Task 38630371

Name MCL1_RE_A10_A36_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND2478_0
Workunit 31579663
Created 25 Apr 2026, 12:39:41 UTC
Sent 25 Apr 2026, 12:39:57 UTC
Report deadline 30 Apr 2026, 12:39:57 UTC
Received 25 Apr 2026, 15:23:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641876
Run time 2 hours 42 min 56 sec
CPU time 2 hours 39 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,744.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.05 MB
Peak swap size 9.68 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:41:20 (20980): wrapper (7.9.26016): starting
14:41:20 (20980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A36_0.pdb
QB_A10_A36_0.xml
QB_A10_A36.inpcrd
QB_A10_A36_input.yaml
QB_A10_A36.pdb
QB_A10_A36.prmtop
QB_A10_A36_sys.xml
run.bat
run.sh
14:41:21 (20980): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:41:21 (20980): 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\7\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\7\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
17:23:03 (20980): C:/Windows/system32/cmd.exe exited; CPU time 9595.015625
17:23:03 (20980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 176360231 bytes.
Dumping objects ->
{3835293} normal block at 0x0000015B1CA194E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000015B1CA192B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000015B1CA18980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835260} normal block at 0x0000015B1CA19470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000015B1CA19780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835218} normal block at 0x0000015B1E846940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000015B1C9E0EC0, 255 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) : {3835204} normal block at 0x0000015B1C9ED180, 8 bytes long.
 Data: <  &#238; [   > 00 00 EE 1C 5B 01 00 00 
{3834587} normal block at 0x0000015B1C9E0D80, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000015B1C9EDC70, 8 bytes long.
 Data: < &#215;  [   > 10 D7 9D 1C 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000015B1C9E1640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015B1C9E1AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000015B1C9F56C0, 16 bytes long.
 Data: <&#216;f&#159; [           > D8 66 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015B1C9F5B20, 16 bytes long.
 Data: <&#176;f&#159; [           > B0 66 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015B1C9F1400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000015B1C9F5E90, 16 bytes long.
 Data: < f&#159; [           > 88 66 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015B1C9F5E40, 16 bytes long.
 Data: <`f&#159; [           > 60 66 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015B1C9F5530, 16 bytes long.
 Data: <8f&#159; [           > 38 66 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015B1C9F5DF0, 16 bytes long.
 Data: < f&#159; [           > 10 66 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015B1C9F3880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000015B1C9F58F0, 16 bytes long.
 Data: <H &#158; [           > 48 07 9E 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015B1C9F1640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000015B1C9F6020, 16 bytes long.
 Data: <  &#158; [           > 20 07 9E 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015B1C9F6160, 16 bytes long.
 Data: <&#248; &#158; [           > F8 06 9E 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015B1C9F62F0, 16 bytes long.
 Data: <&#208; &#158; [           > D0 06 9E 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015B1C9F55D0, 16 bytes long.
 Data: <&#168; &#158; [           > A8 06 9E 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015B1C9F5B70, 16 bytes long.
 Data: <  &#158; [           > 80 06 9E 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015B1C9F5800, 16 bytes long.
 Data: <X &#158; [           > 58 06 9E 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015B1C9F1100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000015B1C9F5D50, 16 bytes long.
 Data: <0 &#158; [           > 30 06 9E 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015B1C9E0630, 320 bytes long.
 Data: <P]&#159; [     &#159; [   > 50 5D 9F 1C 5B 01 00 00 00 11 9F 1C 5B 01 00 00 
{275} normal block at 0x0000015B1C9F5EE0, 16 bytes long.
 Data: <&#240;e&#159; [           > F0 65 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015B1C9F5850, 16 bytes long.
 Data: <&#200;e&#159; [           > C8 65 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015B1C9F09E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000015B1C9F6250, 16 bytes long.
 Data: <&#160;e&#159; [           > A0 65 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015B1C9F0BC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000015B1C9F5FD0, 16 bytes long.
 Data: <&#232;d&#159; [           > E8 64 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015B1C9F6110, 16 bytes long.
 Data: <&#192;d&#159; [           > C0 64 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015B1C9F62A0, 16 bytes long.
 Data: < d&#159; [           > 98 64 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015B1C9F58A0, 16 bytes long.
 Data: <pd&#159; [           > 70 64 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015B1C9F54E0, 16 bytes long.
 Data: <Hd&#159; [           > 48 64 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015B1C9F5F30, 16 bytes long.
 Data: < d&#159; [           > 20 64 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015B1C9F5DA0, 16 bytes long.
 Data: <0>&#159; [           > 30 3E 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015B1C9F3E30, 40 bytes long.
 Data: <&#160;]&#159; [   @i&#132; [   > A0 5D 9F 1C 5B 01 00 00 40 69 84 1E 5B 01 00 00 
{261} normal block at 0x0000015B1C9F60C0, 16 bytes long.
 Data: < d&#159; [           > 00 64 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015B1C9F53F0, 16 bytes long.
 Data: <&#216;c&#159; [           > D8 63 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015B1C9F0980, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000015B1C9F61B0, 16 bytes long.
 Data: <&#176;c&#159; [           > B0 63 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015B1C9F63B0, 992 bytes long.
 Data: <&#176;a&#159; [    	&#159; [   > B0 61 9F 1C 5B 01 00 00 80 09 9F 1C 5B 01 00 00 
{93} normal block at 0x0000015B1C9F12E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000015B1C9ED9A0, 16 bytes long.
 Data: <&#208;9&#159; [           > D0 39 9F 1C 5B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000015B1C9F39D0, 40 bytes long.
 Data: <&#160;&#217;&#158; [   &#224; &#159; [   > A0 D9 9E 1C 5B 01 00 00 E0 12 9F 1C 5B 01 00 00 
{70} normal block at 0x0000015B1C9EDB30, 16 bytes long.
 Data: < &#234;&#183; &#247;           > 80 EA B7 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015B1C9ED1D0, 16 bytes long.
 Data: <@&#233;&#183; &#247;           > 40 E9 B7 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015B1C9ED720, 16 bytes long.
 Data: <&#248;W&#180; &#247;           > F8 57 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015B1C9ED360, 16 bytes long.
 Data: <&#216;W&#180; &#247;           > D8 57 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015B1C9ED6D0, 16 bytes long.
 Data: <P &#180; &#247;           > 50 04 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015B1C9ED3B0, 16 bytes long.
 Data: <0 &#180; &#247;           > 30 04 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015B1C9ED0E0, 16 bytes long.
 Data: <&#224; &#180; &#247;           > E0 02 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015B1C9ED4A0, 16 bytes long.
 Data: <  &#180; &#247;           > 10 04 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015B1C9EDDB0, 16 bytes long.
 Data: <p &#180; &#247;           > 70 04 B4 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015B1C9EDAE0, 16 bytes long.
 Data: < &#192;&#178; &#247;           > 18 C0 B2 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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