Task 38639821

Name tnks2_A05_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND2786_0
Workunit 31587311
Created 1 May 2026, 1:54:49 UTC
Sent 1 May 2026, 1:54:53 UTC
Report deadline 6 May 2026, 1:54:53 UTC
Received 1 May 2026, 23:39:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 6 hours 58 min 15 sec
CPU time 5 hours 51 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,340.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 565.40 MB
Peak swap size 8.18 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:42:40 (8784): wrapper (7.9.26016): starting
09:42:40 (8784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
09:42:41 (8784): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:42:41 (8784): 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
16:39:32 (8784): C:/Windows/system32/cmd.exe exited; CPU time 21115.921875
16:39:32 (8784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 427687371 bytes.
Dumping objects ->
{3835456} normal block at 0x000001BF1A4650E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001BF1A465070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000001BF1A465000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835423} normal block at 0x000001BF1A464F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x000001BF1A464EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835381} normal block at 0x000001BF1C2E8A80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000001BF1C2FF160, 102 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) : {3835367} normal block at 0x000001BF1A45DFE0, 8 bytes long.
 Data: <  &#165; &#191;   > 00 00 A5 1A BF 01 00 00 
{3834652} normal block at 0x000001BF1C2FF0B0, 102 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 0x000001BF1A45D860, 8 bytes long.
 Data: <&#176;&#228;S &#191;   > B0 E4 53 1A BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BF1A4619E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001BF1A44E1B0, 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 0x000001BF1A466840, 16 bytes long.
 Data: <&#216;kF &#191;           > D8 6B 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BF1A465DF0, 16 bytes long.
 Data: <&#176;kF &#191;           > B0 6B 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BF1A45F630, 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 0x000001BF1A465B70, 16 bytes long.
 Data: < kF &#191;           > 88 6B 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BF1A465F80, 16 bytes long.
 Data: <`kF &#191;           > 60 6B 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BF1A465D50, 16 bytes long.
 Data: <8kF &#191;           > 38 6B 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BF1A4658F0, 16 bytes long.
 Data: < kF &#191;           > 10 6B 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BF1A465150, 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 0x000001BF1A465B20, 16 bytes long.
 Data: <X E &#191;           > 58 03 45 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BF1A45F6F0, 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 0x000001BF1A465F30, 16 bytes long.
 Data: <0 E &#191;           > 30 03 45 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BF1A465E90, 16 bytes long.
 Data: <  E &#191;           > 08 03 45 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BF1A465A80, 16 bytes long.
 Data: <&#224; E &#191;           > E0 02 45 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BF1A465D00, 16 bytes long.
 Data: <&#184; E &#191;           > B8 02 45 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BF1A466390, 16 bytes long.
 Data: <  E &#191;           > 90 02 45 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BF1A466520, 16 bytes long.
 Data: <h E &#191;           > 68 02 45 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BF1A45F210, 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 0x000001BF1A4662F0, 16 bytes long.
 Data: <@ E &#191;           > 40 02 45 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BF1A450240, 320 bytes long.
 Data: <&#240;bF &#191;    &#242;E &#191;   > F0 62 46 1A BF 01 00 00 10 F2 45 1A BF 01 00 00 
{277} normal block at 0x000001BF1A466340, 16 bytes long.
 Data: <&#240;jF &#191;           > F0 6A 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BF1A4662A0, 16 bytes long.
 Data: <&#200;jF &#191;           > C8 6A 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BF1A45FE70, 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 0x000001BF1A465AD0, 16 bytes long.
 Data: <&#160;jF &#191;           > A0 6A 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BF1A45FB70, 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 0x000001BF1A465C60, 16 bytes long.
 Data: <&#232;iF &#191;           > E8 69 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BF1A466430, 16 bytes long.
 Data: <&#192;iF &#191;           > C0 69 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BF1A4666B0, 16 bytes long.
 Data: < iF &#191;           > 98 69 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BF1A466070, 16 bytes long.
 Data: <piF &#191;           > 70 69 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BF1A466750, 16 bytes long.
 Data: <HiF &#191;           > 48 69 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BF1A4659E0, 16 bytes long.
 Data: < iF &#191;           > 20 69 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BF1A466480, 16 bytes long.
 Data: <&#192;QF &#191;           > C0 51 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BF1A4651C0, 40 bytes long.
 Data: < dF &#191;    &#138;. &#191;   > 80 64 46 1A BF 01 00 00 80 8A 2E 1C BF 01 00 00 
{263} normal block at 0x000001BF1A466250, 16 bytes long.
 Data: < iF &#191;           > 00 69 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BF1A4667F0, 16 bytes long.
 Data: <&#216;hF &#191;           > D8 68 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BF1A45F690, 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 0x000001BF1A466660, 16 bytes long.
 Data: <&#176;hF &#191;           > B0 68 46 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BF1A4668B0, 992 bytes long.
 Data: <`fF &#191;    &#246;E &#191;   > 60 66 46 1A BF 01 00 00 90 F6 45 1A BF 01 00 00 
{95} normal block at 0x000001BF1A45F930, 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 0x000001BF1A45D6D0, 16 bytes long.
 Data: <&#160;&#241;D &#191;           > A0 F1 44 1A BF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001BF1A44F1A0, 40 bytes long.
 Data: <&#208;&#214;E &#191;   0&#249;E &#191;   > D0 D6 45 1A BF 01 00 00 30 F9 45 1A BF 01 00 00 
{72} normal block at 0x000001BF1A45DCC0, 16 bytes long.
 Data: < &#234;FG&#246;           > 80 EA 46 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BF1A45D9F0, 16 bytes long.
 Data: <@&#233;FG&#246;           > 40 E9 46 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BF1A45DB80, 16 bytes long.
 Data: <&#248;WCG&#246;           > F8 57 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BF1A45E030, 16 bytes long.
 Data: <&#216;WCG&#246;           > D8 57 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BF1A45DEA0, 16 bytes long.
 Data: <P CG&#246;           > 50 04 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BF1A45E3A0, 16 bytes long.
 Data: <0 CG&#246;           > 30 04 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BF1A45D9A0, 16 bytes long.
 Data: <&#224; CG&#246;           > E0 02 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BF1A45D810, 16 bytes long.
 Data: <  CG&#246;           > 10 04 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BF1A45D5E0, 16 bytes long.
 Data: <p CG&#246;           > 70 04 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BF1A45DA90, 16 bytes long.
 Data: < &#192;AG&#246;           > 18 C0 41 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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