Task 38637971

Name tnks2_A11_A24_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND5760_0
Workunit 31585869
Created 29 Apr 2026, 23:11:58 UTC
Sent 29 Apr 2026, 23:12:01 UTC
Report deadline 4 May 2026, 23:12:01 UTC
Received 30 Apr 2026, 13:16:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 43 min 26 sec
CPU time 3 hours 33 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 588.28 MB
Peak swap size 12.82 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:23:48 (35012): wrapper (7.9.26016): starting
11:23:48 (35012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A24_0.pdb
QB_A11_A24_0.xml
QB_A11_A24.inpcrd
QB_A11_A24_input.yaml
QB_A11_A24.pdb
QB_A11_A24.prmtop
QB_A11_A24_sys.xml
run.bat
run.sh
11:23:50 (35012): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:23:50 (35012): 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\005\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:\Boinc\005\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
15:15:42 (35012): C:/Windows/system32/cmd.exe exited; CPU time 12801.218750
15:15:42 (35012): 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: 442566571 bytes.
Dumping objects ->
{3835543} normal block at 0x000001E8402A4D90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000001E84203FC70, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x000001E84203FC10, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x000001E84203FBB0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x000001E842040690, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x000001E8402A4A80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x000001E8402FC2B0, 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) : {3835453} normal block at 0x000001E84029DD40, 8 bytes long.
 Data: <  %@&#232;   > 00 00 25 40 E8 01 00 00 
{3834677} normal block at 0x000001E8402FB750, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001E84029D070, 8 bytes long.
 Data: < &#222;(@&#232;   > 10 DE 28 40 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E840291440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E840291AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001E8402A6120, 16 bytes long.
 Data: <&#248;e*@&#232;           > F8 65 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E8402A5590, 16 bytes long.
 Data: <&#208;e*@&#232;           > D0 65 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E8402A0A60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001E8402A5B30, 16 bytes long.
 Data: <&#168;e*@&#232;           > A8 65 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E8402A60D0, 16 bytes long.
 Data: < e*@&#232;           > 80 65 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E8402A6030, 16 bytes long.
 Data: <Xe*@&#232;           > 58 65 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E8402A5F90, 16 bytes long.
 Data: <0e*@&#232;           > 30 65 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E8402A4CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001E8402A5C20, 16 bytes long.
 Data: <  )@&#232;           > 88 06 29 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E8402A1120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001E8402A5E50, 16 bytes long.
 Data: <` )@&#232;           > 60 06 29 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E8402A6080, 16 bytes long.
 Data: <8 )@&#232;           > 38 06 29 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E8402A5A90, 16 bytes long.
 Data: <  )@&#232;           > 10 06 29 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E8402A61C0, 16 bytes long.
 Data: <&#232; )@&#232;           > E8 05 29 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E8402A5BD0, 16 bytes long.
 Data: <&#192; )@&#232;           > C0 05 29 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E8402A5D60, 16 bytes long.
 Data: <  )@&#232;           > 98 05 29 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E8402A0A00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001E8402A6170, 16 bytes long.
 Data: <p )@&#232;           > 70 05 29 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E840290570, 320 bytes long.
 Data: <pa*@&#232;     *@&#232;   > 70 61 2A 40 E8 01 00 00 00 0A 2A 40 E8 01 00 00 
{270} normal block at 0x000001E8402A6260, 16 bytes long.
 Data: < e*@&#232;           > 10 65 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E8402A5D10, 16 bytes long.
 Data: <&#232;d*@&#232;           > E8 64 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E8402A0880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001E8402A5FE0, 16 bytes long.
 Data: <&#192;d*@&#232;           > C0 64 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E8402A0B80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001E8402A5AE0, 16 bytes long.
 Data: < d*@&#232;           > 08 64 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E8402A5F40, 16 bytes long.
 Data: <&#224;c*@&#232;           > E0 63 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E8402A58B0, 16 bytes long.
 Data: <&#184;c*@&#232;           > B8 63 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E8402A5E00, 16 bytes long.
 Data: < c*@&#232;           > 90 63 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E8402A5EF0, 16 bytes long.
 Data: <hc*@&#232;           > 68 63 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E8402A5810, 16 bytes long.
 Data: <@c*@&#232;           > 40 63 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E8402A5A40, 16 bytes long.
 Data: <&#224;G*@&#232;           > E0 47 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E8402A47E0, 40 bytes long.
 Data: <@Z*@&#232;    J*@&#232;   > 40 5A 2A 40 E8 01 00 00 80 4A 2A 40 E8 01 00 00 
{256} normal block at 0x000001E8402A54F0, 16 bytes long.
 Data: < c*@&#232;           > 20 63 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E8402A5360, 16 bytes long.
 Data: <&#248;b*@&#232;           > F8 62 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E8402A10C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001E8402A5950, 16 bytes long.
 Data: <&#208;b*@&#232;           > D0 62 2A 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E8402A62D0, 992 bytes long.
 Data: <PY*@&#232;   &#192; *@&#232;   > 50 59 2A 40 E8 01 00 00 C0 10 2A 40 E8 01 00 00 
{88} normal block at 0x000001E8402A1000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001E84029D840, 16 bytes long.
 Data: < &#197;(@&#232;           > 20 C5 28 40 E8 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E84028C520, 40 bytes long.
 Data: <@&#216;)@&#232;     *@&#232;   > 40 D8 29 40 E8 01 00 00 00 10 2A 40 E8 01 00 00 
{65} normal block at 0x000001E84029D430, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E84029D250, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E84029D3E0, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E84029DCA0, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E84029D9D0, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E84029D160, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E84029D660, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E84029D750, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E84029D930, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E84029D340, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra