Task 38602003

Name MCL1_A07_A31_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND2606_0
Workunit 31556483
Created 9 Apr 2026, 20:15:06 UTC
Sent 9 Apr 2026, 20:15:08 UTC
Report deadline 14 Apr 2026, 20:15:08 UTC
Received 9 Apr 2026, 22:06:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 1 hours 50 min 59 sec
CPU time 1 hours 50 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 522.64 MB
Peak swap size 12.61 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:15:47 (16344): wrapper (7.9.26016): starting
22:15:47 (16344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
22:15:48 (16344): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:15:48 (16344): 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
00:06:16 (16344): C:/Windows/system32/cmd.exe exited; CPU time 6602.406250
00:06:16 (16344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 93558667 bytes.
Dumping objects ->
{3835236} normal block at 0x0000019AC7474E30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000019AC7474EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000019AC7475140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000019AC56A5C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000019AC56A60D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000019AC741BD90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835148} normal block at 0x0000019AC569EA10, 8 bytes long.
 Data: <  b&#197;&#154;   > 00 00 62 C5 9A 01 00 00 
{3833961} normal block at 0x0000019AC569E0B0, 8 bytes long.
 Data: < OJ&#199;&#154;   > 20 4F 4A C7 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019AC5691F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019AC5692A30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000019AC56A6BE0, 16 bytes long.
 Data: < |j&#197;&#154;           > 08 7C 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019AC56A6730, 16 bytes long.
 Data: <&#224;{j&#197;&#154;           > E0 7B 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019AC56A1E00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000019AC56A67D0, 16 bytes long.
 Data: <&#184;{j&#197;&#154;           > B8 7B 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019AC56A6B40, 16 bytes long.
 Data: < {j&#197;&#154;           > 90 7B 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019AC56A7450, 16 bytes long.
 Data: <h{j&#197;&#154;           > 68 7B 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019AC56A6C30, 16 bytes long.
 Data: <@{j&#197;&#154;           > 40 7B 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019AC56A61B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000019AC56A6FA0, 16 bytes long.
 Data: <&#216;dj&#197;&#154;           > D8 64 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019AC56A1F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000019AC56A6E60, 16 bytes long.
 Data: <&#176;dj&#197;&#154;           > B0 64 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019AC56A6E10, 16 bytes long.
 Data: < dj&#197;&#154;           > 88 64 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019AC56A6C80, 16 bytes long.
 Data: <`dj&#197;&#154;           > 60 64 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019AC56A73B0, 16 bytes long.
 Data: <8dj&#197;&#154;           > 38 64 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019AC56A7310, 16 bytes long.
 Data: < dj&#197;&#154;           > 10 64 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019AC56A6D70, 16 bytes long.
 Data: <&#232;cj&#197;&#154;           > E8 63 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019AC56A2BE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000019AC56A6F50, 16 bytes long.
 Data: <&#192;cj&#197;&#154;           > C0 63 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019AC56A63C0, 320 bytes long.
 Data: <Poj&#197;&#154;   &#224;+j&#197;&#154;   > 50 6F 6A C5 9A 01 00 00 E0 2B 6A C5 9A 01 00 00 
{276} normal block at 0x0000019AC56A6820, 16 bytes long.
 Data: < {j&#197;&#154;           > 20 7B 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019AC56A66E0, 16 bytes long.
 Data: <&#248;zj&#197;&#154;           > F8 7A 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019AC56A2820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000019AC56A6AF0, 16 bytes long.
 Data: <&#208;zj&#197;&#154;           > D0 7A 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019AC56A2B20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000019AC56A7590, 16 bytes long.
 Data: < zj&#197;&#154;           > 18 7A 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019AC56A6AA0, 16 bytes long.
 Data: <&#240;yj&#197;&#154;           > F0 79 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019AC56A7540, 16 bytes long.
 Data: <&#200;yj&#197;&#154;           > C8 79 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019AC56A7360, 16 bytes long.
 Data: <&#160;yj&#197;&#154;           > A0 79 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019AC56A6DC0, 16 bytes long.
 Data: <xyj&#197;&#154;           > 78 79 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019AC56A7400, 16 bytes long.
 Data: <Pyj&#197;&#154;           > 50 79 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019AC56A7270, 16 bytes long.
 Data: <``j&#197;&#154;           > 60 60 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019AC56A6060, 40 bytes long.
 Data: <prj&#197;&#154;     A&#199;&#154;   > 70 72 6A C5 9A 01 00 00 90 BD 41 C7 9A 01 00 00 
{262} normal block at 0x0000019AC56A7220, 16 bytes long.
 Data: <0yj&#197;&#154;           > 30 79 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019AC56A6690, 16 bytes long.
 Data: < yj&#197;&#154;           > 08 79 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019AC56A2400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000019AC56A6F00, 16 bytes long.
 Data: <&#224;xj&#197;&#154;           > E0 78 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019AC56A78E0, 992 bytes long.
 Data: < oj&#197;&#154;    $j&#197;&#154;   > 00 6F 6A C5 9A 01 00 00 00 24 6A C5 9A 01 00 00 
{94} normal block at 0x0000019AC56A1E60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000019AC569DE80, 16 bytes long.
 Data: <&#160;^j&#197;&#154;           > A0 5E 6A C5 9A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019AC56A5EA0, 40 bytes long.
 Data: < &#222;i&#197;&#154;   ` j&#197;&#154;   > 80 DE 69 C5 9A 01 00 00 60 1E 6A C5 9A 01 00 00 
{71} normal block at 0x0000019AC569E150, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019AC569E830, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019AC569E4C0, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019AC569E330, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019AC569E240, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019AC569E470, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019AC569E010, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019AC569E3D0, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019AC569E740, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019AC569E380, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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