Task 38582753

Name HIF2A_A27_A22_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9586_0
Workunit 31547015
Created 13 Dec 2025, 11:06:27 UTC
Sent 13 Dec 2025, 11:06:29 UTC
Report deadline 18 Dec 2025, 11:06:29 UTC
Received 13 Dec 2025, 17:04:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 5 hours 12 min 31 sec
CPU time 5 hours 11 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.59 MB
Peak swap size 12.78 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:17:35 (30404): wrapper (7.9.26016): starting
03:17:35 (30404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22_equil.pdb
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22_mdlambda.pdb
QB_A27_A22_min.pdb
QB_A27_A22_npt.pdb
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
QB_A27_A22_therm.pdb
run.bat
run.sh
03:17:36 (30404): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:17:36 (30404): 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\21\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\21\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:32:06 (30404): C:/Windows/system32/cmd.exe exited; CPU time 18699.062500
08:32:06 (30404): 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: 316234747 bytes.
Dumping objects ->
{3835312} normal block at 0x0000024DDA34CB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000024DDA34C9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000024DDA34CEA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000024DD8524CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000024DD8524C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000024DDA398E70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000024DDA3AEF70, 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) : {3835223} normal block at 0x0000024DD851DB60, 8 bytes long.
 Data: <  &#164;&#216;M   > 00 00 A4 D8 4D 02 00 00 
{3834575} normal block at 0x0000024DDA3AE100, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000024DD851D2F0, 8 bytes long.
 Data: < &#214;P&#216;M   > 00 D6 50 D8 4D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024DD8510EF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024DD8511C00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000024DD8525700, 16 bytes long.
 Data: < gR&#216;M           > 18 67 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024DD8526060, 16 bytes long.
 Data: <&#240;fR&#216;M           > F0 66 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024DD8521500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000024DD8525570, 16 bytes long.
 Data: <&#200;fR&#216;M           > C8 66 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024DD8525D40, 16 bytes long.
 Data: <&#160;fR&#216;M           > A0 66 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024DD85257F0, 16 bytes long.
 Data: <xfR&#216;M           > 78 66 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024DD8525520, 16 bytes long.
 Data: <PfR&#216;M           > 50 66 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024DD8524D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000024DD8525B60, 16 bytes long.
 Data: <8 Q&#216;M           > 38 06 51 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024DD8520A20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000024DD8525B10, 16 bytes long.
 Data: <  Q&#216;M           > 10 06 51 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024DD8525A70, 16 bytes long.
 Data: <&#232; Q&#216;M           > E8 05 51 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024DD8526290, 16 bytes long.
 Data: <&#192; Q&#216;M           > C0 05 51 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024DD8525CF0, 16 bytes long.
 Data: <  Q&#216;M           > 98 05 51 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024DD8525AC0, 16 bytes long.
 Data: <p Q&#216;M           > 70 05 51 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024DD8525DE0, 16 bytes long.
 Data: <H Q&#216;M           > 48 05 51 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024DD8520EA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000024DD8526010, 16 bytes long.
 Data: <  Q&#216;M           > 20 05 51 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024DD8510520, 320 bytes long.
 Data: < `R&#216;M   &#160; R&#216;M   > 10 60 52 D8 4D 02 00 00 A0 0E 52 D8 4D 02 00 00 
{276} normal block at 0x0000024DD85260B0, 16 bytes long.
 Data: <0fR&#216;M           > 30 66 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024DD8525890, 16 bytes long.
 Data: < fR&#216;M           > 08 66 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024DD85213E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000024DD8525980, 16 bytes long.
 Data: <&#224;eR&#216;M           > E0 65 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024DD8520E40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000024DD8525840, 16 bytes long.
 Data: <(eR&#216;M           > 28 65 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024DD85259D0, 16 bytes long.
 Data: < eR&#216;M           > 00 65 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024DD8526330, 16 bytes long.
 Data: <&#216;dR&#216;M           > D8 64 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024DD8525A20, 16 bytes long.
 Data: <&#176;dR&#216;M           > B0 64 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024DD85258E0, 16 bytes long.
 Data: < dR&#216;M           > 88 64 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024DD8526150, 16 bytes long.
 Data: <`dR&#216;M           > 60 64 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024DD85261A0, 16 bytes long.
 Data: <&#192;JR&#216;M           > C0 4A 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024DD8524AC0, 40 bytes long.
 Data: <&#160;aR&#216;M   p&#142;9&#218;M   > A0 61 52 D8 4D 02 00 00 70 8E 39 DA 4D 02 00 00 
{262} normal block at 0x0000024DD8525BB0, 16 bytes long.
 Data: <@dR&#216;M           > 40 64 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024DD85255C0, 16 bytes long.
 Data: < dR&#216;M           > 18 64 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024DD85216E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000024DD85254D0, 16 bytes long.
 Data: <&#240;cR&#216;M           > F0 63 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024DD85263F0, 992 bytes long.
 Data: <&#208;TR&#216;M   &#224; R&#216;M   > D0 54 52 D8 4D 02 00 00 E0 16 52 D8 4D 02 00 00 
{94} normal block at 0x0000024DD8521020, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000024DD851DED0, 16 bytes long.
 Data: <&#208;MR&#216;M           > D0 4D 52 D8 4D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024DD8524DD0, 40 bytes long.
 Data: <&#208;&#222;Q&#216;M     R&#216;M   > D0 DE 51 D8 4D 02 00 00 20 10 52 D8 4D 02 00 00 
{71} normal block at 0x0000024DD851DAC0, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024DD851D2A0, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024DD851CF80, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024DD851CFD0, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024DD851D570, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024DD851D5C0, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024DD851DA20, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024DD851D4D0, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024DD851DE80, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024DD851D750, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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