Task 38621847

Name hif2a_2_A01_A37_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND2954_0
Workunit 31572689
Created 20 Apr 2026, 11:45:33 UTC
Sent 20 Apr 2026, 11:45:36 UTC
Report deadline 25 Apr 2026, 11:45:36 UTC
Received 20 Apr 2026, 14:11:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 2 hours 25 min 2 sec
CPU time 2 hours 14 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.56 MB
Peak swap size 9.46 GB
Peak disk usage 3.86 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:52:04 (33464): wrapper (7.9.26016): starting
06:52:04 (33464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
06:52:05 (33464): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:52:05 (33464): 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
09:16:10 (33464): C:/Windows/system32/cmd.exe exited; CPU time 8048.593750
09:16:10 (33464): 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: 158101191 bytes.
Dumping objects ->
{3835219} normal block at 0x0000022B3585A1D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000022B3585A390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000022B35859F30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x0000022B3585A0F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000022B3585A160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x0000022B374D8C40, 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) : {3835131} normal block at 0x0000022B35829BB0, 8 bytes long.
 Data: <  -7+   > 00 00 2D 37 2B 02 00 00 
{3833973} normal block at 0x0000022B35829F70, 8 bytes long.
 Data: <&#240;&#203;&#133;5+   > F0 CB 85 35 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000022B35821350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000022B358224F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000022B35837410, 16 bytes long.
 Data: < x&#131;5+           > 98 78 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022B35837320, 16 bytes long.
 Data: <px&#131;5+           > 70 78 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022B35830DF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000022B35837050, 16 bytes long.
 Data: <Hx&#131;5+           > 48 78 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022B35836FB0, 16 bytes long.
 Data: < x&#131;5+           > 20 78 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022B35836970, 16 bytes long.
 Data: <&#248;w&#131;5+           > F8 77 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022B35836920, 16 bytes long.
 Data: <&#208;w&#131;5+           > D0 77 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022B35832C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000022B358366F0, 16 bytes long.
 Data: <&#184; &#130;5+           > B8 07 82 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B358303D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000022B358367E0, 16 bytes long.
 Data: <  &#130;5+           > 90 07 82 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B358366A0, 16 bytes long.
 Data: <h &#130;5+           > 68 07 82 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022B35836C90, 16 bytes long.
 Data: <@ &#130;5+           > 40 07 82 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B35836650, 16 bytes long.
 Data: <  &#130;5+           > 18 07 82 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022B35836C40, 16 bytes long.
 Data: <&#240; &#130;5+           > F0 06 82 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022B35836600, 16 bytes long.
 Data: <&#200; &#130;5+           > C8 06 82 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022B358307F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000022B35836B50, 16 bytes long.
 Data: <&#160; &#130;5+           > A0 06 82 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022B358206A0, 320 bytes long.
 Data: <Pk&#131;5+   &#240; &#131;5+   > 50 6B 83 35 2B 02 00 00 F0 07 83 35 2B 02 00 00 
{282} normal block at 0x0000022B358372D0, 16 bytes long.
 Data: <&#176;w&#131;5+           > B0 77 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022B35837280, 16 bytes long.
 Data: < w&#131;5+           > 88 77 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022B35830EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000022B35837230, 16 bytes long.
 Data: <`w&#131;5+           > 60 77 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B35830790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000022B358365B0, 16 bytes long.
 Data: <&#168;v&#131;5+           > A8 76 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022B35837000, 16 bytes long.
 Data: < v&#131;5+           > 80 76 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022B35837190, 16 bytes long.
 Data: <Xv&#131;5+           > 58 76 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022B35836CE0, 16 bytes long.
 Data: <0v&#131;5+           > 30 76 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B358370F0, 16 bytes long.
 Data: < v&#131;5+           > 08 76 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022B35836D80, 16 bytes long.
 Data: <&#224;u&#131;5+           > E0 75 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022B35836BF0, 16 bytes long.
 Data: <@)&#131;5+           > 40 29 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022B35832940, 40 bytes long.
 Data: <&#240;k&#131;5+   @&#140;M7+   > F0 6B 83 35 2B 02 00 00 40 8C 4D 37 2B 02 00 00 
{268} normal block at 0x0000022B358371E0, 16 bytes long.
 Data: <&#192;u&#131;5+           > C0 75 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022B35836BA0, 16 bytes long.
 Data: < u&#131;5+           > 98 75 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022B35830BB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000022B35837140, 16 bytes long.
 Data: <pu&#131;5+           > 70 75 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022B35837570, 992 bytes long.
 Data: <@q&#131;5+   &#176; &#131;5+   > 40 71 83 35 2B 02 00 00 B0 0B 83 35 2B 02 00 00 
{100} normal block at 0x0000022B35830430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000022B3582A290, 16 bytes long.
 Data: <&#160;-&#131;5+           > A0 2D 83 35 2B 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000022B35832DA0, 40 bytes long.
 Data: < &#162;&#130;5+   0 &#131;5+   > 90 A2 82 35 2B 02 00 00 30 04 83 35 2B 02 00 00 
{77} normal block at 0x0000022B35829CF0, 16 bytes long.
 Data: < &#234;}F&#247;           > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000022B3582A6F0, 16 bytes long.
 Data: <@&#233;}F&#247;           > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000022B3582A880, 16 bytes long.
 Data: <&#248;WzF&#247;           > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000022B35829D40, 16 bytes long.
 Data: <&#216;WzF&#247;           > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022B35829F20, 16 bytes long.
 Data: <P zF&#247;           > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022B3582A470, 16 bytes long.
 Data: <0 zF&#247;           > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022B3582A420, 16 bytes long.
 Data: <&#224; zF&#247;           > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022B3582A3D0, 16 bytes long.
 Data: <  zF&#247;           > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022B3582A830, 16 bytes long.
 Data: <p zF&#247;           > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022B35829B60, 16 bytes long.
 Data: < &#192;xF&#247;           > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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