Task 38603003

Name MCL1_A09_A40_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND8123_1
Workunit 31557317
Created 10 Apr 2026, 10:24:19 UTC
Sent 10 Apr 2026, 10:24:29 UTC
Report deadline 15 Apr 2026, 10:24:29 UTC
Received 10 Apr 2026, 12:46:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 1 hours 44 min 43 sec
CPU time 1 hours 44 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,233.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.27 MB
Peak swap size 12.69 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:03:40 (16476): wrapper (7.9.26016): starting
13:03:40 (16476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
13:03:41 (16476): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:03:41 (16476): 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 'J:\BOINC\data\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 'J:\BOINC\data\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
14:45:57 (16476): C:/Windows/system32/cmd.exe exited; CPU time 6283.171875
14:45:57 (16476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 114342010 bytes.
Dumping objects ->
{3835584} normal block at 0x0000023259946030, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835573} normal block at 0x000002325B667D30, 32 bytes long.
 Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835562} normal block at 0x000002325B6683F0, 32 bytes long.
 Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835551} normal block at 0x000002325B668330, 32 bytes long.
 Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835540} normal block at 0x000002325B666FB0, 32 bytes long.
 Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C 
{3835509} normal block at 0x0000023259945EE0, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835498} normal block at 0x000002325B62F470, 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) : {3835495} normal block at 0x000002325993A5F0, 8 bytes long.
 Data: <  &#228;Y2   > 00 00 E4 59 32 02 00 00 
{3834715} normal block at 0x000002325B62E1B0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x000002325993A000, 8 bytes long.
 Data: <p&#225;&#146;Y2   > 70 E1 92 59 32 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000023259931F60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000023259932BF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000023259946FC0, 16 bytes long.
 Data: < |&#148;Y2           > 18 7C 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000023259946F20, 16 bytes long.
 Data: <&#240;{&#148;Y2           > F0 7B 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000023259940D50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000023259946ED0, 16 bytes long.
 Data: <&#200;{&#148;Y2           > C8 7B 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000023259946E30, 16 bytes long.
 Data: <&#160;{&#148;Y2           > A0 7B 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000023259946F70, 16 bytes long.
 Data: <x{&#148;Y2           > 78 7B 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000023259947470, 16 bytes long.
 Data: <P{&#148;Y2           > 50 7B 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023259945D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000023259947560, 16 bytes long.
 Data: <&#200;&#252;&#146;Y2           > C8 FC 92 59 32 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023259940F30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x00000232599470B0, 16 bytes long.
 Data: <&#160;&#252;&#146;Y2           > A0 FC 92 59 32 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023259946D40, 16 bytes long.
 Data: <x&#252;&#146;Y2           > 78 FC 92 59 32 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023259946A70, 16 bytes long.
 Data: <P&#252;&#146;Y2           > 50 FC 92 59 32 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023259947150, 16 bytes long.
 Data: <(&#252;&#146;Y2           > 28 FC 92 59 32 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023259946D90, 16 bytes long.
 Data: < &#252;&#146;Y2           > 00 FC 92 59 32 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023259946A20, 16 bytes long.
 Data: <&#216;&#251;&#146;Y2           > D8 FB 92 59 32 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023259940C30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x0000023259947510, 16 bytes long.
 Data: <&#176;&#251;&#146;Y2           > B0 FB 92 59 32 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002325992FBB0, 320 bytes long.
 Data: < u&#148;Y2   0 &#148;Y2   > 10 75 94 59 32 02 00 00 30 0C 94 59 32 02 00 00 
{290} normal block at 0x0000023259946980, 16 bytes long.
 Data: <0{&#148;Y2           > 30 7B 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023259947060, 16 bytes long.
 Data: < {&#148;Y2           > 08 7B 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023259940390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000023259946CA0, 16 bytes long.
 Data: <&#224;z&#148;Y2           > E0 7A 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000232599403F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000023259947880, 16 bytes long.
 Data: <(z&#148;Y2           > 28 7A 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023259946C00, 16 bytes long.
 Data: < z&#148;Y2           > 00 7A 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023259946C50, 16 bytes long.
 Data: <&#216;y&#148;Y2           > D8 79 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023259946BB0, 16 bytes long.
 Data: <&#176;y&#148;Y2           > B0 79 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023259946B10, 16 bytes long.
 Data: < y&#148;Y2           > 88 79 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000232599477E0, 16 bytes long.
 Data: <`y&#148;Y2           > 60 79 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023259946AC0, 16 bytes long.
 Data: <&#240;a&#148;Y2           > F0 61 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000232599461F0, 40 bytes long.
 Data: <&#192;j&#148;Y2   &#224;^&#148;Y2   > C0 6A 94 59 32 02 00 00 E0 5E 94 59 32 02 00 00 
{276} normal block at 0x0000023259947740, 16 bytes long.
 Data: <@y&#148;Y2           > 40 79 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023259946DE0, 16 bytes long.
 Data: < y&#148;Y2           > 18 79 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023259940690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000023259946E80, 16 bytes long.
 Data: <&#240;x&#148;Y2           > F0 78 94 59 32 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000232599478F0, 992 bytes long.
 Data: < n&#148;Y2     &#148;Y2   > 80 6E 94 59 32 02 00 00 90 06 94 59 32 02 00 00 
{108} normal block at 0x0000023259940AB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000002325993A1E0, 16 bytes long.
 Data: <  &#147;Y2           > 00 0E 93 59 32 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000023259930E00, 40 bytes long.
 Data: <&#224;&#161;&#147;Y2   &#176; &#148;Y2   > E0 A1 93 59 32 02 00 00 B0 0A 94 59 32 02 00 00 
{85} normal block at 0x000002325993A910, 16 bytes long.
 Data: < &#234;&#217;&#240;&#246;           > 80 EA D9 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002325993A730, 16 bytes long.
 Data: <@&#233;&#217;&#240;&#246;           > 40 E9 D9 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002325993A690, 16 bytes long.
 Data: <&#248;W&#214;&#240;&#246;           > F8 57 D6 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000023259939C90, 16 bytes long.
 Data: <&#216;W&#214;&#240;&#246;           > D8 57 D6 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002325993A780, 16 bytes long.
 Data: <P &#214;&#240;&#246;           > 50 04 D6 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000023259939F60, 16 bytes long.
 Data: <0 &#214;&#240;&#246;           > 30 04 D6 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000023259939F10, 16 bytes long.
 Data: <&#224; &#214;&#240;&#246;           > E0 02 D6 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000023259939C40, 16 bytes long.
 Data: <  &#214;&#240;&#246;           > 10 04 D6 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000023259939EC0, 16 bytes long.
 Data: <p &#214;&#240;&#246;           > 70 04 D6 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002325993A4B0, 16 bytes long.
 Data: < &#192;&#212;&#240;&#246;           > 18 C0 D4 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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