Task 38623408

Name MCL1_A35_A41_r0_5-QUICO_ATM_OpenFF_MCL1-5-6-RND8245_0
Workunit 31574024
Created 21 Apr 2026, 12:12:46 UTC
Sent 21 Apr 2026, 12:12:48 UTC
Report deadline 26 Apr 2026, 12:12:48 UTC
Received 21 Apr 2026, 14:32:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 2 hours 19 min 40 sec
CPU time 2 hours 24 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.84 MB
Peak swap size 12.61 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:21:21 (15588): wrapper (7.9.26016): starting
14:21:21 (15588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A41_0.pdb
QB_A35_A41_0.xml
QB_A35_A41.inpcrd
QB_A35_A41_input.yaml
QB_A35_A41.pdb
QB_A35_A41.prmtop
QB_A35_A41_sys.xml
run.bat
run.sh
14:21:22 (15588): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:21:22 (15588): 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\8\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\8\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
16:38:46 (15588): C:/Windows/system32/cmd.exe exited; CPU time 8693.250000
16:38:46 (15588): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 104439069 bytes.
Dumping objects ->
{3835332} normal block at 0x00000218CB0F1560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x00000218CB0F0D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x00000218CB0F11E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x00000218CB0F12C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x00000218CB0F1020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x00000218CB19B130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000218CB1914E0, 160 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) : {3835243} normal block at 0x00000218C94680E0, 8 bytes long.
 Data: <  &#248;&#202;    > 00 00 F8 CA 18 02 00 00 
{3834597} normal block at 0x00000218CB190EC0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000218C9467A50, 8 bytes long.
 Data: <&#160;E &#203;    > A0 45 12 CB 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000218C9471130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000218C946D920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000218C9472B20, 16 bytes long.
 Data: <h7G&#201;            > 68 37 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000218C9472AD0, 16 bytes long.
 Data: <@7G&#201;            > 40 37 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000218C946E3B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000218C9472A80, 16 bytes long.
 Data: < 7G&#201;            > 18 37 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000218C94729E0, 16 bytes long.
 Data: <&#240;6G&#201;            > F0 36 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000218C9472850, 16 bytes long.
 Data: <&#200;6G&#201;            > C8 36 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000218C9472800, 16 bytes long.
 Data: <&#160;6G&#201;            > A0 36 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000218C946C320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000218C9472670, 16 bytes long.
 Data: <&#184;&#181;E&#201;            > B8 B5 45 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000218C946DED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000218C9472620, 16 bytes long.
 Data: < &#181;E&#201;            > 90 B5 45 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000218C94720D0, 16 bytes long.
 Data: <h&#181;E&#201;            > 68 B5 45 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000218C9472260, 16 bytes long.
 Data: <@&#181;E&#201;            > 40 B5 45 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000218C9472E90, 16 bytes long.
 Data: < &#181;E&#201;            > 18 B5 45 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000218C94722B0, 16 bytes long.
 Data: <&#240;&#180;E&#201;            > F0 B4 45 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000218C9472C10, 16 bytes long.
 Data: <&#200;&#180;E&#201;            > C8 B4 45 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000218C946DBD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000218C9472BC0, 16 bytes long.
 Data: <&#160;&#180;E&#201;            > A0 B4 45 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000218C945B4A0, 320 bytes long.
 Data: <&#192;+G&#201;    &#208;&#219;F&#201;    > C0 2B 47 C9 18 02 00 00 D0 DB 46 C9 18 02 00 00 
{279} normal block at 0x00000218C94726C0, 16 bytes long.
 Data: < 6G&#201;            > 80 36 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000218C9472E40, 16 bytes long.
 Data: <X6G&#201;            > 58 36 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000218C946E8F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000218C94724E0, 16 bytes long.
 Data: <06G&#201;            > 30 36 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000218C946E1D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000218C94725D0, 16 bytes long.
 Data: <x5G&#201;            > 78 35 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218C9472490, 16 bytes long.
 Data: <P5G&#201;            > 50 35 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000218C9472D50, 16 bytes long.
 Data: <(5G&#201;            > 28 35 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000218C94728A0, 16 bytes long.
 Data: < 5G&#201;            > 00 35 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000218C9472580, 16 bytes long.
 Data: <&#216;4G&#201;            > D8 34 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000218C9472350, 16 bytes long.
 Data: <&#176;4G&#201;            > B0 34 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000218C9472EE0, 16 bytes long.
 Data: <&#176;&#194;F&#201;            > B0 C2 46 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000218C946C2B0, 40 bytes long.
 Data: <&#224;.G&#201;    0&#177; &#203;    > E0 2E 47 C9 18 02 00 00 30 B1 19 CB 18 02 00 00 
{265} normal block at 0x00000218C9472440, 16 bytes long.
 Data: < 4G&#201;            > 90 34 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000218C9472940, 16 bytes long.
 Data: <h4G&#201;            > 68 34 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000218C946E710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000218C94723F0, 16 bytes long.
 Data: <@4G&#201;            > 40 34 47 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000218C9473440, 992 bytes long.
 Data: <&#240;#G&#201;     &#231;F&#201;    > F0 23 47 C9 18 02 00 00 10 E7 46 C9 18 02 00 00 
{97} normal block at 0x00000218C946DB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000218C9468310, 16 bytes long.
 Data: <P&#197;F&#201;            > 50 C5 46 C9 18 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000218C946C550, 40 bytes long.
 Data: < &#131;F&#201;    p&#219;F&#201;    > 10 83 46 C9 18 02 00 00 70 DB 46 C9 18 02 00 00 
{74} normal block at 0x00000218C9467A00, 16 bytes long.
 Data: < &#234;&#181;1&#246;           > 80 EA B5 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000218C9467910, 16 bytes long.
 Data: <@&#233;&#181;1&#246;           > 40 E9 B5 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000218C9467820, 16 bytes long.
 Data: <&#248;W&#178;1&#246;           > F8 57 B2 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000218C9467FA0, 16 bytes long.
 Data: <&#216;W&#178;1&#246;           > D8 57 B2 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000218C9467500, 16 bytes long.
 Data: <P &#178;1&#246;           > 50 04 B2 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000218C9467730, 16 bytes long.
 Data: <0 &#178;1&#246;           > 30 04 B2 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000218C94677D0, 16 bytes long.
 Data: <&#224; &#178;1&#246;           > E0 02 B2 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000218C94675F0, 16 bytes long.
 Data: <  &#178;1&#246;           > 10 04 B2 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000218C9467AF0, 16 bytes long.
 Data: <p &#178;1&#246;           > 70 04 B2 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000218C9467EB0, 16 bytes long.
 Data: < &#192;&#176;1&#246;           > 18 C0 B0 31 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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