Task 38624182

Name MCL1_A41_A06_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND1994_0
Workunit 31574648
Created 22 Apr 2026, 14:10:09 UTC
Sent 22 Apr 2026, 14:10:14 UTC
Report deadline 27 Apr 2026, 14:10:14 UTC
Received 23 Apr 2026, 5:02:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 3 hours 6 min 43 sec
CPU time 3 hours 1 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.66 MB
Peak swap size 8.04 GB
Peak disk usage 3.36 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:57:02 (17836): wrapper (7.9.26016): starting
03:57:02 (17836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A06_0.pdb
QB_A41_A06_0.xml
QB_A41_A06.inpcrd
QB_A41_A06_input.yaml
QB_A41_A06.pdb
QB_A41_A06.prmtop
QB_A41_A06_sys.xml
run.bat
run.sh
03:57:03 (17836): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:57:03 (17836): 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\1\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\1\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
07:02:48 (17836): C:/Windows/system32/cmd.exe exited; CPU time 10903.796875
07:02:48 (17836): 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: 187996551 bytes.
Dumping objects ->
{3835342} normal block at 0x000001B14ACD84E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000001B14ACD8B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001B14ACD8940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x000001B14ACD8710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001B148EC4E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x000001B14ACE6F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001B14ACFC800, 100 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) : {3835253} normal block at 0x000001B148EBD850, 8 bytes long.
 Data: <  ?I&#177;   > 00 00 3F 49 B1 01 00 00 
{3834590} normal block at 0x000001B14ACFD2A0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001B148EBDDF0, 8 bytes long.
 Data: <P&#215;&#234;H&#177;   > 50 D7 EA 48 B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B148EB1180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B148EB2770, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001B148EC6100, 16 bytes long.
 Data: <&#184;g&#236;H&#177;           > B8 67 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B148EC55C0, 16 bytes long.
 Data: < g&#236;H&#177;           > 90 67 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B148EC1600, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001B148EC5930, 16 bytes long.
 Data: <hg&#236;H&#177;           > 68 67 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B148EC6240, 16 bytes long.
 Data: <@g&#236;H&#177;           > 40 67 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B148EC62E0, 16 bytes long.
 Data: < g&#236;H&#177;           > 18 67 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B148EC5B10, 16 bytes long.
 Data: <&#240;f&#236;H&#177;           > F0 66 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B148EC4D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001B148EC59D0, 16 bytes long.
 Data: <  &#235;H&#177;           > 88 07 EB 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B148EC1300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001B148EC60B0, 16 bytes long.
 Data: <` &#235;H&#177;           > 60 07 EB 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B148EC61F0, 16 bytes long.
 Data: <8 &#235;H&#177;           > 38 07 EB 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B148EC6380, 16 bytes long.
 Data: <  &#235;H&#177;           > 10 07 EB 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B148EC57A0, 16 bytes long.
 Data: <&#232; &#235;H&#177;           > E8 06 EB 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B148EC5A70, 16 bytes long.
 Data: <&#192; &#235;H&#177;           > C0 06 EB 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B148EC6010, 16 bytes long.
 Data: <  &#235;H&#177;           > 98 06 EB 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B148EC0BE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001B148EC6330, 16 bytes long.
 Data: <p &#235;H&#177;           > 70 06 EB 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B148EB0670, 320 bytes long.
 Data: <0c&#236;H&#177;   &#224; &#236;H&#177;   > 30 63 EC 48 B1 01 00 00 E0 0B EC 48 B1 01 00 00 
{272} normal block at 0x000001B148EC5F20, 16 bytes long.
 Data: <&#208;f&#236;H&#177;           > D0 66 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B148EC5570, 16 bytes long.
 Data: <&#168;f&#236;H&#177;           > A8 66 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B148EC15A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001B148EC58E0, 16 bytes long.
 Data: < f&#236;H&#177;           > 80 66 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B148EC1660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001B148EC6290, 16 bytes long.
 Data: <&#200;e&#236;H&#177;           > C8 65 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B148EC5AC0, 16 bytes long.
 Data: <&#160;e&#236;H&#177;           > A0 65 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B148EC5DE0, 16 bytes long.
 Data: <xe&#236;H&#177;           > 78 65 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B148EC5980, 16 bytes long.
 Data: <Pe&#236;H&#177;           > 50 65 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B148EC5E80, 16 bytes long.
 Data: <(e&#236;H&#177;           > 28 65 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B148EC5ED0, 16 bytes long.
 Data: < e&#236;H&#177;           > 00 65 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B148EC61A0, 16 bytes long.
 Data: <&#160;I&#236;H&#177;           > A0 49 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B148EC49A0, 40 bytes long.
 Data: <&#160;a&#236;H&#177;    o&#206;J&#177;   > A0 61 EC 48 B1 01 00 00 00 6F CE 4A B1 01 00 00 
{258} normal block at 0x000001B148EC5750, 16 bytes long.
 Data: <&#224;d&#236;H&#177;           > E0 64 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B148EC5A20, 16 bytes long.
 Data: <&#184;d&#236;H&#177;           > B8 64 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B148EC1420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001B148EC5700, 16 bytes long.
 Data: < d&#236;H&#177;           > 90 64 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B148EC6490, 992 bytes long.
 Data: < W&#236;H&#177;     &#236;H&#177;   > 00 57 EC 48 B1 01 00 00 20 14 EC 48 B1 01 00 00 
{90} normal block at 0x000001B148EC12A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001B148EBDA30, 16 bytes long.
 Data: <&#192;H&#236;H&#177;           > C0 48 EC 48 B1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B148EC48C0, 40 bytes long.
 Data: <0&#218;&#235;H&#177;   &#160; &#236;H&#177;   > 30 DA EB 48 B1 01 00 00 A0 12 EC 48 B1 01 00 00 
{67} normal block at 0x000001B148EBDCB0, 16 bytes long.
 Data: < &#234;&#254; &#246;           > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B148EBDBC0, 16 bytes long.
 Data: <@&#233;&#254; &#246;           > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B148EBDB70, 16 bytes long.
 Data: <&#248;W&#251; &#246;           > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B148EBD800, 16 bytes long.
 Data: <&#216;W&#251; &#246;           > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B148EBD580, 16 bytes long.
 Data: <P &#251; &#246;           > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B148EBD490, 16 bytes long.
 Data: <0 &#251; &#246;           > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B148EBD2B0, 16 bytes long.
 Data: <&#224; &#251; &#246;           > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B148EBDF80, 16 bytes long.
 Data: <  &#251; &#246;           > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B148EBDC60, 16 bytes long.
 Data: <p &#251; &#246;           > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B148EBD7B0, 16 bytes long.
 Data: < &#192;&#249; &#246;           > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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