Task 38620374

Name MCL1_A08_A06_r0_5-QUICO_ATM_OpenFF_MCL1-0-6-RND0317_2
Workunit 31560139
Created 19 Apr 2026, 8:03:54 UTC
Sent 19 Apr 2026, 8:04:08 UTC
Report deadline 24 Apr 2026, 8:04:08 UTC
Received 19 Apr 2026, 12:57:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 1 hours 58 min 1 sec
CPU time 1 hours 58 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.03 MB
Peak swap size 12.78 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:02:47 (22080): wrapper (7.9.26016): starting
07:02:47 (22080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
07:02:48 (22080): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:02:48 (22080): 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
08:56:59 (22080): C:/Windows/system32/cmd.exe exited; CPU time 7081.968750
08:56:59 (22080): 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: 148564111 bytes.
Dumping objects ->
{3835632} normal block at 0x0000019B0B7DCB70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835621} normal block at 0x0000019B0B7DD120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x0000019B0B7DD0B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835599} normal block at 0x0000019B0B7DCE10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x0000019B0B7DCA20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835557} normal block at 0x0000019B0D48E110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000019B0D4EEC10, 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) : {3835543} normal block at 0x0000019B0B7AE2F0, 8 bytes long.
 Data: <  _ &#155;   > 00 00 5F 0D 9B 01 00 00 
{3834738} normal block at 0x0000019B0D4EEB60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x0000019B0B7AE340, 8 bytes long.
 Data: < &#218;y &#155;   > 90 DA 79 0B 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000019B0B7A14C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000019B0B7A26C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000019B0B7B60D0, 16 bytes long.
 Data: <&#200;m{ &#155;           > C8 6D 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000019B0B7B6080, 16 bytes long.
 Data: <&#160;m{ &#155;           > A0 6D 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000019B0B7AFD10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000019B0B7B5C20, 16 bytes long.
 Data: <xm{ &#155;           > 78 6D 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000019B0B7B5BD0, 16 bytes long.
 Data: <Pm{ &#155;           > 50 6D 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019B0B7B66C0, 16 bytes long.
 Data: <(m{ &#155;           > 28 6D 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019B0B7B6670, 16 bytes long.
 Data: < m{ &#155;           > 00 6D 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019B0B7B42F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000019B0B7B6580, 16 bytes long.
 Data: <&#232;&#245;y &#155;           > E8 F5 79 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019B0B7B0370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000019B0B7B5EA0, 16 bytes long.
 Data: <&#192;&#245;y &#155;           > C0 F5 79 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019B0B7B6300, 16 bytes long.
 Data: < &#245;y &#155;           > 98 F5 79 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019B0B7B5B80, 16 bytes long.
 Data: <p&#245;y &#155;           > 70 F5 79 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019B0B7B5B30, 16 bytes long.
 Data: <H&#245;y &#155;           > 48 F5 79 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019B0B7B6620, 16 bytes long.
 Data: < &#245;y &#155;           > 20 F5 79 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019B0B7B6490, 16 bytes long.
 Data: <&#248;&#244;y &#155;           > F8 F4 79 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019B0B7B0310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000019B0B7B6170, 16 bytes long.
 Data: <&#208;&#244;y &#155;           > D0 F4 79 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019B0B79F4D0, 320 bytes long.
 Data: <pa{ &#155;     { &#155;   > 70 61 7B 0B 9B 01 00 00 10 03 7B 0B 9B 01 00 00 
{284} normal block at 0x0000019B0B7B5AE0, 16 bytes long.
 Data: <&#224;l{ &#155;           > E0 6C 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019B0B7B6A30, 16 bytes long.
 Data: <&#184;l{ &#155;           > B8 6C 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B0B7AFCB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000019B0B7B65D0, 16 bytes long.
 Data: < l{ &#155;           > 90 6C 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019B0B7B02B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000019B0B7B69E0, 16 bytes long.
 Data: <&#216;k{ &#155;           > D8 6B 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019B0B7B6940, 16 bytes long.
 Data: <&#176;k{ &#155;           > B0 6B 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019B0B7B6030, 16 bytes long.
 Data: < k{ &#155;           > 88 6B 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019B0B7B6990, 16 bytes long.
 Data: <`k{ &#155;           > 60 6B 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019B0B7B6440, 16 bytes long.
 Data: <8k{ &#155;           > 38 6B 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019B0B7B6120, 16 bytes long.
 Data: < k{ &#155;           > 10 6B 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019B0B7B68A0, 16 bytes long.
 Data: <&#224;?{ &#155;           > E0 3F 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019B0B7B3FE0, 40 bytes long.
 Data: <&#160;h{ &#155;    &#225;H &#155;   > A0 68 7B 0B 9B 01 00 00 10 E1 48 0D 9B 01 00 00 
{270} normal block at 0x0000019B0B7B61C0, 16 bytes long.
 Data: <&#240;j{ &#155;           > F0 6A 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019B0B7B6850, 16 bytes long.
 Data: <&#200;j{ &#155;           > C8 6A 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019B0B7AFFB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000019B0B7B5FE0, 16 bytes long.
 Data: <&#160;j{ &#155;           > A0 6A 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019B0B7B6AA0, 992 bytes long.
 Data: <&#224;_{ &#155;   &#176;&#255;z &#155;   > E0 5F 7B 0B 9B 01 00 00 B0 FF 7A 0B 9B 01 00 00 
{102} normal block at 0x0000019B0B7B04F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000019B0B7AE2A0, 16 bytes long.
 Data: < E{ &#155;           > 20 45 7B 0B 9B 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000019B0B7B4520, 40 bytes long.
 Data: <&#160;&#226;z &#155;   &#240; { &#155;   > A0 E2 7A 0B 9B 01 00 00 F0 04 7B 0B 9B 01 00 00 
{79} normal block at 0x0000019B0B7AE200, 16 bytes long.
 Data: < &#234; m&#246;           > 80 EA 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000019B0B7AD990, 16 bytes long.
 Data: <@&#233; m&#246;           > 40 E9 15 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000019B0B7ADE90, 16 bytes long.
 Data: <&#248;W m&#246;           > F8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000019B0B7AD7B0, 16 bytes long.
 Data: <&#216;W m&#246;           > D8 57 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000019B0B7AD760, 16 bytes long.
 Data: <P  m&#246;           > 50 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000019B0B7AE1B0, 16 bytes long.
 Data: <0  m&#246;           > 30 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000019B0B7AD530, 16 bytes long.
 Data: <&#224;  m&#246;           > E0 02 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019B0B7AE110, 16 bytes long.
 Data: <   m&#246;           > 10 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019B0B7AE070, 16 bytes long.
 Data: <p  m&#246;           > 70 04 12 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019B0B7ADDA0, 16 bytes long.
 Data: < &#192; m&#246;           > 18 C0 10 6D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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