Task 38610410

Name MCL1_A16_A11_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND6449_0
Workunit 31563318
Created 15 Apr 2026, 9:41:03 UTC
Sent 15 Apr 2026, 9:41:13 UTC
Report deadline 20 Apr 2026, 9:41:13 UTC
Received 16 Apr 2026, 6:05:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 5 hours 19 min 13 sec
CPU time 5 hours 19 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 508.34 MB
Peak swap size 18.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
02:50:31 (3388): wrapper (7.9.26016): starting
02:50:31 (3388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
02:50:33 (3388): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:50:33 (3388): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
08:04:54 (3388): C:/Windows/system32/cmd.exe exited; CPU time 19153.875000
08:04:54 (3388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 576145103 bytes.
Dumping objects ->
{3835280} normal block at 0x0000026262507F80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x00000262642F3B40, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x00000262642F3D20, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x00000262642F4C80, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x00000262642F46E0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x00000262625084C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x000002626252EB80, 140 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) : {3835191} normal block at 0x00000262624D9F20, 8 bytes long.
 Data: <  Jbb   > 00 00 4A 62 62 02 00 00 
{3834554} normal block at 0x000002626252FE30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000262624D9930, 8 bytes long.
 Data: <&#160;83db   > A0 38 33 64 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000262624E3AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000262624CB470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000262624E56C0, 16 bytes long.
 Data: <&#216;\Nbb           > D8 5C 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000262624E57B0, 16 bytes long.
 Data: <&#176;\Nbb           > B0 5C 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000262624DFD20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000262624E5080, 16 bytes long.
 Data: < \Nbb           > 88 5C 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000262624E5670, 16 bytes long.
 Data: <`\Nbb           > 60 5C 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000262624E5580, 16 bytes long.
 Data: <8\Nbb           > 38 5C 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000262624E4EA0, 16 bytes long.
 Data: < \Nbb           > 10 5C 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000262624DE060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000262624E5530, 16 bytes long.
 Data: < &#232;Lbb           > 88 E8 4C 62 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000262624DFBA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000262624E4C20, 16 bytes long.
 Data: <`&#232;Lbb           > 60 E8 4C 62 62 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000262624E4C70, 16 bytes long.
 Data: <8&#232;Lbb           > 38 E8 4C 62 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000262624E54E0, 16 bytes long.
 Data: < &#232;Lbb           > 10 E8 4C 62 62 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000262624E53F0, 16 bytes long.
 Data: <&#232;&#231;Lbb           > E8 E7 4C 62 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000262624E55D0, 16 bytes long.
 Data: <&#192;&#231;Lbb           > C0 E7 4C 62 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000262624E4BD0, 16 bytes long.
 Data: < &#231;Lbb           > 98 E7 4C 62 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000262624DFC60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000262624E52B0, 16 bytes long.
 Data: <p&#231;Lbb           > 70 E7 4C 62 62 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000262624CE770, 320 bytes long.
 Data: <&#176;RNbb   `&#252;Mbb   > B0 52 4E 62 62 02 00 00 60 FC 4D 62 62 02 00 00 
{270} normal block at 0x00000262624E4E50, 16 bytes long.
 Data: <&#240;[Nbb           > F0 5B 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000262624E5760, 16 bytes long.
 Data: <&#200;[Nbb           > C8 5B 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000262624DF9C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000262624E58A0, 16 bytes long.
 Data: <&#160;[Nbb           > A0 5B 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000262624DF480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000262624E5260, 16 bytes long.
 Data: <&#232;ZNbb           > E8 5A 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000262624E5350, 16 bytes long.
 Data: <&#192;ZNbb           > C0 5A 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000262624E58F0, 16 bytes long.
 Data: < ZNbb           > 98 5A 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000262624E5210, 16 bytes long.
 Data: <pZNbb           > 70 5A 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000262624E51C0, 16 bytes long.
 Data: <HZNbb           > 48 5A 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000262624E4A40, 16 bytes long.
 Data: < ZNbb           > 20 5A 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000262624E5490, 16 bytes long.
 Data: <&#160;&#222;Mbb           > A0 DE 4D 62 62 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000262624DDEA0, 40 bytes long.
 Data: < TNbb   &#192;&#132;Pbb   > 90 54 4E 62 62 02 00 00 C0 84 50 62 62 02 00 00 
{256} normal block at 0x00000262624E5300, 16 bytes long.
 Data: < ZNbb           > 00 5A 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000262624E5440, 16 bytes long.
 Data: <&#216;YNbb           > D8 59 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000262624DFF00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000262624E4B80, 16 bytes long.
 Data: <&#176;YNbb           > B0 59 4E 62 62 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000262624E59B0, 992 bytes long.
 Data: < KNbb    &#255;Mbb   > 80 4B 4E 62 62 02 00 00 00 FF 4D 62 62 02 00 00 
{88} normal block at 0x00000262624DFAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000262624D93E0, 16 bytes long.
 Data: <P&#221;Mbb           > 50 DD 4D 62 62 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000262624DDD50, 40 bytes long.
 Data: <&#224;&#147;Mbb   &#224;&#250;Mbb   > E0 93 4D 62 62 02 00 00 E0 FA 4D 62 62 02 00 00 
{65} normal block at 0x00000262624D9340, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000262624D98E0, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000262624D9E30, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000262624D9CF0, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000262624DA010, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000262624D9570, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000262624D92F0, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000262624D92A0, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000262624D9CA0, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000262624D9B60, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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