Task 38611907

Name MCL1_A08_A40_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND6659_2
Workunit 31562894
Created 16 Apr 2026, 0:48:52 UTC
Sent 16 Apr 2026, 0:49:10 UTC
Report deadline 21 Apr 2026, 0:49:10 UTC
Received 16 Apr 2026, 19:36:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 3 hours 25 min 54 sec
CPU time 3 hours 25 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 510.63 MB
Peak swap size 12.69 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:50:12 (26092): wrapper (7.9.26016): starting
17:50:12 (26092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
17:50:13 (26092): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:50:13 (26092): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
21:33:54 (26092): C:/Windows/system32/cmd.exe exited; CPU time 12354.890625
21:33:54 (26092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 430357947 bytes.
Dumping objects ->
{3835556} normal block at 0x00000179E28248E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x00000179E46353D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x00000179E46366F0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x00000179E4636B10, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x00000179E46356D0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x00000179E2824C60, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x00000179E288A480, 140 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) : {3835467} normal block at 0x00000179E281D050, 8 bytes long.
 Data: <  &#205;&#226;y   > 00 00 CD E2 79 01 00 00 
{3834691} normal block at 0x00000179E2889D30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000179E281DAA0, 8 bytes long.
 Data: < &#215; &#226;y   > 10 D7 80 E2 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000179E2810880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000179E2811DA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000179E2825510, 16 bytes long.
 Data: < f&#130;&#226;y           > 18 66 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000179E2826190, 16 bytes long.
 Data: <&#240;e&#130;&#226;y           > F0 65 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000179E2820A40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000179E2825BA0, 16 bytes long.
 Data: <&#200;e&#130;&#226;y           > C8 65 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000179E2825920, 16 bytes long.
 Data: <&#160;e&#130;&#226;y           > A0 65 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000179E28257E0, 16 bytes long.
 Data: <xe&#130;&#226;y           > 78 65 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000179E2826140, 16 bytes long.
 Data: <Pe&#130;&#226;y           > 50 65 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000179E2824A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000179E2825790, 16 bytes long.
 Data: <H  &#226;y           > 48 07 81 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000179E2820FE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000179E28260F0, 16 bytes long.
 Data: <   &#226;y           > 20 07 81 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000179E2825600, 16 bytes long.
 Data: <&#248;  &#226;y           > F8 06 81 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000179E2825F10, 16 bytes long.
 Data: <&#208;  &#226;y           > D0 06 81 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000179E2825E20, 16 bytes long.
 Data: <&#168;  &#226;y           > A8 06 81 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000179E28259C0, 16 bytes long.
 Data: <   &#226;y           > 80 06 81 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000179E2826280, 16 bytes long.
 Data: <X  &#226;y           > 58 06 81 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000179E2821460, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000179E2825740, 16 bytes long.
 Data: <0  &#226;y           > 30 06 81 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000179E2810630, 320 bytes long.
 Data: <@W&#130;&#226;y   ` &#130;&#226;y   > 40 57 82 E2 79 01 00 00 60 14 82 E2 79 01 00 00 
{277} normal block at 0x00000179E2825AB0, 16 bytes long.
 Data: <0e&#130;&#226;y           > 30 65 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000179E2826050, 16 bytes long.
 Data: < e&#130;&#226;y           > 08 65 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000179E28211C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000179E2826000, 16 bytes long.
 Data: <&#224;d&#130;&#226;y           > E0 64 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000179E28214C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000179E28256F0, 16 bytes long.
 Data: <(d&#130;&#226;y           > 28 64 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000179E28258D0, 16 bytes long.
 Data: < d&#130;&#226;y           > 00 64 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000179E28256A0, 16 bytes long.
 Data: <&#216;c&#130;&#226;y           > D8 63 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000179E2825470, 16 bytes long.
 Data: <&#176;c&#130;&#226;y           > B0 63 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000179E2826230, 16 bytes long.
 Data: < c&#130;&#226;y           > 88 63 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000179E2825EC0, 16 bytes long.
 Data: <`c&#130;&#226;y           > 60 63 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000179E2825D30, 16 bytes long.
 Data: <&#208;L&#130;&#226;y           > D0 4C 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000179E2824CD0, 40 bytes long.
 Data: <0]&#130;&#226;y   `L&#130;&#226;y   > 30 5D 82 E2 79 01 00 00 60 4C 82 E2 79 01 00 00 
{263} normal block at 0x00000179E2825CE0, 16 bytes long.
 Data: <@c&#130;&#226;y           > 40 63 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000179E28254C0, 16 bytes long.
 Data: < c&#130;&#226;y           > 18 63 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000179E2820EC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000179E2825380, 16 bytes long.
 Data: <&#240;b&#130;&#226;y           > F0 62 82 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000179E28262F0, 992 bytes long.
 Data: < S&#130;&#226;y   &#192; &#130;&#226;y   > 80 53 82 E2 79 01 00 00 C0 0E 82 E2 79 01 00 00 
{95} normal block at 0x00000179E2821220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000179E281D4B0, 16 bytes long.
 Data: <P&#238; &#226;y           > 50 EE 80 E2 79 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000179E280EE50, 40 bytes long.
 Data: <&#176;&#212; &#226;y     &#130;&#226;y   > B0 D4 81 E2 79 01 00 00 20 12 82 E2 79 01 00 00 
{72} normal block at 0x00000179E281D320, 16 bytes long.
 Data: < &#234;&#148; &#246;           > 80 EA 94 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000179E281D0F0, 16 bytes long.
 Data: <@&#233;&#148; &#246;           > 40 E9 94 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000179E281D780, 16 bytes long.
 Data: <&#248;W&#145; &#246;           > F8 57 91 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000179E281DC80, 16 bytes long.
 Data: <&#216;W&#145; &#246;           > D8 57 91 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000179E281CFB0, 16 bytes long.
 Data: <P &#145; &#246;           > 50 04 91 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000179E281DE60, 16 bytes long.
 Data: <0 &#145; &#246;           > 30 04 91 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000179E281D280, 16 bytes long.
 Data: <&#224; &#145; &#246;           > E0 02 91 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000179E281D410, 16 bytes long.
 Data: <  &#145; &#246;           > 10 04 91 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000179E281D230, 16 bytes long.
 Data: <p &#145; &#246;           > 70 04 91 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000179E281D140, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 8F 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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