Task 38608930

Name tnks2_A21_A15_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND4315_0
Workunit 31562104
Created 14 Apr 2026, 19:35:54 UTC
Sent 14 Apr 2026, 19:36:19 UTC
Report deadline 19 Apr 2026, 19:36:19 UTC
Received 14 Apr 2026, 21:25:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 46 min 42 sec
CPU time 1 hours 46 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 585.14 MB
Peak swap size 13.11 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
21:39:23 (4552): wrapper (7.9.26016): starting
21:39:23 (4552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A15_0.pdb
QB_A21_A15_0.xml
QB_A21_A15.inpcrd
QB_A21_A15_input.yaml
QB_A21_A15.pdb
QB_A21_A15.prmtop
QB_A21_A15_sys.xml
run.bat
run.sh
21:39:24 (4552): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:39:24 (4552): 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
23:25:17 (4552): C:/Windows/system32/cmd.exe exited; CPU time 6402.328125
23:25:17 (4552): 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: 90864051 bytes.
Dumping objects ->
{3835629} normal block at 0x00000249C28B8940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x00000249C28B88D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x00000249C28B8860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x00000249C28B8A90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x00000249C28B87F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x00000249C4769AB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x00000249C4780980, 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) : {3835540} normal block at 0x00000249C28AFE80, 8 bytes long.
 Data: <  &#221;&#194;I   > 00 00 DD C2 49 02 00 00 
{3834716} normal block at 0x00000249C47808D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000249C28AFCF0, 8 bytes long.
 Data: <0Y|&#196;I   > 30 59 7C C4 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000249C28A3960, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000249C28A4020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000249C28B73C0, 16 bytes long.
 Data: <H&#130;&#139;&#194;I           > 48 82 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000249C28B7000, 16 bytes long.
 Data: < &#130;&#139;&#194;I           > 20 82 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000249C28B37F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000249C28B6FB0, 16 bytes long.
 Data: <&#248; &#139;&#194;I           > F8 81 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000249C28B7280, 16 bytes long.
 Data: <&#208; &#139;&#194;I           > D0 81 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000249C28B7EB0, 16 bytes long.
 Data: <&#168; &#139;&#194;I           > A8 81 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000249C28B7D20, 16 bytes long.
 Data: <  &#139;&#194;I           > 80 81 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000249C28B8390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000249C28B7CD0, 16 bytes long.
 Data: <8 &#138;&#194;I           > 38 19 8A C2 49 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000249C28B3C10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000249C28B7AA0, 16 bytes long.
 Data: <  &#138;&#194;I           > 10 19 8A C2 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000249C28B7E10, 16 bytes long.
 Data: <&#232; &#138;&#194;I           > E8 18 8A C2 49 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000249C28B7780, 16 bytes long.
 Data: <&#192; &#138;&#194;I           > C0 18 8A C2 49 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000249C28B7E60, 16 bytes long.
 Data: <  &#138;&#194;I           > 98 18 8A C2 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000249C28B7730, 16 bytes long.
 Data: <p &#138;&#194;I           > 70 18 8A C2 49 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000249C28B7B40, 16 bytes long.
 Data: <H &#138;&#194;I           > 48 18 8A C2 49 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000249C28B3790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000249C28B77D0, 16 bytes long.
 Data: <  &#138;&#194;I           > 20 18 8A C2 49 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000249C28A1820, 320 bytes long.
 Data: <&#208;w&#139;&#194;I    7&#139;&#194;I   > D0 77 8B C2 49 02 00 00 90 37 8B C2 49 02 00 00 
{273} normal block at 0x00000249C28B76E0, 16 bytes long.
 Data: <` &#139;&#194;I           > 60 81 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000249C28B7C30, 16 bytes long.
 Data: <8 &#139;&#194;I           > 38 81 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000249C28B2F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000249C28B7B90, 16 bytes long.
 Data: <  &#139;&#194;I           > 10 81 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000249C28B3AF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000249C28B7230, 16 bytes long.
 Data: <X &#139;&#194;I           > 58 80 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000249C28B7DC0, 16 bytes long.
 Data: <0 &#139;&#194;I           > 30 80 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000249C28B71E0, 16 bytes long.
 Data: <  &#139;&#194;I           > 08 80 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000249C28B75F0, 16 bytes long.
 Data: <&#224; &#139;&#194;I           > E0 7F 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000249C28B74B0, 16 bytes long.
 Data: <&#184; &#139;&#194;I           > B8 7F 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000249C28B7BE0, 16 bytes long.
 Data: <  &#139;&#194;I           > 90 7F 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000249C28B7C80, 16 bytes long.
 Data: <P&#227;&#137;&#194;I           > 50 E3 89 C2 49 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000249C289E350, 40 bytes long.
 Data: < |&#139;&#194;I   &#176;&#154;v&#196;I   > 80 7C 8B C2 49 02 00 00 B0 9A 76 C4 49 02 00 00 
{259} normal block at 0x00000249C28B7190, 16 bytes long.
 Data: <p &#139;&#194;I           > 70 7F 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000249C28B7A50, 16 bytes long.
 Data: <H &#139;&#194;I           > 48 7F 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000249C28B2FB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000249C28B7640, 16 bytes long.
 Data: <  &#139;&#194;I           > 20 7F 8B C2 49 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000249C28B7F20, 992 bytes long.
 Data: <@v&#139;&#194;I   &#176;/&#139;&#194;I   > 40 76 8B C2 49 02 00 00 B0 2F 8B C2 49 02 00 00 
{91} normal block at 0x00000249C28B3130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000249C28AFCA0, 16 bytes long.
 Data: <@ &#138;&#194;I           > 40 15 8A C2 49 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000249C28A1540, 40 bytes long.
 Data: <&#160;&#252;&#138;&#194;I   01&#139;&#194;I   > A0 FC 8A C2 49 02 00 00 30 31 8B C2 49 02 00 00 
{68} normal block at 0x00000249C28AFE30, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000249C28AF980, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000249C28B02E0, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000249C28AF890, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000249C28AFA70, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000249C28AF4D0, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000249C28AF430, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000249C28AF6B0, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000249C28AF3E0, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000249C28AFB10, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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