Task 38628602

Name MCL1_RE_A24_A32_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND8934_0
Workunit 31578215
Created 24 Apr 2026, 20:13:48 UTC
Sent 24 Apr 2026, 20:13:52 UTC
Report deadline 29 Apr 2026, 20:13:52 UTC
Received 25 Apr 2026, 0:31:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651905
Run time 3 hours 54 min 36 sec
CPU time 3 hours 5 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,629.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.18 MB
Peak swap size 6.54 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:38:00 (57624): wrapper (7.9.26016): starting
23:38:00 (57624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
23:38:01 (57624): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:38:01 (57624): 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
03:31:37 (57624): C:/Windows/system32/cmd.exe exited; CPU time 11138.281250
03:31:37 (57624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 200664475 bytes.
Dumping objects ->
{3835549} normal block at 0x0000014EFF883DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835538} normal block at 0x0000014EFF883C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000014EFF883A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835516} normal block at 0x0000014EFF883BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x0000014EFF883D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835474} normal block at 0x0000014E815F4650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835463} normal block at 0x0000014EFF95DC50, 155 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) : {3835460} normal block at 0x0000014EFF87DB50, 8 bytes long.
 Data: <  &#207;&#255;N   > 00 00 CF FF 4E 01 00 00 
{3834687} normal block at 0x0000014EFF95D8D0, 155 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 0x0000014EFF87D9C0, 8 bytes long.
 Data: <`&#213;&#134;&#255;N   > 60 D5 86 FF 4E 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000014EFF870810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014EFF871890, 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 0x0000014EFF884930, 16 bytes long.
 Data: <&#200;V &#255;N           > C8 56 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014EFF884520, 16 bytes long.
 Data: <&#160;V &#255;N           > A0 56 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014EFF8813A0, 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 0x0000014EFF885330, 16 bytes long.
 Data: <xV &#255;N           > 78 56 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014EFF8851A0, 16 bytes long.
 Data: <PV &#255;N           > 50 56 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014EFF8846B0, 16 bytes long.
 Data: <(V &#255;N           > 28 56 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014EFF885060, 16 bytes long.
 Data: < V &#255;N           > 00 56 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014EFF883840, 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 0x0000014EFF884660, 16 bytes long.
 Data: <(&#228;&#134;&#255;N           > 28 E4 86 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014EFF880CE0, 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 0x0000014EFF884890, 16 bytes long.
 Data: < &#228;&#134;&#255;N           > 00 E4 86 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014EFF884ED0, 16 bytes long.
 Data: <&#216;&#227;&#134;&#255;N           > D8 E3 86 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014EFF8848E0, 16 bytes long.
 Data: <&#176;&#227;&#134;&#255;N           > B0 E3 86 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014EFF884A70, 16 bytes long.
 Data: < &#227;&#134;&#255;N           > 88 E3 86 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014EFF884C50, 16 bytes long.
 Data: <`&#227;&#134;&#255;N           > 60 E3 86 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014EFF885100, 16 bytes long.
 Data: <8&#227;&#134;&#255;N           > 38 E3 86 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014EFF881160, 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 0x0000014EFF8847F0, 16 bytes long.
 Data: < &#227;&#134;&#255;N           > 10 E3 86 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014EFF86E310, 320 bytes long.
 Data: <&#240;G &#255;N   `  &#255;N   > F0 47 88 FF 4E 01 00 00 60 11 88 FF 4E 01 00 00 
{273} normal block at 0x0000014EFF8844D0, 16 bytes long.
 Data: <&#224;U &#255;N           > E0 55 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014EFF8850B0, 16 bytes long.
 Data: <&#184;U &#255;N           > B8 55 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014EFF8809E0, 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 0x0000014EFF884E80, 16 bytes long.
 Data: <&#144;U &#255;N           > 90 55 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014EFF880BC0, 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 0x0000014EFF885290, 16 bytes long.
 Data: <&#216;T &#255;N           > D8 54 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014EFF884F20, 16 bytes long.
 Data: <&#176;T &#255;N           > B0 54 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014EFF8852E0, 16 bytes long.
 Data: < T &#255;N           > 88 54 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014EFF8849D0, 16 bytes long.
 Data: <`T &#255;N           > 60 54 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014EFF885010, 16 bytes long.
 Data: <8T &#255;N           > 38 54 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014EFF884610, 16 bytes long.
 Data: < T &#255;N           > 10 54 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014EFF884750, 16 bytes long.
 Data: <&#208;7 &#255;N           > D0 37 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014EFF8837D0, 40 bytes long.
 Data: <PG &#255;N   PF_&#129;N   > 50 47 88 FF 4E 01 00 00 50 46 5F 81 4E 01 00 00 
{259} normal block at 0x0000014EFF884E30, 16 bytes long.
 Data: <&#240;S &#255;N           > F0 53 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000014EFF884FC0, 16 bytes long.
 Data: <&#200;S &#255;N           > C8 53 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014EFF881100, 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 0x0000014EFF884DE0, 16 bytes long.
 Data: <&#160;S &#255;N           > A0 53 88 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000014EFF8853A0, 992 bytes long.
 Data: <&#224;M &#255;N      &#255;N   > E0 4D 88 FF 4E 01 00 00 00 11 88 FF 4E 01 00 00 
{91} normal block at 0x0000014EFF881220, 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 0x0000014EFF87D240, 16 bytes long.
 Data: < &#241;&#134;&#255;N           > 10 F1 86 FF 4E 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000014EFF86F110, 40 bytes long.
 Data: <@&#210;&#135;&#255;N      &#255;N   > 40 D2 87 FF 4E 01 00 00 20 12 88 FF 4E 01 00 00 
{68} normal block at 0x0000014EFF87CFC0, 16 bytes long.
 Data: <&#128;&#234;@'&#246;           > 80 EA 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014EFF87DBF0, 16 bytes long.
 Data: <@&#233;@'&#246;           > 40 E9 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014EFF87D510, 16 bytes long.
 Data: <&#248;W='&#246;           > F8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014EFF87D010, 16 bytes long.
 Data: <&#216;W='&#246;           > D8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014EFF87D600, 16 bytes long.
 Data: <P ='&#246;           > 50 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014EFF87D420, 16 bytes long.
 Data: <0 ='&#246;           > 30 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014EFF87D4C0, 16 bytes long.
 Data: <&#224; ='&#246;           > E0 02 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014EFF87D880, 16 bytes long.
 Data: <  ='&#246;           > 10 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014EFF87D970, 16 bytes long.
 Data: <p ='&#246;           > 70 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014EFF87D830, 16 bytes long.
 Data: < &#192;;'&#246;           > 18 C0 3B 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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