Task 38644612

Name tnks2_A09_A15_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND4862_0
Workunit 31590063
Created 9 May 2026, 1:11:05 UTC
Sent 9 May 2026, 1:11:07 UTC
Report deadline 14 May 2026, 1:11:07 UTC
Received 9 May 2026, 4:42:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 12 min 7 sec
CPU time 2 hours 48 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 573.42 MB
Peak swap size 7.02 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:31:14 (16644): wrapper (7.9.26016): starting
18:31:14 (16644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A15_0.pdb
QB_A09_A15_0.xml
QB_A09_A15.inpcrd
QB_A09_A15_input.yaml
QB_A09_A15.pdb
QB_A09_A15.prmtop
QB_A09_A15_sys.xml
run.bat
run.sh
18:31:16 (16644): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:31:16 (16644): 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\1\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\1\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
21:42:26 (16644): C:/Windows/system32/cmd.exe exited; CPU time 10139.312500
21:42:26 (16644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 148591047 bytes.
Dumping objects ->
{3835649} normal block at 0x000001D62D3982D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x000001D62B742980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000001D62B742E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x000001D62B742DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000001D62B742EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x000001D62D2FA800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000001D62D2708F0, 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) : {3835560} normal block at 0x000001D62B73ADE0, 8 bytes long.
 Data: <  k+&#214;   > 00 00 6B 2B D6 01 00 00 
{3834734} normal block at 0x000001D62D270730, 155 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 0x000001D62B73AA70, 8 bytes long.
 Data: <  =-&#214;   > 80 07 3D 2D D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D62B73E920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D62B72E670, 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 0x000001D62B743F20, 16 bytes long.
 Data: <&#184;Ft+&#214;           > B8 46 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D62B743DE0, 16 bytes long.
 Data: < Ft+&#214;           > 90 46 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D62B73C410, 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 0x000001D62B743B60, 16 bytes long.
 Data: <hFt+&#214;           > 68 46 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D62B7435C0, 16 bytes long.
 Data: <@Ft+&#214;           > 40 46 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D62B7432A0, 16 bytes long.
 Data: < Ft+&#214;           > 18 46 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D62B743BB0, 16 bytes long.
 Data: <&#240;Et+&#214;           > F0 45 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D62B7429F0, 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 0x000001D62B743A20, 16 bytes long.
 Data: <&#232;&#137;s+&#214;           > E8 89 73 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D62B73C830, 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 0x000001D62B743ED0, 16 bytes long.
 Data: <&#192;&#137;s+&#214;           > C0 89 73 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D62B7431B0, 16 bytes long.
 Data: < &#137;s+&#214;           > 98 89 73 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D62B743AC0, 16 bytes long.
 Data: <p&#137;s+&#214;           > 70 89 73 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D62B7439D0, 16 bytes long.
 Data: <H&#137;s+&#214;           > 48 89 73 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D62B7434D0, 16 bytes long.
 Data: < &#137;s+&#214;           > 20 89 73 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D62B743B10, 16 bytes long.
 Data: <&#248; s+&#214;           > F8 88 73 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D62B73CCB0, 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 0x000001D62B743480, 16 bytes long.
 Data: <&#208; s+&#214;           > D0 88 73 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D62B7388D0, 320 bytes long.
 Data: < 4t+&#214;   &#176;&#204;s+&#214;   > 80 34 74 2B D6 01 00 00 B0 CC 73 2B D6 01 00 00 
{277} normal block at 0x000001D62B743CA0, 16 bytes long.
 Data: <&#208;Et+&#214;           > D0 45 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D62B743E80, 16 bytes long.
 Data: <&#168;Et+&#214;           > A8 45 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D62B73CE30, 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 0x000001D62B743160, 16 bytes long.
 Data: < Et+&#214;           > 80 45 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D62B73CB30, 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 0x000001D62B743A70, 16 bytes long.
 Data: <&#200;Dt+&#214;           > C8 44 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D62B743200, 16 bytes long.
 Data: <&#160;Dt+&#214;           > A0 44 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D62B743610, 16 bytes long.
 Data: <xDt+&#214;           > 78 44 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D62B743430, 16 bytes long.
 Data: <PDt+&#214;           > 50 44 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D62B7437A0, 16 bytes long.
 Data: <(Dt+&#214;           > 28 44 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D62B743D90, 16 bytes long.
 Data: < Dt+&#214;           > 00 44 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D62B743110, 16 bytes long.
 Data: < )t+&#214;           > 10 29 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D62B742910, 40 bytes long.
 Data: < 1t+&#214;    &#168;/-&#214;   > 10 31 74 2B D6 01 00 00 00 A8 2F 2D D6 01 00 00 
{263} normal block at 0x000001D62B743070, 16 bytes long.
 Data: <&#224;Ct+&#214;           > E0 43 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D62B743E30, 16 bytes long.
 Data: <&#184;Ct+&#214;           > B8 43 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D62B73C8F0, 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 0x000001D62B743CF0, 16 bytes long.
 Data: < Ct+&#214;           > 90 43 74 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D62B744390, 992 bytes long.
 Data: <&#240;<t+&#214;   &#240;&#200;s+&#214;   > F0 3C 74 2B D6 01 00 00 F0 C8 73 2B D6 01 00 00 
{95} normal block at 0x000001D62B73C4D0, 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 0x000001D62B73A8E0, 16 bytes long.
 Data: <P&#195;r+&#214;           > 50 C3 72 2B D6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D62B72C350, 40 bytes long.
 Data: <&#224;&#168;s+&#214;   &#208;&#196;s+&#214;   > E0 A8 73 2B D6 01 00 00 D0 C4 73 2B D6 01 00 00 
{72} normal block at 0x000001D62B73B240, 16 bytes long.
 Data: < &#234;);&#247;           > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D62B73AC50, 16 bytes long.
 Data: <@&#233;);&#247;           > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D62B73ABB0, 16 bytes long.
 Data: <&#248;W&;&#247;           > F8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D62B73ACF0, 16 bytes long.
 Data: <&#216;W&;&#247;           > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D62B73A4D0, 16 bytes long.
 Data: <P &;&#247;           > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D62B73A890, 16 bytes long.
 Data: <0 &;&#247;           > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D62B73B100, 16 bytes long.
 Data: <&#224; &;&#247;           > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D62B73A660, 16 bytes long.
 Data: <  &;&#247;           > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D62B73AE30, 16 bytes long.
 Data: <p &;&#247;           > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D62B73AB60, 16 bytes long.
 Data: < &#192;$;&#247;           > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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