Task 38605728

Name tnks2_A14_A06_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND9483_0
Workunit 31559563
Created 14 Apr 2026, 1:26:03 UTC
Sent 14 Apr 2026, 1:26:08 UTC
Report deadline 19 Apr 2026, 1:26:08 UTC
Received 14 Apr 2026, 9:52:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639812
Run time 8 hours 25 min 38 sec
CPU time 8 hours 22 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,794.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 590.87 MB
Peak swap size 12.69 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:29:23 (40544): wrapper (7.9.26016): starting
20:29:23 (40544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
20:29:24 (40544): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:29:24 (40544): 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
04:51:53 (40544): C:/Windows/system32/cmd.exe exited; CPU time 30132.640625
04:51:54 (40544): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 573513889 bytes.
Dumping objects ->
{3835441} normal block at 0x00000227C423FCB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x00000227C423F310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x00000227C423F8C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835408} normal block at 0x00000227C25309B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x00000227C2530940, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835366} normal block at 0x00000227C42B6300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835353} normal block at 0x00000227C252D9A0, 8 bytes long.
 Data: <  L&#194;'   > 00 00 4C C2 27 02 00 00 
{3833961} normal block at 0x00000227C252DAE0, 8 bytes long.
 Data: <`R4&#196;'   > 60 52 34 C4 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000227C2520C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000227C25225A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000227C2535720, 16 bytes long.
 Data: <8gS&#194;'           > 38 67 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000227C2535B80, 16 bytes long.
 Data: < gS&#194;'           > 10 67 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000227C2530CF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000227C25357C0, 16 bytes long.
 Data: <&#232;fS&#194;'           > E8 66 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000227C2536210, 16 bytes long.
 Data: <&#192;fS&#194;'           > C0 66 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000227C2535B30, 16 bytes long.
 Data: < fS&#194;'           > 98 66 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000227C2535450, 16 bytes long.
 Data: <pfS&#194;'           > 70 66 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000227C2530550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000227C2535EF0, 16 bytes long.
 Data: <&#168;&#243;Q&#194;'           > A8 F3 51 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000227C2531A10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000227C2535E50, 16 bytes long.
 Data: < &#243;Q&#194;'           > 80 F3 51 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000227C2536030, 16 bytes long.
 Data: <X&#243;Q&#194;'           > 58 F3 51 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000227C25359A0, 16 bytes long.
 Data: <0&#243;Q&#194;'           > 30 F3 51 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000227C2535900, 16 bytes long.
 Data: < &#243;Q&#194;'           > 08 F3 51 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000227C25361C0, 16 bytes long.
 Data: <&#224;&#242;Q&#194;'           > E0 F2 51 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000227C2535BD0, 16 bytes long.
 Data: <&#184;&#242;Q&#194;'           > B8 F2 51 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000227C25311D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000227C25356D0, 16 bytes long.
 Data: < &#242;Q&#194;'           > 90 F2 51 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000227C251F290, 320 bytes long.
 Data: <&#208;VS&#194;'   &#208; S&#194;'   > D0 56 53 C2 27 02 00 00 D0 11 53 C2 27 02 00 00 
{276} normal block at 0x00000227C2535FE0, 16 bytes long.
 Data: <PfS&#194;'           > 50 66 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000227C25360D0, 16 bytes long.
 Data: <(fS&#194;'           > 28 66 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000227C2531AD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000227C25358B0, 16 bytes long.
 Data: < fS&#194;'           > 00 66 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000227C2531470, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000227C2535770, 16 bytes long.
 Data: <HeS&#194;'           > 48 65 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000227C25362B0, 16 bytes long.
 Data: < eS&#194;'           > 20 65 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000227C2535950, 16 bytes long.
 Data: <&#248;dS&#194;'           > F8 64 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000227C25363A0, 16 bytes long.
 Data: <&#208;dS&#194;'           > D0 64 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000227C2535540, 16 bytes long.
 Data: <&#168;dS&#194;'           > A8 64 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000227C2536350, 16 bytes long.
 Data: < dS&#194;'           > 80 64 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000227C2535EA0, 16 bytes long.
 Data: <  S&#194;'           > 90 0A 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000227C2530A90, 40 bytes long.
 Data: <&#160;^S&#194;'    c+&#196;'   > A0 5E 53 C2 27 02 00 00 00 63 2B C4 27 02 00 00 
{262} normal block at 0x00000227C25354F0, 16 bytes long.
 Data: <`dS&#194;'           > 60 64 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000227C2535680, 16 bytes long.
 Data: <8dS&#194;'           > 38 64 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000227C2530BD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000227C2535AE0, 16 bytes long.
 Data: < dS&#194;'           > 10 64 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000227C2536410, 992 bytes long.
 Data: <&#224;ZS&#194;'   &#208; S&#194;'   > E0 5A 53 C2 27 02 00 00 D0 0B 53 C2 27 02 00 00 
{94} normal block at 0x00000227C2531650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000227C252D130, 16 bytes long.
 Data: <&#192; S&#194;'           > C0 05 53 C2 27 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000227C25305C0, 40 bytes long.
 Data: <0&#209;R&#194;'   P S&#194;'   > 30 D1 52 C2 27 02 00 00 50 16 53 C2 27 02 00 00 
{71} normal block at 0x00000227C252D450, 16 bytes long.
 Data: < &#234;&#183;&#205;&#246;           > 80 EA B7 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000227C252D4A0, 16 bytes long.
 Data: <@&#233;&#183;&#205;&#246;           > 40 E9 B7 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000227C252D540, 16 bytes long.
 Data: <&#248;W&#180;&#205;&#246;           > F8 57 B4 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000227C252DEA0, 16 bytes long.
 Data: <&#216;W&#180;&#205;&#246;           > D8 57 B4 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000227C252DD60, 16 bytes long.
 Data: <P &#180;&#205;&#246;           > 50 04 B4 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000227C252D400, 16 bytes long.
 Data: <0 &#180;&#205;&#246;           > 30 04 B4 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000227C252D590, 16 bytes long.
 Data: <&#224; &#180;&#205;&#246;           > E0 02 B4 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000227C252DEF0, 16 bytes long.
 Data: <  &#180;&#205;&#246;           > 10 04 B4 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000227C252D770, 16 bytes long.
 Data: <p &#180;&#205;&#246;           > 70 04 B4 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000227C252DBD0, 16 bytes long.
 Data: < &#192;&#178;&#205;&#246;           > 18 C0 B2 CD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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