Task 38612076

Name tnks2_A02_A18_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9651_0
Workunit 31564726
Created 16 Apr 2026, 2:53:45 UTC
Sent 16 Apr 2026, 2:53:48 UTC
Report deadline 21 Apr 2026, 2:53:48 UTC
Received 16 Apr 2026, 13:07:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 5 hours 25 min 29 sec
CPU time 4 hours 57 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.50 MB
Peak swap size 12.69 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:29:08 (7164): wrapper (7.9.26016): starting
02:29:08 (7164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
02:29:09 (7164): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:29:09 (7164): 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
07:53:49 (7164): C:/Windows/system32/cmd.exe exited; CPU time 17868.562500
07:53:49 (7164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 241338805 bytes.
Dumping objects ->
{3835566} normal block at 0x00000261451D3B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000261451D3DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x00000261451D3A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x00000261451D3E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x00000261451D3A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000026146F277C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x00000261451BB700, 235 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) : {3835477} normal block at 0x00000261451CD9B0, 8 bytes long.
 Data: <   Ea   > 00 00 18 45 61 02 00 00 
{3834701} normal block at 0x00000261451BB5D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000261451CD410, 8 bytes long.
 Data: <&#176;&#212; Ea   > B0 D4 1B 45 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000261451C12A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000261451C1FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000261451D4FC0, 16 bytes long.
 Data: < ] Ea           > 98 5D 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000261451D4E30, 16 bytes long.
 Data: <p] Ea           > 70 5D 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000261451D1090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000261451D54C0, 16 bytes long.
 Data: <H] Ea           > 48 5D 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000261451D4B10, 16 bytes long.
 Data: < ] Ea           > 20 5D 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000261451D5290, 16 bytes long.
 Data: <&#248;\ Ea           > F8 5C 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000261451D51F0, 16 bytes long.
 Data: <&#208;\ Ea           > D0 5C 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000261451BEB80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000261451D48E0, 16 bytes long.
 Data: < &#240; Ea           > 08 F0 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000261451D1210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000261451D5330, 16 bytes long.
 Data: <&#224;&#239; Ea           > E0 EF 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000261451D5010, 16 bytes long.
 Data: <&#184;&#239; Ea           > B8 EF 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000261451D4A20, 16 bytes long.
 Data: < &#239; Ea           > 90 EF 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000261451D5600, 16 bytes long.
 Data: <h&#239; Ea           > 68 EF 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000261451D4890, 16 bytes long.
 Data: <@&#239; Ea           > 40 EF 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000261451D49D0, 16 bytes long.
 Data: < &#239; Ea           > 18 EF 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000261451D0730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000261451D5470, 16 bytes long.
 Data: <&#240;&#238; Ea           > F0 EE 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000261451BEEF0, 320 bytes long.
 Data: <pT Ea   0  Ea   > 70 54 1D 45 61 02 00 00 30 07 1D 45 61 02 00 00 
{272} normal block at 0x00000261451D4840, 16 bytes long.
 Data: <&#176;\ Ea           > B0 5C 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000261451D4BB0, 16 bytes long.
 Data: < \ Ea           > 88 5C 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000261451D06D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000261451D4D90, 16 bytes long.
 Data: <`\ Ea           > 60 5C 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000261451D0EB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000261451D5420, 16 bytes long.
 Data: <&#168;[ Ea           > A8 5B 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000261451D53D0, 16 bytes long.
 Data: < [ Ea           > 80 5B 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000261451D46B0, 16 bytes long.
 Data: <X[ Ea           > 58 5B 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000261451D4980, 16 bytes long.
 Data: <0[ Ea           > 30 5B 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000261451D5240, 16 bytes long.
 Data: < [ Ea           > 08 5B 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000261451D5380, 16 bytes long.
 Data: <&#224;Z Ea           > E0 5A 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000261451D47F0, 16 bytes long.
 Data: <&#240;&#235; Ea           > F0 EB 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000261451BEBF0, 40 bytes long.
 Data: <&#240;G Ea   &#192;w&#242;Fa   > F0 47 1D 45 61 02 00 00 C0 77 F2 46 61 02 00 00 
{258} normal block at 0x00000261451D4C00, 16 bytes long.
 Data: <&#192;Z Ea           > C0 5A 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000261451D5560, 16 bytes long.
 Data: < Z Ea           > 98 5A 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000261451D1030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000261451D4700, 16 bytes long.
 Data: <pZ Ea           > 70 5A 1D 45 61 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000261451D5A70, 992 bytes long.
 Data: < G Ea   0  Ea   > 00 47 1D 45 61 02 00 00 30 10 1D 45 61 02 00 00 
{90} normal block at 0x00000261451D0B50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000261451CD190, 16 bytes long.
 Data: <&#176;&#195; Ea           > B0 C3 1B 45 61 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000261451BC3B0, 40 bytes long.
 Data: < &#209; Ea   P  Ea   > 90 D1 1C 45 61 02 00 00 50 0B 1D 45 61 02 00 00 
{67} normal block at 0x00000261451CD0A0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000261451CD780, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000261451CDAF0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000261451CD050, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000261451CD140, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000261451CD280, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000261451CD7D0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000261451CCF10, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000261451CD3C0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000261451CCE70, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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