Task 38603076

Name MCL1_A24_A29_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND9897_2
Workunit 31556079
Created 10 Apr 2026, 11:52:44 UTC
Sent 10 Apr 2026, 11:52:46 UTC
Report deadline 15 Apr 2026, 11:52:46 UTC
Received 10 Apr 2026, 16:13:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 1 hours 40 min 50 sec
CPU time 1 hours 40 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,585.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.28 MB
Peak swap size 12.84 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:32:54 (7524): wrapper (7.9.26016): starting
09:32:54 (7524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
09:32:56 (7524): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:32:56 (7524): 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 'M:\BOINC\slots\30\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 'M:\BOINC\slots\30\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
11:12:05 (7524): C:/Windows/system32/cmd.exe exited; CPU time 6050.406250
11:12:05 (7524): 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: 114361669 bytes.
Dumping objects ->
{3835623} normal block at 0x000002BB07366CA0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835612} normal block at 0x000002BB090E92A0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835601} normal block at 0x000002BB090E8B80, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835590} normal block at 0x000002BB090E8EE0, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835579} normal block at 0x000002BB090E91E0, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835548} normal block at 0x000002BB07366F40, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835537} normal block at 0x000002BB073C9E10, 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) : {3835534} normal block at 0x000002BB0735F560, 8 bytes long.
 Data: <  0 &#187;   > 00 00 30 07 BB 02 00 00 
{3834734} normal block at 0x000002BB073CA8A0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002BB0735FA10, 8 bytes long.
 Data: <0j 	&#187;   > 30 6A 12 09 BB 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002BB07352940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002BB0734FF20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002BB07367CE0, 16 bytes long.
 Data: <8&#134;6 &#187;           > 38 86 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BB07367EC0, 16 bytes long.
 Data: < &#134;6 &#187;           > 10 86 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BB07362730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002BB07367C40, 16 bytes long.
 Data: <&#232;&#133;6 &#187;           > E8 85 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BB07367A10, 16 bytes long.
 Data: <&#192;&#133;6 &#187;           > C0 85 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BB073672E0, 16 bytes long.
 Data: < &#133;6 &#187;           > 98 85 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BB07367740, 16 bytes long.
 Data: <p&#133;6 &#187;           > 70 85 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BB07366990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002BB073676F0, 16 bytes long.
 Data: <X95 &#187;           > 58 39 35 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BB07362A30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002BB07367FB0, 16 bytes long.
 Data: <095 &#187;           > 30 39 35 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BB07367380, 16 bytes long.
 Data: < 95 &#187;           > 08 39 35 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BB07367D80, 16 bytes long.
 Data: <&#224;85 &#187;           > E0 38 35 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BB07367510, 16 bytes long.
 Data: <&#184;85 &#187;           > B8 38 35 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BB07367290, 16 bytes long.
 Data: < 85 &#187;           > 90 38 35 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BB07367880, 16 bytes long.
 Data: <h85 &#187;           > 68 38 35 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BB07361DD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002BB07367E70, 16 bytes long.
 Data: <@85 &#187;           > 40 38 35 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BB07353840, 320 bytes long.
 Data: <p~6 &#187;   &#208; 6 &#187;   > 70 7E 36 07 BB 02 00 00 D0 1D 36 07 BB 02 00 00 
{277} normal block at 0x000002BB07367DD0, 16 bytes long.
 Data: <P&#133;6 &#187;           > 50 85 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BB07367470, 16 bytes long.
 Data: <(&#133;6 &#187;           > 28 85 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BB07362550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002BB07367330, 16 bytes long.
 Data: < &#133;6 &#187;           > 00 85 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BB07361EF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002BB073674C0, 16 bytes long.
 Data: <H&#132;6 &#187;           > 48 84 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BB073680F0, 16 bytes long.
 Data: < &#132;6 &#187;           > 20 84 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BB07367E20, 16 bytes long.
 Data: <&#248;&#131;6 &#187;           > F8 83 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BB073676A0, 16 bytes long.
 Data: <&#208;&#131;6 &#187;           > D0 83 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BB07367BF0, 16 bytes long.
 Data: <&#168;&#131;6 &#187;           > A8 83 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BB07367650, 16 bytes long.
 Data: < &#131;6 &#187;           > 80 83 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BB07367600, 16 bytes long.
 Data: <&#176;o6 &#187;           > B0 6F 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BB07366FB0, 40 bytes long.
 Data: < v6 &#187;   @o6 &#187;   > 00 76 36 07 BB 02 00 00 40 6F 36 07 BB 02 00 00 
{263} normal block at 0x000002BB07367240, 16 bytes long.
 Data: <`&#131;6 &#187;           > 60 83 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BB07367A60, 16 bytes long.
 Data: <8&#131;6 &#187;           > 38 83 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BB07361E90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002BB07367F10, 16 bytes long.
 Data: < &#131;6 &#187;           > 10 83 36 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BB07368310, 992 bytes long.
 Data: <  6 &#187;     6 &#187;   > 10 7F 36 07 BB 02 00 00 90 1E 36 07 BB 02 00 00 
{95} normal block at 0x000002BB07362C70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002BB0735F920, 16 bytes long.
 Data: < &#212;4 &#187;           > 20 D4 34 07 BB 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002BB0734D420, 40 bytes long.
 Data: < &#249;5 &#187;   p,6 &#187;   > 20 F9 35 07 BB 02 00 00 70 2C 36 07 BB 02 00 00 
{72} normal block at 0x000002BB07360000, 16 bytes long.
 Data: < &#234;{L&#246;           > 80 EA 7B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002BB0735FF60, 16 bytes long.
 Data: <@&#233;{L&#246;           > 40 E9 7B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BB0735FD80, 16 bytes long.
 Data: <&#248;WxL&#246;           > F8 57 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BB073602D0, 16 bytes long.
 Data: <&#216;WxL&#246;           > D8 57 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BB073600F0, 16 bytes long.
 Data: <P xL&#246;           > 50 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BB0735FD30, 16 bytes long.
 Data: <0 xL&#246;           > 30 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BB0735FCE0, 16 bytes long.
 Data: <&#224; xL&#246;           > E0 02 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BB0735F9C0, 16 bytes long.
 Data: <  xL&#246;           > 10 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BB073601E0, 16 bytes long.
 Data: <p xL&#246;           > 70 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BB0735FDD0, 16 bytes long.
 Data: < &#192;vL&#246;           > 18 C0 76 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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