Task 38610995

Name MCL1_A22_A24_r0_2-QUICO_ATM_OpenFF_MCL1-3-6-RND9725_1
Workunit 31563793
Created 15 Apr 2026, 14:53:43 UTC
Sent 15 Apr 2026, 14:54:02 UTC
Report deadline 20 Apr 2026, 14:54:02 UTC
Received 15 Apr 2026, 16:59:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594998
Run time 2 hours 5 min 25 sec
CPU time 2 hours 6 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,038.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 524.18 MB
Peak swap size 12.70 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:55:53 (140332): wrapper (7.9.26016): starting
09:55:53 (140332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
09:55:54 (140332): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:55:54 (140332): 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 'M:\00_boinc\31416\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 'M:\00_boinc\31416\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
11:58:47 (140332): C:/Windows/system32/cmd.exe exited; CPU time 7613.578125
11:58:47 (140332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 213315685 bytes.
Dumping objects ->
{3835626} normal block at 0x000001BE84E21750, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835615} normal block at 0x000001BE85026650, 32 bytes long.
 Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835604} normal block at 0x000001BE85026E30, 32 bytes long.
 Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C 
{3835593} normal block at 0x000001BE85025ED0, 32 bytes long.
 Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835582} normal block at 0x000001BE84E21050, 48 bytes long.
 Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69 
{3835551} normal block at 0x000001BE84E20F00, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835540} normal block at 0x000001BE85039F00, 180 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) : {3835537} normal block at 0x000001BE8324B740, 8 bytes long.
 Data: <  "&#131;&#190;   > 00 00 22 83 BE 01 00 00 
{3834754} normal block at 0x000001BE85039B40, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833995} normal block at 0x000001BE8324B100, 8 bytes long.
 Data: <   &#133;&#190;   > 80 99 06 85 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000001BE8325B700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001BE832443C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x000001BE832593D0, 16 bytes long.
 Data: <x&#155;%&#131;&#190;           > 78 9B 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001BE832588E0, 16 bytes long.
 Data: <P&#155;%&#131;&#190;           > 50 9B 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001BE832528C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x000001BE83258E80, 16 bytes long.
 Data: <(&#155;%&#131;&#190;           > 28 9B 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001BE83259380, 16 bytes long.
 Data: < &#155;%&#131;&#190;           > 00 9B 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001BE83258890, 16 bytes long.
 Data: <&#216;&#154;%&#131;&#190;           > D8 9A 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001BE83259290, 16 bytes long.
 Data: <&#176;&#154;%&#131;&#190;           > B0 9A 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001BE83253A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x000001BE832591F0, 16 bytes long.
 Data: < *$&#131;&#190;           > 18 2A 24 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001BE83252500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x000001BE83259330, 16 bytes long.
 Data: <&#240;)$&#131;&#190;           > F0 29 24 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001BE83259420, 16 bytes long.
 Data: <&#200;)$&#131;&#190;           > C8 29 24 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BE83258D40, 16 bytes long.
 Data: <&#160;)$&#131;&#190;           > A0 29 24 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BE83259790, 16 bytes long.
 Data: <x)$&#131;&#190;           > 78 29 24 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BE83259150, 16 bytes long.
 Data: <P)$&#131;&#190;           > 50 29 24 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BE83258C00, 16 bytes long.
 Data: <()$&#131;&#190;           > 28 29 24 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BE83252320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x000001BE83258A70, 16 bytes long.
 Data: < )$&#131;&#190;           > 00 29 24 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BE83242900, 320 bytes long.
 Data: <p&#138;%&#131;&#190;    #%&#131;&#190;   > 70 8A 25 83 BE 01 00 00 20 23 25 83 BE 01 00 00 
{293} normal block at 0x000001BE832596F0, 16 bytes long.
 Data: < &#154;%&#131;&#190;           > 90 9A 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BE83258E30, 16 bytes long.
 Data: <h&#154;%&#131;&#190;           > 68 9A 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BE83252020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x000001BE832596A0, 16 bytes long.
 Data: <@&#154;%&#131;&#190;           > 40 9A 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BE83252860, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x000001BE83259010, 16 bytes long.
 Data: <  %&#131;&#190;           > 88 99 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BE83259650, 16 bytes long.
 Data: <` %&#131;&#190;           > 60 99 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BE83258FC0, 16 bytes long.
 Data: <8 %&#131;&#190;           > 38 99 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BE83258D90, 16 bytes long.
 Data: <  %&#131;&#190;           > 10 99 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE83258BB0, 16 bytes long.
 Data: <&#232; %&#131;&#190;           > E8 98 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BE83259600, 16 bytes long.
 Data: <&#192; %&#131;&#190;           > C0 98 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BE83258F70, 16 bytes long.
 Data: <&#240;<%&#131;&#190;           > F0 3C 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BE83253CF0, 40 bytes long.
 Data: <p %&#131;&#190;     &#226;&#132;&#190;   > 70 8F 25 83 BE 01 00 00 00 0F E2 84 BE 01 00 00 
{279} normal block at 0x000001BE83259100, 16 bytes long.
 Data: <&#160; %&#131;&#190;           > A0 98 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BE832594C0, 16 bytes long.
 Data: <x %&#131;&#190;           > 78 98 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BE832521A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x000001BE83258B10, 16 bytes long.
 Data: <P %&#131;&#190;           > 50 98 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BE83259850, 992 bytes long.
 Data: < &#139;%&#131;&#190;   &#160;!%&#131;&#190;   > 10 8B 25 83 BE 01 00 00 A0 21 25 83 BE 01 00 00 
{111} normal block at 0x000001BE83251FC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x000001BE8324BBF0, 16 bytes long.
 Data: < ?%&#131;&#190;           > 20 3F 25 83 BE 01 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x000001BE83253F20, 40 bytes long.
 Data: <&#240;&#187;$&#131;&#190;   &#192; %&#131;&#190;   > F0 BB 24 83 BE 01 00 00 C0 1F 25 83 BE 01 00 00 
{88} normal block at 0x000001BE8324B6A0, 16 bytes long.
 Data: < &#234;&#165; &#246;           > 80 EA A5 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001BE8324BB50, 16 bytes long.
 Data: <@&#233;&#165; &#246;           > 40 E9 A5 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001BE8324B060, 16 bytes long.
 Data: <&#248;W&#162; &#246;           > F8 57 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001BE8324B420, 16 bytes long.
 Data: <&#216;W&#162; &#246;           > D8 57 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001BE8324B600, 16 bytes long.
 Data: <P &#162; &#246;           > 50 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001BE8324B9C0, 16 bytes long.
 Data: <0 &#162; &#246;           > 30 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001BE8324BE70, 16 bytes long.
 Data: <&#224; &#162; &#246;           > E0 02 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001BE8324BA10, 16 bytes long.
 Data: <  &#162; &#246;           > 10 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001BE8324B240, 16 bytes long.
 Data: <p &#162; &#246;           > 70 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001BE8324B920, 16 bytes long.
 Data: < &#192;&#160; &#246;           > 18 C0 A0 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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