BA 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022F50BB0A30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022F50BB5E70, 16 bytes long.
 Data: <  &#186;P/           > 10 07 BA 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022F50BB5D80, 16 bytes long.
 Data: <&#232; &#186;P/           > E8 06 BA 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022F50BB5510, 16 bytes long.
 Data: <&#192; &#186;P/           > C0 06 BA 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022F50BB5FB0, 16 bytes long.
 Data: <  &#186;P/           > 98 06 BA 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F50BB5A10, 16 bytes long.
 Data: <p &#186;P/           > 70 06 BA 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F50BB5E20, 16 bytes long.
 Data: <H &#186;P/           > 48 06 BA 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022F50BB0C70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022F50BB5F60, 16 bytes long.
 Data: <  &#186;P/           > 20 06 BA 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022F50BA0620, 320 bytes long.
 Data: <`_&#187;P/   p &#187;P/   > 60 5F BB 50 2F 02 00 00 70 0C BB 50 2F 02 00 00 
{274} normal block at 0x0000022F50BB5F10, 16 bytes long.
 Data: < e&#187;P/           > 80 65 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022F50BB58D0, 16 bytes long.
 Data: <Xe&#187;P/           > 58 65 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022F50BB1210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022F50BB55B0, 16 bytes long.
 Data: <0e&#187;P/           > 30 65 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022F50BB12D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022F50BB6230, 16 bytes long.
 Data: <xd&#187;P/           > 78 64 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022F50BB5D30, 16 bytes long.
 Data: <Pd&#187;P/           > 50 64 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F50BB5880, 16 bytes long.
 Data: <(d&#187;P/           > 28 64 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022F50BB60F0, 16 bytes long.
 Data: < d&#187;P/           > 00 64 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022F50BB5C40, 16 bytes long.
 Data: <&#216;c&#187;P/           > D8 63 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F50BB5CE0, 16 bytes long.
 Data: <&#176;c&#187;P/           > B0 63 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F50BB57E0, 16 bytes long.
 Data: <&#176;L&#187;P/           > B0 4C BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022F50BB4CB0, 40 bytes long.
 Data: <&#224;W&#187;P/      R/   > E0 57 BB 50 2F 02 00 00 80 80 98 52 2F 02 00 00 
{260} normal block at 0x0000022F50BB6000, 16 bytes long.
 Data: < c&#187;P/           > 90 63 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022F50BB5C90, 16 bytes long.
 Data: <hc&#187;P/           > 68 63 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022F50BB11B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022F50BB5830, 16 bytes long.
 Data: <@c&#187;P/           > 40 63 BB 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022F50BB6340, 992 bytes long.
 Data: <0X&#187;P/   &#176; &#187;P/   > 30 58 BB 50 2F 02 00 00 B0 11 BB 50 2F 02 00 00 
{92} normal block at 0x0000022F50BB14B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022F50BAB010, 16 bytes long.
 Data: <@&#238;&#185;P/           > 40 EE B9 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022F50B9EE40, 40 bytes long.
 Data: < &#176;&#186;P/   &#176; &#187;P/   > 10 B0 BA 50 2F 02 00 00 B0 14 BB 50 2F 02 00 00 
{69} normal block at 0x0000022F50BAA8E0, 16 bytes long.
 Data: < &#234;2!&#246;           > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022F50BAA430, 16 bytes long.
 Data: <@&#233;2!&#246;           > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022F50BAACA0, 16 bytes long.
 Data: <&#248;W/!&#246;           > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022F50BAAC50, 16 bytes long.
 Data: <&#216;W/!&#246;           > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022F50BAACF0, 16 bytes long.
 Data: <P /!&#246;           > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F50BAA4D0, 16 bytes long.
 Data: <0 /!&#246;           > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F50BAAF20, 16 bytes long.
 Data: <&#224; /!&#246;           > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F50BAAB60, 16 bytes long.
 Data: <  /!&#246;           > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022F50BAA390, 16 bytes long.
 Data: <p /!&#246;           > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022F50BAAED0, 16 bytes long.
 Data: < &#192;-!&#246;           > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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