Task 38612272

Name MCL1_A13_A22_r0_4-QUICO_ATM_OpenFF_MCL1-4-6-RND0677_1
Workunit 31564890
Created 16 Apr 2026, 5:07:34 UTC
Sent 16 Apr 2026, 5:07:39 UTC
Report deadline 21 Apr 2026, 5:07:39 UTC
Received 16 Apr 2026, 14:36:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 4 hours 52 min 52 sec
CPU time 4 hours 21 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.44 MB
Peak swap size 12.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:32:02 (9564): wrapper (7.9.26016): starting
04:32:02 (9564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
04:32:03 (9564): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:32:03 (9564): 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
09:24:13 (9564): C:/Windows/system32/cmd.exe exited; CPU time 15704.609375
09:24:13 (9564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 207897897 bytes.
Dumping objects ->
{3835568} normal block at 0x000001FF39B82F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001FF39B83300, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001FF39B82EA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000001FF39B83140, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001FF39B82E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x000001FF3B7D8740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001FF39BA9B20, 235 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) : {3835479} normal block at 0x000001FF39B7D6F0, 8 bytes long.
 Data: <  &#244;9&#255;   > 00 00 F4 39 FF 01 00 00 
{3834703} normal block at 0x000001FF39B6DC60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001FF39B7D060, 8 bytes long.
 Data: < &#213;&#182;9&#255;   > 00 D5 B6 39 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FF39B71440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FF39B72260, 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 0x000001FF39B842B0, 16 bytes long.
 Data: <&#232;O&#184;9&#255;           > E8 4F B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF39B84580, 16 bytes long.
 Data: <&#192;O&#184;9&#255;           > C0 4F B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF39B81110, 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 0x000001FF39B844E0, 16 bytes long.
 Data: < O&#184;9&#255;           > 98 4F B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF39B847B0, 16 bytes long.
 Data: <pO&#184;9&#255;           > 70 4F B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF39B83E50, 16 bytes long.
 Data: <HO&#184;9&#255;           > 48 4F B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF39B83F40, 16 bytes long.
 Data: < O&#184;9&#255;           > 20 4F B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF39B6C470, 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 0x000001FF39B83EA0, 16 bytes long.
 Data: <h&#240;&#182;9&#255;           > 68 F0 B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF39B80B10, 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 0x000001FF39B84260, 16 bytes long.
 Data: <@&#240;&#182;9&#255;           > 40 F0 B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF39B84170, 16 bytes long.
 Data: < &#240;&#182;9&#255;           > 18 F0 B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FF39B84490, 16 bytes long.
 Data: <&#240;&#239;&#182;9&#255;           > F0 EF B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF39B83AE0, 16 bytes long.
 Data: <&#200;&#239;&#182;9&#255;           > C8 EF B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF39B83A90, 16 bytes long.
 Data: <&#160;&#239;&#182;9&#255;           > A0 EF B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FF39B84440, 16 bytes long.
 Data: <x&#239;&#182;9&#255;           > 78 EF B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF39B80F30, 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 0x000001FF39B84210, 16 bytes long.
 Data: <P&#239;&#182;9&#255;           > 50 EF B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF39B6EF50, 320 bytes long.
 Data: < B&#184;9&#255;   0 &#184;9&#255;   > 10 42 B8 39 FF 01 00 00 30 0F B8 39 FF 01 00 00 
{273} normal block at 0x000001FF39B84120, 16 bytes long.
 Data: < O&#184;9&#255;           > 00 4F B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF39B83A40, 16 bytes long.
 Data: <&#216;N&#184;9&#255;           > D8 4E B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF39B80E70, 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 0x000001FF39B84030, 16 bytes long.
 Data: <&#176;N&#184;9&#255;           > B0 4E B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF39B81170, 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 0x000001FF39B843A0, 16 bytes long.
 Data: <&#248;M&#184;9&#255;           > F8 4D B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF39B83E00, 16 bytes long.
 Data: <&#208;M&#184;9&#255;           > D0 4D B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FF39B84300, 16 bytes long.
 Data: <&#168;M&#184;9&#255;           > A8 4D B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF39B83900, 16 bytes long.
 Data: < M&#184;9&#255;           > 80 4D B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF39B84530, 16 bytes long.
 Data: <XM&#184;9&#255;           > 58 4D B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FF39B84850, 16 bytes long.
 Data: <0M&#184;9&#255;           > 30 4D B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF39B840D0, 16 bytes long.
 Data: < &#225;&#182;9&#255;           > 20 E1 B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FF39B6E120, 40 bytes long.
 Data: <&#208;@&#184;9&#255;   @&#135;};&#255;   > D0 40 B8 39 FF 01 00 00 40 87 7D 3B FF 01 00 00 
{259} normal block at 0x000001FF39B84760, 16 bytes long.
 Data: < M&#184;9&#255;           > 10 4D B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FF39B83FE0, 16 bytes long.
 Data: <&#232;L&#184;9&#255;           > E8 4C B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FF39B81290, 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 0x000001FF39B841C0, 16 bytes long.
 Data: <&#192;L&#184;9&#255;           > C0 4C B8 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001FF39B84CC0, 992 bytes long.
 Data: <&#192;A&#184;9&#255;     &#184;9&#255;   > C0 41 B8 39 FF 01 00 00 90 12 B8 39 FF 01 00 00 
{91} normal block at 0x000001FF39B80FF0, 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 0x000001FF39B7D380, 16 bytes long.
 Data: < &#174;&#182;9&#255;           > 80 AE B6 39 FF 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001FF39B6AE80, 40 bytes long.
 Data: < &#211;&#183;9&#255;   &#240; &#184;9&#255;   > 80 D3 B7 39 FF 01 00 00 F0 0F B8 39 FF 01 00 00 
{68} normal block at 0x000001FF39B7D560, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF39B7D510, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF39B7DA10, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF39B7D790, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF39B7CE80, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF39B7D470, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FF39B7D010, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FF39B7D330, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FF39B7DB00, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FF39B7D2E0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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