Task 38600912

Name MCL1_A14_A29_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND8308_0
Workunit 31555562
Created 9 Apr 2026, 8:27:15 UTC
Sent 9 Apr 2026, 8:27:26 UTC
Report deadline 14 Apr 2026, 8:27:26 UTC
Received 9 Apr 2026, 16:27:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 3 hours 45 min 12 sec
CPU time 3 hours 11 min 40 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 461.14 MB
Peak swap size 12.63 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:30:50 (15508): wrapper (7.9.26016): starting
07:30:50 (15508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A29_0.pdb
QB_A14_A29_0.xml
QB_A14_A29.inpcrd
QB_A14_A29_input.yaml
QB_A14_A29.pdb
QB_A14_A29.prmtop
QB_A14_A29_sys.xml
run.bat
run.sh
07:30:52 (15508): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:30:52 (15508): 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
11:15:27 (15508): C:/Windows/system32/cmd.exe exited; CPU time 11500.562500
11:15:27 (15508): 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: 168887997 bytes.
Dumping objects ->
{3835564} normal block at 0x0000013BE4A81930, 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 0x0000013BE4A81CB0, 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 0x0000013BE4A81850, 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 0x0000013BE4A81E70, 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 0x0000013BE4A81A80, 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 0x0000013BE4B73960, 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 0x0000013BE4C04EC0, 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 0x0000013BE2F4D970, 8 bytes long.
 Data: <  &#240;&#226;;   > 00 00 F0 E2 3B 01 00 00 
{3834699} normal block at 0x0000013BE2F54290, 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 0x0000013BE2F4DAB0, 8 bytes long.
 Data: <@J&#192;&#228;;   > 40 4A C0 E4 3B 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000013BE2F40F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013BE2F415F0, 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 0x0000013BE2F54F90, 16 bytes long.
 Data: <&#216;[&#245;&#226;;           > D8 5B F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013BE2F55030, 16 bytes long.
 Data: <&#176;[&#245;&#226;;           > B0 5B F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013BE2F50930, 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 0x0000013BE2F549A0, 16 bytes long.
 Data: < [&#245;&#226;;           > 88 5B F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013BE2F547C0, 16 bytes long.
 Data: <`[&#245;&#226;;           > 60 5B F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013BE2F54680, 16 bytes long.
 Data: <8[&#245;&#226;;           > 38 5B F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013BE2F54E50, 16 bytes long.
 Data: < [&#245;&#226;;           > 10 5B F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013BE2F3E430, 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 0x0000013BE2F54630, 16 bytes long.
 Data: <  &#245;&#226;;           > 98 00 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013BE2F50AB0, 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 0x0000013BE2F54DB0, 16 bytes long.
 Data: <p &#245;&#226;;           > 70 00 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013BE2F54B30, 16 bytes long.
 Data: <H &#245;&#226;;           > 48 00 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013BE2F54900, 16 bytes long.
 Data: <  &#245;&#226;;           > 20 00 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013BE2F54E00, 16 bytes long.
 Data: <&#248;&#255;&#244;&#226;;           > F8 FF F4 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013BE2F545E0, 16 bytes long.
 Data: <&#208;&#255;&#244;&#226;;           > D0 FF F4 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013BE2F55440, 16 bytes long.
 Data: <&#168;&#255;&#244;&#226;;           > A8 FF F4 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013BE2F506F0, 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 0x0000013BE2F54D10, 16 bytes long.
 Data: < &#255;&#244;&#226;;           > 80 FF F4 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013BE2F4FF80, 320 bytes long.
 Data: < M&#245;&#226;;   &#240; &#245;&#226;;   > 10 4D F5 E2 3B 01 00 00 F0 06 F5 E2 3B 01 00 00 
{271} normal block at 0x0000013BE2F54770, 16 bytes long.
 Data: <&#240;Z&#245;&#226;;           > F0 5A F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013BE2F54F40, 16 bytes long.
 Data: <&#200;Z&#245;&#226;;           > C8 5A F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013BE2F50150, 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 0x0000013BE2F546D0, 16 bytes long.
 Data: <&#160;Z&#245;&#226;;           > A0 5A F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013BE2F505D0, 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 0x0000013BE2F548B0, 16 bytes long.
 Data: <&#232;Y&#245;&#226;;           > E8 59 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013BE2F54CC0, 16 bytes long.
 Data: <&#192;Y&#245;&#226;;           > C0 59 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013BE2F54860, 16 bytes long.
 Data: < Y&#245;&#226;;           > 98 59 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013BE2F54720, 16 bytes long.
 Data: <pY&#245;&#226;;           > 70 59 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013BE2F54A40, 16 bytes long.
 Data: <HY&#245;&#226;;           > 48 59 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013BE2F544F0, 16 bytes long.
 Data: < Y&#245;&#226;;           > 20 59 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013BE2F55350, 16 bytes long.
 Data: <&#160;&#228;&#243;&#226;;           > A0 E4 F3 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013BE2F3E4A0, 40 bytes long.
 Data: <PS&#245;&#226;;   `9&#183;&#228;;   > 50 53 F5 E2 3B 01 00 00 60 39 B7 E4 3B 01 00 00 
{257} normal block at 0x0000013BE2F54590, 16 bytes long.
 Data: < Y&#245;&#226;;           > 00 59 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013BE2F54540, 16 bytes long.
 Data: <&#216;X&#245;&#226;;           > D8 58 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000013BE2F50810, 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 0x0000013BE2F551C0, 16 bytes long.
 Data: <&#176;X&#245;&#226;;           > B0 58 F5 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000013BE2F558B0, 992 bytes long.
 Data: <&#192;Q&#245;&#226;;     &#245;&#226;;   > C0 51 F5 E2 3B 01 00 00 10 08 F5 E2 3B 01 00 00 
{89} normal block at 0x0000013BE2F50ED0, 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 0x0000013BE2F4D290, 16 bytes long.
 Data: <P&#195;&#243;&#226;;           > 50 C3 F3 E2 3B 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000013BE2F3C350, 40 bytes long.
 Data: < &#210;&#244;&#226;;   &#208; &#245;&#226;;   > 90 D2 F4 E2 3B 01 00 00 D0 0E F5 E2 3B 01 00 00 
{66} normal block at 0x0000013BE2F4D920, 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 0x0000013BE2F4D150, 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 0x0000013BE2F4D560, 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 0x0000013BE2F4D330, 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 0x0000013BE2F4D4C0, 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 0x0000013BE2F4D9C0, 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 0x0000013BE2F4D600, 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 0x0000013BE2F4CCA0, 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 0x0000013BE2F4D740, 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 0x0000013BE2F4CDE0, 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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