Task 38607621

Name MCL1_A26_A35_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND8055_0
Workunit 31561080
Created 14 Apr 2026, 12:15:12 UTC
Sent 14 Apr 2026, 12:15:18 UTC
Report deadline 19 Apr 2026, 12:15:18 UTC
Received 14 Apr 2026, 14:37:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 2 hours 19 min 34 sec
CPU time 2 hours 19 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.47 MB
Peak swap size 8.11 GB
Peak disk usage 3.64 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:17:59 (26520): wrapper (7.9.26016): starting
14:17:59 (26520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
14:18:00 (26520): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:18:00 (26520): 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 'D:\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 'D:\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
16:35:46 (26520): C:/Windows/system32/cmd.exe exited; CPU time 8345.125000
16:35:46 (26520): 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: 133406299 bytes.
Dumping objects ->
{3835230} normal block at 0x000002975E8B0E80, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000002975E8B1350, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002975E8B13C0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000002975E8B0F60, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002975E8B14A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000002975E8DCE50, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000002975E93F270, 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) : {3835141} normal block at 0x000002975CC2D390, 8 bytes long.
 Data: <   ]&#151;   > 00 00 1C 5D 97 02 00 00 
{3834541} normal block at 0x000002975E93E8D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833960} normal block at 0x000002975CC2DB10, 8 bytes long.
 Data: < &#167;&#197;\&#151;   > 00 A7 C5 5C 97 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002975CC20980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002975CC21A30, 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 0x000002975CC35BC0, 16 bytes long.
 Data: <&#184;c&#195;\&#151;           > B8 63 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002975CC35B70, 16 bytes long.
 Data: < c&#195;\&#151;           > 90 63 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002975CC2F1A0, 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 0x000002975CC35210, 16 bytes long.
 Data: <hc&#195;\&#151;           > 68 63 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002975CC35530, 16 bytes long.
 Data: <@c&#195;\&#151;           > 40 63 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002975CC35B20, 16 bytes long.
 Data: < c&#195;\&#151;           > 18 63 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002975CC350D0, 16 bytes long.
 Data: <&#240;b&#195;\&#151;           > F0 62 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002975CC31000, 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 0x000002975CC352B0, 16 bytes long.
 Data: <H &#194;\&#151;           > 48 03 C2 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002975CC2F260, 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 0x000002975CC358A0, 16 bytes long.
 Data: <  &#194;\&#151;           > 20 03 C2 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002975CC351C0, 16 bytes long.
 Data: <&#248; &#194;\&#151;           > F8 02 C2 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002975CC35800, 16 bytes long.
 Data: <&#208; &#194;\&#151;           > D0 02 C2 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002975CC35710, 16 bytes long.
 Data: <&#168; &#194;\&#151;           > A8 02 C2 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002975CC35F80, 16 bytes long.
 Data: <  &#194;\&#151;           > 80 02 C2 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002975CC35170, 16 bytes long.
 Data: <X &#194;\&#151;           > 58 02 C2 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002975CC2F980, 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 0x000002975CC35A30, 16 bytes long.
 Data: <0 &#194;\&#151;           > 30 02 C2 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002975CC20230, 320 bytes long.
 Data: <0Z&#195;\&#151;    &#249;&#194;\&#151;   > 30 5A C3 5C 97 02 00 00 80 F9 C2 5C 97 02 00 00 
{273} normal block at 0x000002975CC35F30, 16 bytes long.
 Data: <&#208;b&#195;\&#151;           > D0 62 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002975CC359E0, 16 bytes long.
 Data: <&#168;b&#195;\&#151;           > A8 62 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002975CC2F0E0, 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 0x000002975CC35FD0, 16 bytes long.
 Data: < b&#195;\&#151;           > 80 62 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002975CC2F920, 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 0x000002975CC35940, 16 bytes long.
 Data: <&#200;a&#195;\&#151;           > C8 61 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002975CC35DA0, 16 bytes long.
 Data: <&#160;a&#195;\&#151;           > A0 61 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002975CC357B0, 16 bytes long.
 Data: <xa&#195;\&#151;           > 78 61 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002975CC35AD0, 16 bytes long.
 Data: <Pa&#195;\&#151;           > 50 61 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002975CC35CB0, 16 bytes long.
 Data: <(a&#195;\&#151;           > 28 61 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002975CC35A80, 16 bytes long.
 Data: < a&#195;\&#151;           > 00 61 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002975CC35850, 16 bytes long.
 Data: <  &#195;\&#151;           > 20 0F C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002975CC30F20, 40 bytes long.
 Data: <PX&#195;\&#151;   P&#206; ^&#151;   > 50 58 C3 5C 97 02 00 00 50 CE 8D 5E 97 02 00 00 
{259} normal block at 0x000002975CC35E90, 16 bytes long.
 Data: <&#224;`&#195;\&#151;           > E0 60 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002975CC35E40, 16 bytes long.
 Data: <&#184;`&#195;\&#151;           > B8 60 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002975CC2EF60, 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 0x000002975CC35990, 16 bytes long.
 Data: < `&#195;\&#151;           > 90 60 C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002975CC36090, 992 bytes long.
 Data: < Y&#195;\&#151;   `&#239;&#194;\&#151;   > 90 59 C3 5C 97 02 00 00 60 EF C2 5C 97 02 00 00 
{91} normal block at 0x000002975CC2FB00, 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 0x000002975CC2D0C0, 16 bytes long.
 Data: <&#208; &#195;\&#151;           > D0 0D C3 5C 97 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002975CC30DD0, 40 bytes long.
 Data: <&#192;&#208;&#194;\&#151;    &#251;&#194;\&#151;   > C0 D0 C2 5C 97 02 00 00 00 FB C2 5C 97 02 00 00 
{68} normal block at 0x000002975CC2D700, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 99 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002975CC2D890, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 99 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002975CC2DA70, 16 bytes long.
 Data: <&#248;W&#150; &#246;           > F8 57 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002975CC2D110, 16 bytes long.
 Data: <&#216;W&#150; &#246;           > D8 57 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002975CC2D570, 16 bytes long.
 Data: <P &#150; &#246;           > 50 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002975CC2D480, 16 bytes long.
 Data: <0 &#150; &#246;           > 30 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002975CC2CE90, 16 bytes long.
 Data: <&#224; &#150; &#246;           > E0 02 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002975CC2CC60, 16 bytes long.
 Data: <  &#150; &#246;           > 10 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002975CC2D020, 16 bytes long.
 Data: <p &#150; &#246;           > 70 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002975CC2D340, 16 bytes long.
 Data: < &#192;&#148; &#246;           > 18 C0 94 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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