Task 38609892

Name MCL1_A36_A22_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND4050_1
Workunit 31562879
Created 15 Apr 2026, 4:01:50 UTC
Sent 15 Apr 2026, 4:02:00 UTC
Report deadline 20 Apr 2026, 4:02:00 UTC
Received 15 Apr 2026, 13:07:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631624
Run time 1 hours 39 min 58 sec
CPU time 1 hours 5 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.39 MB
Peak swap size 12.82 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:41:03 (85360): wrapper (7.9.26016): starting
02:41:03 (85360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A22_0.pdb
QB_A36_A22_0.xml
QB_A36_A22.inpcrd
QB_A36_A22_input.yaml
QB_A36_A22.pdb
QB_A36_A22.prmtop
QB_A36_A22_sys.xml
run.bat
run.sh
02:41:04 (85360): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:41:04 (85360): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835225} normal block at 0x000001EDF2FCB1F0, 8 bytes long.
 Data: <        > 00 00 F7 F2 ED 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001EDF4B25390, 1080 bytes long.
 Data: < '              > E8 27 01 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EDF2FC0240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:48:25 (40080): wrapper (7.9.26016): starting
06:48:25 (40080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
08:06:57 (40080): C:/Windows/system32/cmd.exe exited; CPU time 1809.000000
08:06:57 (40080): 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: 96905350 bytes.
Dumping objects ->
{3849996} normal block at 0x00000167282012C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849985} normal block at 0x0000016728200AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849974} normal block at 0x0000016728201170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849963} normal block at 0x0000016728200DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849952} normal block at 0x0000016728200D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849921} normal block at 0x00000167282F78B0, 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) : {3849908} normal block at 0x000001672650DFB0, 8 bytes long.
 Data: <  &#248;'g   > 00 00 F8 27 67 01 00 00 
{3848638} normal block at 0x000001672650E640, 8 bytes long.
 Data: <p&#178;0(g   > 70 B2 30 28 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000167265026E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016726501AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000016726516470, 16 bytes long.
 Data: <&#232;sQ&g           > E8 73 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016726516F60, 16 bytes long.
 Data: <&#192;sQ&g           > C0 73 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016726510970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000016726516F10, 16 bytes long.
 Data: < sQ&g           > 98 73 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016726516880, 16 bytes long.
 Data: <psQ&g           > 70 73 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016726516920, 16 bytes long.
 Data: <HsQ&g           > 48 73 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016726516D80, 16 bytes long.
 Data: < sQ&g           > 20 73 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016726512210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000167265168D0, 16 bytes long.
 Data: <&#184;8P&g           > B8 38 50 26 67 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016726510850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000016726516E20, 16 bytes long.
 Data: < 8P&g           > 90 38 50 26 67 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016726516790, 16 bytes long.
 Data: <h8P&g           > 68 38 50 26 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000167265166A0, 16 bytes long.
 Data: <@8P&g           > 40 38 50 26 67 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016726516EC0, 16 bytes long.
 Data: < 8P&g           > 18 38 50 26 67 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016726516AB0, 16 bytes long.
 Data: <&#240;7P&g           > F0 37 50 26 67 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016726516BA0, 16 bytes long.
 Data: <&#200;7P&g           > C8 37 50 26 67 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000167265100D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000167265167E0, 16 bytes long.
 Data: <&#160;7P&g           > A0 37 50 26 67 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000167265037A0, 320 bytes long.
 Data: <&#224;gQ&g   &#208; Q&g   > E0 67 51 26 67 01 00 00 D0 00 51 26 67 01 00 00 
{273} normal block at 0x0000016726516740, 16 bytes long.
 Data: < sQ&g           > 00 73 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000167265166F0, 16 bytes long.
 Data: <&#216;rQ&g           > D8 72 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016726510310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000016726516B50, 16 bytes long.
 Data: <&#176;rQ&g           > B0 72 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016726510EB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000016726516650, 16 bytes long.
 Data: <&#248;qQ&g           > F8 71 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016726516560, 16 bytes long.
 Data: <&#208;qQ&g           > D0 71 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016726516DD0, 16 bytes long.
 Data: <&#168;qQ&g           > A8 71 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016726516510, 16 bytes long.
 Data: < qQ&g           > 80 71 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016726516600, 16 bytes long.
 Data: <XqQ&g           > 58 71 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000167265165B0, 16 bytes long.
 Data: <0qQ&g           > 30 71 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016726516A60, 16 bytes long.
 Data: <p Q&g           > 70 1F 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016726511F70, 40 bytes long.
 Data: <`jQ&g   &#176;x/(g   > 60 6A 51 26 67 01 00 00 B0 78 2F 28 67 01 00 00 
{259} normal block at 0x0000016726516240, 16 bytes long.
 Data: < qQ&g           > 10 71 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016726516100, 16 bytes long.
 Data: <&#232;pQ&g           > E8 70 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000167265102B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000167265161F0, 16 bytes long.
 Data: <&#192;pQ&g           > C0 70 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000167265170C0, 992 bytes long.
 Data: <&#240;aQ&g   &#176; Q&g   > F0 61 51 26 67 01 00 00 B0 02 51 26 67 01 00 00 
{91} normal block at 0x0000016726510CD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001672650E370, 16 bytes long.
 Data: <`#Q&g           > 60 23 51 26 67 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000016726512360, 40 bytes long.
 Data: <p&#227;P&g   &#208; Q&g   > 70 E3 50 26 67 01 00 00 D0 0C 51 26 67 01 00 00 
{68} normal block at 0x000001672650E5F0, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001672650EC80, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001672650DDD0, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001672650DF10, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001672650E5A0, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001672650ECD0, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001672650EA00, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001672650EAA0, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001672650EA50, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001672650E0F0, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 03 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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