Task 38610124

Name p38_A07_A23_r0_2-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND1460_0
Workunit 31563079
Created 15 Apr 2026, 6:35:53 UTC
Sent 15 Apr 2026, 6:36:01 UTC
Report deadline 20 Apr 2026, 6:36:01 UTC
Received 16 Apr 2026, 0:49:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 7 hours 42 min 43 sec
CPU time 7 hours 42 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.31 MB
Peak swap size 18.98 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
19:18:20 (2472): wrapper (7.9.26016): starting
19:18:20 (2472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
19:18:22 (2472): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:18:22 (2472): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
02:48:28 (2472): C:/Windows/system32/cmd.exe exited; CPU time 27763.671875
02:48:29 (2472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 821573043 bytes.
Dumping objects ->
{3835280} normal block at 0x0000021826BD72F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x0000021828A93470, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x0000021828A93EF0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x0000021828A94790, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x0000021828A94550, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x0000021826BD7520, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x0000021826BFD3B0, 140 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) : {3835191} normal block at 0x0000021826BA7980, 8 bytes long.
 Data: <  &#178;&    > 00 00 B2 26 18 02 00 00 
{3834554} normal block at 0x0000021826BFDB00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000021826BA82E0, 8 bytes long.
 Data: <p &#170;(    > 70 0E AA 28 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021826BAD500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021826B9AA60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000021826BB3460, 16 bytes long.
 Data: <&#168;F&#187;&            > A8 46 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021826BB40E0, 16 bytes long.
 Data: < F&#187;&            > 80 46 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021826BAE3E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000021826BB3D70, 16 bytes long.
 Data: <XF&#187;&            > 58 46 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021826BB4090, 16 bytes long.
 Data: <0F&#187;&            > 30 46 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021826BB3D20, 16 bytes long.
 Data: < F&#187;&            > 08 46 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021826BB3C80, 16 bytes long.
 Data: <&#224;E&#187;&            > E0 45 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021826BAC260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000021826BB3B40, 16 bytes long.
 Data: <(&#204;&#185;&            > 28 CC B9 26 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021826BAE380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000021826BB3640, 16 bytes long.
 Data: < &#204;&#185;&            > 00 CC B9 26 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021826BB34B0, 16 bytes long.
 Data: <&#216;&#203;&#185;&            > D8 CB B9 26 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021826BB3AF0, 16 bytes long.
 Data: <&#176;&#203;&#185;&            > B0 CB B9 26 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021826BB3E60, 16 bytes long.
 Data: < &#203;&#185;&            > 88 CB B9 26 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021826BB35F0, 16 bytes long.
 Data: <`&#203;&#185;&            > 60 CB B9 26 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021826BB33C0, 16 bytes long.
 Data: <8&#203;&#185;&            > 38 CB B9 26 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021826BADBA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000021826BB3A00, 16 bytes long.
 Data: < &#203;&#185;&            > 10 CB B9 26 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021826B9CB10, 320 bytes long.
 Data: < :&#187;&    &#160;&#219;&#186;&    > 00 3A BB 26 18 02 00 00 A0 DB BA 26 18 02 00 00 
{270} normal block at 0x0000021826BB39B0, 16 bytes long.
 Data: <&#192;E&#187;&            > C0 45 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021826BB35A0, 16 bytes long.
 Data: < E&#187;&            > 98 45 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021826BADC60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000021826BB3870, 16 bytes long.
 Data: <pE&#187;&            > 70 45 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021826BADB40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000021826BB3AA0, 16 bytes long.
 Data: <&#184;D&#187;&            > B8 44 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021826BB3820, 16 bytes long.
 Data: < D&#187;&            > 90 44 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021826BB4040, 16 bytes long.
 Data: <hD&#187;&            > 68 44 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021826BB4310, 16 bytes long.
 Data: <@D&#187;&            > 40 44 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021826BB3730, 16 bytes long.
 Data: < D&#187;&            > 18 44 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021826BB41D0, 16 bytes long.
 Data: <&#240;C&#187;&            > F0 43 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021826BB37D0, 16 bytes long.
 Data: < &#200;&#186;&            > 10 C8 BA 26 18 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021826BAC810, 40 bytes long.
 Data: <&#208;7&#187;&     u&#189;&    > D0 37 BB 26 18 02 00 00 20 75 BD 26 18 02 00 00 
{256} normal block at 0x0000021826BB3960, 16 bytes long.
 Data: <&#208;C&#187;&            > D0 43 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021826BB3690, 16 bytes long.
 Data: <&#168;C&#187;&            > A8 43 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021826BAE200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000021826BB3FF0, 16 bytes long.
 Data: < C&#187;&            > 80 43 BB 26 18 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021826BB4380, 992 bytes long.
 Data: <&#240;?&#187;&     &#226;&#186;&    > F0 3F BB 26 18 02 00 00 00 E2 BA 26 18 02 00 00 
{88} normal block at 0x0000021826BADEA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000021826BA8380, 16 bytes long.
 Data: <&#208;&#194;&#186;&            > D0 C2 BA 26 18 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000021826BAC2D0, 40 bytes long.
 Data: < &#131;&#186;&    &#160;&#222;&#186;&    > 80 83 BA 26 18 02 00 00 A0 DE BA 26 18 02 00 00 
{65} normal block at 0x0000021826BA7930, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021826BA8010, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021826BA74D0, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021826BA8290, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021826BA7750, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021826BA7570, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021826BA8100, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021826BA7CF0, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021826BA80B0, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021826BA81F0, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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