Task 38599778

Name MCL1_A26_A08_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND7379_1
Workunit 31554553
Created 8 Apr 2026, 21:01:18 UTC
Sent 8 Apr 2026, 21:01:29 UTC
Report deadline 13 Apr 2026, 21:01:29 UTC
Received 8 Apr 2026, 23:26:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 2 hours 23 min 1 sec
CPU time 2 hours 18 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.05 MB
Peak swap size 8.07 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:02:13 (2716): wrapper (7.9.26016): starting
17:02:13 (2716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
17:02:14 (2716): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:02:14 (2716): 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\21\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\21\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
19:24:35 (2716): C:/Windows/system32/cmd.exe exited; CPU time 8281.843750
19:24:35 (2716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 169608531 bytes.
Dumping objects ->
{3835219} normal block at 0x00000245309562B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000024530956470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x00000245309564E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000024530956240, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000024530955FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000024532569200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000002453257EEE0, 102 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) : {3835130} normal block at 0x000002453094E0A0, 8 bytes long.
 Data: <   0E   > 00 00 8D 30 45 02 00 00 
{3834528} normal block at 0x000002453257F510, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002453094EB40, 8 bytes long.
 Data: <`U\2E   > 60 55 5C 32 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000024530941830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024530942480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000024530956CA0, 16 bytes long.
 Data: <&#216; &#149;0E           > D8 10 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000245309570B0, 16 bytes long.
 Data: <&#176; &#149;0E           > B0 10 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024530952200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000024530956C50, 16 bytes long.
 Data: <  &#149;0E           > 88 10 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024530956BB0, 16 bytes long.
 Data: <` &#149;0E           > 60 10 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024530956B10, 16 bytes long.
 Data: <8 &#149;0E           > 38 10 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000245309568E0, 16 bytes long.
 Data: <  &#149;0E           > 10 10 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024530956080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000245309572E0, 16 bytes long.
 Data: <8 &#148;0E           > 38 0B 94 30 45 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024530951B40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000024530956890, 16 bytes long.
 Data: <  &#148;0E           > 10 0B 94 30 45 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024530957560, 16 bytes long.
 Data: <&#232; &#148;0E           > E8 0A 94 30 45 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024530956750, 16 bytes long.
 Data: <&#192; &#148;0E           > C0 0A 94 30 45 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024530956930, 16 bytes long.
 Data: <  &#148;0E           > 98 0A 94 30 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024530957060, 16 bytes long.
 Data: <p &#148;0E           > 70 0A 94 30 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024530957510, 16 bytes long.
 Data: <H &#148;0E           > 48 0A 94 30 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000245309515A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000024530956AC0, 16 bytes long.
 Data: <  &#148;0E           > 20 0A 94 30 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024530940A20, 320 bytes long.
 Data: <&#192;j&#149;0E   &#160; &#149;0E   > C0 6A 95 30 45 02 00 00 A0 15 95 30 45 02 00 00 
{269} normal block at 0x00000245309567F0, 16 bytes long.
 Data: <&#240; &#149;0E           > F0 0F 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024530956840, 16 bytes long.
 Data: <&#200; &#149;0E           > C8 0F 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024530951A20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000245309571F0, 16 bytes long.
 Data: <&#160; &#149;0E           > A0 0F 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024530951C00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000024530957010, 16 bytes long.
 Data: <&#232; &#149;0E           > E8 0E 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000245309574C0, 16 bytes long.
 Data: <&#192; &#149;0E           > C0 0E 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024530956A20, 16 bytes long.
 Data: <  &#149;0E           > 98 0E 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000245309569D0, 16 bytes long.
 Data: <p &#149;0E           > 70 0E 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000245309575B0, 16 bytes long.
 Data: <H &#149;0E           > 48 0E 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024530956B60, 16 bytes long.
 Data: <  &#149;0E           > 20 0E 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024530956D40, 16 bytes long.
 Data: <&#192;^&#149;0E           > C0 5E 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024530955EC0, 40 bytes long.
 Data: <@m&#149;0E    &#146;V2E   > 40 6D 95 30 45 02 00 00 00 92 56 32 45 02 00 00 
{255} normal block at 0x0000024530956A70, 16 bytes long.
 Data: <  &#149;0E           > 00 0E 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024530957470, 16 bytes long.
 Data: <&#216; &#149;0E           > D8 0D 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024530951540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000024530956C00, 16 bytes long.
 Data: <&#176; &#149;0E           > B0 0D 95 30 45 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000024530950DB0, 992 bytes long.
 Data: < l&#149;0E   @ &#149;0E   > 00 6C 95 30 45 02 00 00 40 15 95 30 45 02 00 00 
{87} normal block at 0x0000024530952320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002453094EAF0, 16 bytes long.
 Data: <&#176;&#191;&#147;0E           > B0 BF 93 30 45 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002453093BFB0, 40 bytes long.
 Data: <&#240;&#234;&#148;0E    #&#149;0E   > F0 EA 94 30 45 02 00 00 20 23 95 30 45 02 00 00 
{64} normal block at 0x000002453094DCE0, 16 bytes long.
 Data: < &#234;&#146;#&#246;           > 80 EA 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002453094DDD0, 16 bytes long.
 Data: <@&#233;&#146;#&#246;           > 40 E9 92 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002453094E960, 16 bytes long.
 Data: <&#248;W #&#246;           > F8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002453094E190, 16 bytes long.
 Data: <&#216;W #&#246;           > D8 57 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002453094E8C0, 16 bytes long.
 Data: <P  #&#246;           > 50 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002453094E780, 16 bytes long.
 Data: <0  #&#246;           > 30 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002453094E320, 16 bytes long.
 Data: <&#224;  #&#246;           > E0 02 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002453094DC40, 16 bytes long.
 Data: <   #&#246;           > 10 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002453094EA00, 16 bytes long.
 Data: <p  #&#246;           > 70 04 8F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002453094E690, 16 bytes long.
 Data: < &#192; #&#246;           > 18 C0 8D 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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