Task 38644449

Name shp2_A26_A17_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND4188_1
Workunit 31590024
Created 8 May 2026, 16:58:11 UTC
Sent 8 May 2026, 16:58:17 UTC
Report deadline 13 May 2026, 16:58:17 UTC
Received 9 May 2026, 10:05:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652201
Run time 16 hours 59 min 6 sec
CPU time 15 hours 15 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,092.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 823.01 MB
Peak swap size 7.16 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:05:14 (157720): wrapper (7.9.26016): starting
10:05:14 (157720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
10:05:18 (157720): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:05:18 (157720): 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\15\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\15\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
03:02:55 (157720): C:/Windows/system32/cmd.exe exited; CPU time 54900.765625
03:02:55 (157720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 935660281 bytes.
Dumping objects ->
{3835327} normal block at 0x000002D45A7AD150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x000002D458BA4920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000002D458BA48B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835294} normal block at 0x000002D458BA47D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x000002D458BA4ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835252} normal block at 0x000002D45A7FAFC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000002D45A853E30, 160 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) : {3835238} normal block at 0x000002D458B9D450, 8 bytes long.
 Data: <  &#181;X&#212;   > 00 00 B5 58 D4 02 00 00 
{3834593} normal block at 0x000002D45A853FF0, 160 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 0x000002D458B9D9F0, 8 bytes long.
 Data: <&#208;&#214;&#184;X&#212;   > D0 D6 B8 58 D4 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002D458B90850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D458B92550, 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 0x000002D458BA5CA0, 16 bytes long.
 Data: <&#200;f&#186;X&#212;           > C8 66 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D458BA57A0, 16 bytes long.
 Data: <&#160;f&#186;X&#212;           > A0 66 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D458BA0EB0, 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 0x000002D458BA5700, 16 bytes long.
 Data: <xf&#186;X&#212;           > 78 66 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D458BA54D0, 16 bytes long.
 Data: <Pf&#186;X&#212;           > 50 66 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D458BA5480, 16 bytes long.
 Data: <(f&#186;X&#212;           > 28 66 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D458BA53E0, 16 bytes long.
 Data: < f&#186;X&#212;           > 00 66 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D458BA4840, 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 0x000002D458BA6100, 16 bytes long.
 Data: <8&#242;&#184;X&#212;           > 38 F2 B8 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D458BA0E50, 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 0x000002D458BA5E30, 16 bytes long.
 Data: < &#242;&#184;X&#212;           > 10 F2 B8 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D458BA5610, 16 bytes long.
 Data: <&#232;&#241;&#184;X&#212;           > E8 F1 B8 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D458BA56B0, 16 bytes long.
 Data: <&#192;&#241;&#184;X&#212;           > C0 F1 B8 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D458BA5430, 16 bytes long.
 Data: < &#241;&#184;X&#212;           > 98 F1 B8 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D458BA5C50, 16 bytes long.
 Data: <p&#241;&#184;X&#212;           > 70 F1 B8 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D458BA58E0, 16 bytes long.
 Data: <H&#241;&#184;X&#212;           > 48 F1 B8 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D458BA0F70, 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 0x000002D458BA62E0, 16 bytes long.
 Data: < &#241;&#184;X&#212;           > 20 F1 B8 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D458B8F120, 320 bytes long.
 Data: <&#224;b&#186;X&#212;   p &#186;X&#212;   > E0 62 BA 58 D4 02 00 00 70 0F BA 58 D4 02 00 00 
{277} normal block at 0x000002D458BA6240, 16 bytes long.
 Data: <&#224;e&#186;X&#212;           > E0 65 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D458BA5660, 16 bytes long.
 Data: <&#184;e&#186;X&#212;           > B8 65 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D458BA0D90, 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 0x000002D458BA5AC0, 16 bytes long.
 Data: < e&#186;X&#212;           > 90 65 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D458BA0C70, 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 0x000002D458BA61F0, 16 bytes long.
 Data: <&#216;d&#186;X&#212;           > D8 64 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D458BA6330, 16 bytes long.
 Data: <&#176;d&#186;X&#212;           > B0 64 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D458BA5E80, 16 bytes long.
 Data: < d&#186;X&#212;           > 88 64 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D458BA5890, 16 bytes long.
 Data: <`d&#186;X&#212;           > 60 64 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D458BA6150, 16 bytes long.
 Data: <8d&#186;X&#212;           > 38 64 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D458BA5B10, 16 bytes long.
 Data: < d&#186;X&#212;           > 10 64 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D458BA55C0, 16 bytes long.
 Data: < I&#186;X&#212;           > 90 49 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D458BA4990, 40 bytes long.
 Data: <&#192;U&#186;X&#212;   &#192;&#175; Z&#212;   > C0 55 BA 58 D4 02 00 00 C0 AF 7F 5A D4 02 00 00 
{263} normal block at 0x000002D458BA5840, 16 bytes long.
 Data: <&#240;c&#186;X&#212;           > F0 63 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D458BA60B0, 16 bytes long.
 Data: <&#200;c&#186;X&#212;           > C8 63 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D458BA13F0, 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 0x000002D458BA5750, 16 bytes long.
 Data: <&#160;c&#186;X&#212;           > A0 63 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D458BA63A0, 992 bytes long.
 Data: <PW&#186;X&#212;   &#240; &#186;X&#212;   > 50 57 BA 58 D4 02 00 00 F0 13 BA 58 D4 02 00 00 
{95} normal block at 0x000002D458BA1270, 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 0x000002D458B9D090, 16 bytes long.
 Data: <&#160; &#186;X&#212;           > A0 07 BA 58 D4 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002D458BA07A0, 40 bytes long.
 Data: < &#208;&#185;X&#212;   p &#186;X&#212;   > 90 D0 B9 58 D4 02 00 00 70 12 BA 58 D4 02 00 00 
{72} normal block at 0x000002D458B9D720, 16 bytes long.
 Data: < &#234; &#183;&#246;           > 80 EA 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D458B9D180, 16 bytes long.
 Data: <@&#233; &#183;&#246;           > 40 E9 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D458B9D400, 16 bytes long.
 Data: <&#248;W &#183;&#246;           > F8 57 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D458B9DD60, 16 bytes long.
 Data: <&#216;W &#183;&#246;           > D8 57 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D458B9D3B0, 16 bytes long.
 Data: <P  &#183;&#246;           > 50 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D458B9D860, 16 bytes long.
 Data: <0  &#183;&#246;           > 30 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D458B9D9A0, 16 bytes long.
 Data: <&#224;  &#183;&#246;           > E0 02 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D458B9DBD0, 16 bytes long.
 Data: <   &#183;&#246;           > 10 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D458B9D0E0, 16 bytes long.
 Data: <p  &#183;&#246;           > 70 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D458B9D6D0, 16 bytes long.
 Data: < &#192; &#183;&#246;           > 18 C0 16 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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