Task 38609041

Name MCL1_A37_A11_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND8165_0
Workunit 31562189
Created 14 Apr 2026, 20:32:57 UTC
Sent 14 Apr 2026, 20:33:09 UTC
Report deadline 19 Apr 2026, 20:33:09 UTC
Received 15 Apr 2026, 19:07:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649326
Run time 1 hours 38 min 43 sec
CPU time 1 hours 27 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,986.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.35 MB
Peak swap size 3.85 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:29:47 (22584): wrapper (7.9.26016): starting
18:29:47 (22584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
run.bat
run.sh
18:29:48 (22584): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:29:48 (22584): 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
20:07:31 (22584): C:/Windows/system32/cmd.exe exited; CPU time 5227.171875
20:07:31 (22584): 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: 111682311 bytes.
Dumping objects ->
{3835526} normal block at 0x00000206BA30A400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x00000206BA30A240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x00000206BA309AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x00000206BA30A710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x00000206BA309C20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x00000206BBE05920, 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) : {3835438} normal block at 0x00000206BA2DE930, 8 bytes long.
 Data: <  +&#186;    > 00 00 2B BA 06 02 00 00 
{3833963} normal block at 0x00000206BA2DE840, 8 bytes long.
 Data: < K&#233;&#187;    > 80 4B E9 BB 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000206BA2D1C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000206BA2D2BC0, 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 0x00000206BA2E67B0, 16 bytes long.
 Data: < y.&#186;            > 08 79 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000206BA2E7250, 16 bytes long.
 Data: <&#224;x.&#186;            > E0 78 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000206BA2E0290, 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 0x00000206BA2E6AD0, 16 bytes long.
 Data: <&#184;x.&#186;            > B8 78 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000206BA2E71B0, 16 bytes long.
 Data: < x.&#186;            > 90 78 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000206BA2E6990, 16 bytes long.
 Data: <hx.&#186;            > 68 78 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000206BA2E7160, 16 bytes long.
 Data: <@x.&#186;            > 40 78 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000206BA2E25D0, 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 0x00000206BA2E70C0, 16 bytes long.
 Data: <&#216; .&#186;            > D8 1B 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000206BA2E0EF0, 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 0x00000206BA2E7070, 16 bytes long.
 Data: <&#176; .&#186;            > B0 1B 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000206BA2E7020, 16 bytes long.
 Data: <  .&#186;            > 88 1B 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000206BA2E73E0, 16 bytes long.
 Data: <` .&#186;            > 60 1B 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000206BA2E6940, 16 bytes long.
 Data: <8 .&#186;            > 38 1B 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000206BA2E6DA0, 16 bytes long.
 Data: <  .&#186;            > 10 1B 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000206BA2E6D50, 16 bytes long.
 Data: <&#232; .&#186;            > E8 1A 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000206BA2E0D10, 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 0x00000206BA2E7200, 16 bytes long.
 Data: <&#192; .&#186;            > C0 1A 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000206BA2E1AC0, 320 bytes long.
 Data: < r.&#186;      .&#186;    > 00 72 2E BA 06 02 00 00 10 0D 2E BA 06 02 00 00 
{277} normal block at 0x00000206BA2E6760, 16 bytes long.
 Data: < x.&#186;            > 20 78 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000206BA2E6B70, 16 bytes long.
 Data: <&#248;w.&#186;            > F8 77 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000206BA2E0770, 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 0x00000206BA2E6EE0, 16 bytes long.
 Data: <&#208;w.&#186;            > D0 77 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000206BA2E0050, 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 0x00000206BA2E6670, 16 bytes long.
 Data: < w.&#186;            > 18 77 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000206BA2E7520, 16 bytes long.
 Data: <&#240;v.&#186;            > F0 76 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000206BA2E72A0, 16 bytes long.
 Data: <&#200;v.&#186;            > C8 76 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000206BA2E6C60, 16 bytes long.
 Data: <&#160;v.&#186;            > A0 76 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000206BA2E6F80, 16 bytes long.
 Data: <xv.&#186;            > 78 76 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000206BA2E6620, 16 bytes long.
 Data: <Pv.&#186;            > 50 76 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000206BA2E6E40, 16 bytes long.
 Data: < '.&#186;            > 90 27 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000206BA2E2790, 40 bytes long.
 Data: <@n.&#186;     Y&#224;&#187;    > 40 6E 2E BA 06 02 00 00 20 59 E0 BB 06 02 00 00 
{263} normal block at 0x00000206BA2E6A80, 16 bytes long.
 Data: <0v.&#186;            > 30 76 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000206BA2E6F30, 16 bytes long.
 Data: < v.&#186;            > 08 76 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000206BA2E0A70, 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 0x00000206BA2E6FD0, 16 bytes long.
 Data: <&#224;u.&#186;            > E0 75 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000206BA2E75E0, 992 bytes long.
 Data: <&#208;o.&#186;    p .&#186;    > D0 6F 2E BA 06 02 00 00 70 0A 2E BA 06 02 00 00 
{95} normal block at 0x00000206BA2E0DD0, 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 0x00000206BA2DEBB0, 16 bytes long.
 Data: < $.&#186;            > 80 24 2E BA 06 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000206BA2E2480, 40 bytes long.
 Data: <&#176;&#235;-&#186;    &#208; .&#186;    > B0 EB 2D BA 06 02 00 00 D0 0D 2E BA 06 02 00 00 
{72} normal block at 0x00000206BA2DE890, 16 bytes long.
 Data: < &#234;T&#231;&#246;           > 80 EA 54 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000206BA2DEB60, 16 bytes long.
 Data: <@&#233;T&#231;&#246;           > 40 E9 54 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000206BA2DDF80, 16 bytes long.
 Data: <&#248;WQ&#231;&#246;           > F8 57 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000206BA2DE430, 16 bytes long.
 Data: <&#216;WQ&#231;&#246;           > D8 57 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000206BA2DDDA0, 16 bytes long.
 Data: <P Q&#231;&#246;           > 50 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000206BA2DE3E0, 16 bytes long.
 Data: <0 Q&#231;&#246;           > 30 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000206BA2DDDF0, 16 bytes long.
 Data: <&#224; Q&#231;&#246;           > E0 02 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000206BA2DE750, 16 bytes long.
 Data: <  Q&#231;&#246;           > 10 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000206BA2DDF30, 16 bytes long.
 Data: <p Q&#231;&#246;           > 70 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000206BA2DE110, 16 bytes long.
 Data: < &#192;O&#231;&#246;           > 18 C0 4F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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