Task 38601653

Name MCL1_A38_A29_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7650_0
Workunit 31556177
Created 9 Apr 2026, 16:02:04 UTC
Sent 9 Apr 2026, 16:02:10 UTC
Report deadline 14 Apr 2026, 16:02:10 UTC
Received 10 Apr 2026, 0:19:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 3 hours 42 min 7 sec
CPU time 3 hours 26 min 52 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 479.43 MB
Peak swap size 12.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:25:33 (11100): wrapper (7.9.26016): starting
15:25:33 (11100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A29_0.pdb
QB_A38_A29_0.xml
QB_A38_A29.inpcrd
QB_A38_A29_input.yaml
QB_A38_A29.pdb
QB_A38_A29.prmtop
QB_A38_A29_sys.xml
run.bat
run.sh
15:25:34 (11100): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:25:34 (11100): 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\1\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\1\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
19:07:03 (11100): C:/Windows/system32/cmd.exe exited; CPU time 12412.609375
19:07:03 (11100): 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: 165625713 bytes.
Dumping objects ->
{3835564} normal block at 0x000001A813D31E70, 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 0x000001A813D31CB0, 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 0x000001A813D31E00, 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 0x000001A813D31850, 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 0x000001A813D31D90, 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 0x000001A813E282C0, 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 0x000001A813EB4C10, 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 0x000001A81219D8D0, 8 bytes long.
 Data: <    &#168;   > 00 00 11 12 A8 01 00 00 
{3834699} normal block at 0x000001A813EB4EC0, 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 0x000001A81219D9C0, 8 bytes long.
 Data: < G&#235; &#168;   > 90 47 EB 13 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001A812191240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A812192110, 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 0x000001A8121A4C20, 16 bytes long.
 Data: <&#216;[  &#168;           > D8 5B 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A8121A4AE0, 16 bytes long.
 Data: <&#176;[  &#168;           > B0 5B 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A8121A0570, 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 0x000001A8121A52B0, 16 bytes long.
 Data: < [  &#168;           > 88 5B 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A8121A4B80, 16 bytes long.
 Data: <`[  &#168;           > 60 5B 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A8121A48B0, 16 bytes long.
 Data: <8[  &#168;           > 38 5B 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A8121A5120, 16 bytes long.
 Data: < [  &#168;           > 10 5B 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A81218EB20, 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 0x000001A8121A4A90, 16 bytes long.
 Data: <    &#168;           > 98 00 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8121A01B0, 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 0x000001A8121A4860, 16 bytes long.
 Data: <p   &#168;           > 70 00 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A8121A47C0, 16 bytes long.
 Data: <H   &#168;           > 48 00 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A8121A4810, 16 bytes long.
 Data: <    &#168;           > 20 00 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A8121A50D0, 16 bytes long.
 Data: <&#248;&#255;  &#168;           > F8 FF 19 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A8121A49F0, 16 bytes long.
 Data: <&#208;&#255;  &#168;           > D0 FF 19 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8121A45E0, 16 bytes long.
 Data: <&#168;&#255;  &#168;           > A8 FF 19 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A8121A0210, 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 0x000001A8121A4540, 16 bytes long.
 Data: < &#255;  &#168;           > 80 FF 19 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A81219FF80, 320 bytes long.
 Data: <@E  &#168;       &#168;   > 40 45 1A 12 A8 01 00 00 10 02 1A 12 A8 01 00 00 
{271} normal block at 0x000001A8121A5080, 16 bytes long.
 Data: <&#240;Z  &#168;           > F0 5A 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A8121A5260, 16 bytes long.
 Data: <&#200;Z  &#168;           > C8 5A 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A8121A0ED0, 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 0x000001A8121A44F0, 16 bytes long.
 Data: <&#160;Z  &#168;           > A0 5A 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A8121A0E70, 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 0x000001A8121A5170, 16 bytes long.
 Data: <&#232;Y  &#168;           > E8 59 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A8121A4770, 16 bytes long.
 Data: <&#192;Y  &#168;           > C0 59 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A8121A49A0, 16 bytes long.
 Data: < Y  &#168;           > 98 59 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A8121A4B30, 16 bytes long.
 Data: <pY  &#168;           > 70 59 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A8121A46D0, 16 bytes long.
 Data: <HY  &#168;           > 48 59 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A8121A4720, 16 bytes long.
 Data: < Y  &#168;           > 20 59 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A8121A4680, 16 bytes long.
 Data: < &#235;  &#168;           > 90 EB 18 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A81218EB90, 40 bytes long.
 Data: < F  &#168;   &#192;&#130;&#226; &#168;   > 80 46 1A 12 A8 01 00 00 C0 82 E2 13 A8 01 00 00 
{257} normal block at 0x000001A8121A53F0, 16 bytes long.
 Data: < Y  &#168;           > 00 59 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A8121A5030, 16 bytes long.
 Data: <&#216;X  &#168;           > D8 58 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A8121A09F0, 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 0x000001A8121A4900, 16 bytes long.
 Data: <&#176;X  &#168;           > B0 58 1A 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001A8121A58B0, 992 bytes long.
 Data: < I  &#168;   &#240;	  &#168;   > 00 49 1A 12 A8 01 00 00 F0 09 1A 12 A8 01 00 00 
{89} normal block at 0x000001A8121A0510, 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 0x000001A81219CE30, 16 bytes long.
 Data: <P&#195;  &#168;           > 50 C3 18 12 A8 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001A81218C350, 40 bytes long.
 Data: <0&#206;  &#168;       &#168;   > 30 CE 19 12 A8 01 00 00 10 05 1A 12 A8 01 00 00 
{66} normal block at 0x000001A81219DA10, 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 0x000001A81219D3D0, 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 0x000001A81219DB50, 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 0x000001A81219D600, 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 0x000001A81219D060, 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 0x000001A81219D970, 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 0x000001A81219DB00, 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 0x000001A81219D5B0, 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 0x000001A81219CFC0, 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 0x000001A81219D510, 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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