Task 38601293

Name PTP1B_A01_A23_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND6003_0
Workunit 31555894
Created 9 Apr 2026, 12:25:19 UTC
Sent 9 Apr 2026, 12:25:28 UTC
Report deadline 14 Apr 2026, 12:25:28 UTC
Received 9 Apr 2026, 20:53:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 4 hours 39 min 11 sec
CPU time 4 hours 15 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 583.90 MB
Peak swap size 12.80 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:50:43 (20108): wrapper (7.9.26016): starting
10:50:43 (20108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
10:50:44 (20108): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:44 (20108): 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
15:29:19 (20108): C:/Windows/system32/cmd.exe exited; CPU time 15304.734375
15:29:19 (20108): 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: 209437709 bytes.
Dumping objects ->
{3835564} normal block at 0x0000026974071EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000026974071E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000026974071E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x00000269740718C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000026974071D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000026974163A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000002697242D570, 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) : {3835475} normal block at 0x000002697243D6E0, 8 bytes long.
 Data: <  >ri   > 00 00 3E 72 69 02 00 00 
{3834699} normal block at 0x000002697242D6A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002697243D690, 8 bytes long.
 Data: < 4 ti   > 90 34 1F 74 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026972431440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002697242F260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000026972444AD0, 16 bytes long.
 Data: <&#248;XDri           > F8 58 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026972444A80, 16 bytes long.
 Data: <&#208;XDri           > D0 58 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026972440890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000269724445D0, 16 bytes long.
 Data: <&#168;XDri           > A8 58 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000269724443A0, 16 bytes long.
 Data: < XDri           > 80 58 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026972444990, 16 bytes long.
 Data: <XXDri           > 58 58 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026972444260, 16 bytes long.
 Data: <0XDri           > 30 58 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002697242FAA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000026972444EE0, 16 bytes long.
 Data: <&#184;&#253;Cri           > B8 FD 43 72 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026972440050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000026972444D50, 16 bytes long.
 Data: < &#253;Cri           > 90 FD 43 72 69 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026972444E90, 16 bytes long.
 Data: <h&#253;Cri           > 68 FD 43 72 69 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000269724446C0, 16 bytes long.
 Data: <@&#253;Cri           > 40 FD 43 72 69 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026972444C60, 16 bytes long.
 Data: < &#253;Cri           > 18 FD 43 72 69 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000269724448A0, 16 bytes long.
 Data: <&#240;&#252;Cri           > F0 FC 43 72 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000269724449E0, 16 bytes long.
 Data: <&#200;&#252;Cri           > C8 FC 43 72 69 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026972440D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000026972444210, 16 bytes long.
 Data: <&#160;&#252;Cri           > A0 FC 43 72 69 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002697243FCA0, 320 bytes long.
 Data: < BDri     Dri   > 10 42 44 72 69 02 00 00 10 0D 44 72 69 02 00 00 
{271} normal block at 0x00000269724444E0, 16 bytes long.
 Data: < XDri           > 10 58 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026972444E40, 16 bytes long.
 Data: <&#232;WDri           > E8 57 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000269724404D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000026972444DA0, 16 bytes long.
 Data: <&#192;WDri           > C0 57 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026972440590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000026972444C10, 16 bytes long.
 Data: < WDri           > 08 57 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026972444DF0, 16 bytes long.
 Data: <&#224;VDri           > E0 56 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026972444580, 16 bytes long.
 Data: <&#184;VDri           > B8 56 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026972444300, 16 bytes long.
 Data: < VDri           > 90 56 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026972444A30, 16 bytes long.
 Data: <hVDri           > 68 56 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026972444530, 16 bytes long.
 Data: <@VDri           > 40 56 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026972444B70, 16 bytes long.
 Data: < &#251;Bri           > 10 FB 42 72 69 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002697242FB10, 40 bytes long.
 Data: <pKDri   @: ti   > 70 4B 44 72 69 02 00 00 40 3A 16 74 69 02 00 00 
{257} normal block at 0x0000026972444BC0, 16 bytes long.
 Data: < VDri           > 20 56 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026972444FD0, 16 bytes long.
 Data: <&#248;UDri           > F8 55 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026972440410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000026972444940, 16 bytes long.
 Data: <&#208;UDri           > D0 55 44 72 69 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000269724455D0, 992 bytes long.
 Data: <@IDri     Dri   > 40 49 44 72 69 02 00 00 10 04 44 72 69 02 00 00 
{89} normal block at 0x0000026972440A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002697243D190, 16 bytes long.
 Data: <P&#195;Bri           > 50 C3 42 72 69 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002697242C350, 40 bytes long.
 Data: < &#209;Cri     Dri   > 90 D1 43 72 69 02 00 00 10 0A 44 72 69 02 00 00 
{66} normal block at 0x000002697243D280, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002697243D550, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002697243CBA0, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002697243CE70, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002697243CF60, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002697243D5F0, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002697243D640, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002697243CB50, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002697243D780, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002697243CC90, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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