Task 38581340

Name HIF2A_A10_A38_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND0252_0
Workunit 31545865
Created 12 Dec 2025, 10:45:08 UTC
Sent 12 Dec 2025, 10:45:26 UTC
Report deadline 17 Dec 2025, 10:45:26 UTC
Received 13 Dec 2025, 7:38:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610109
Run time 9 hours 55 min 13 sec
CPU time 7 hours 38 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,308.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.05 MB
Peak swap size 18.46 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:44:52 (25332): wrapper (7.9.26016): starting
16:44:52 (25332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A38_0.pdb
QB_A10_A38_0.xml
QB_A10_A38_equil.pdb
QB_A10_A38.inpcrd
QB_A10_A38_input.yaml
QB_A10_A38_mdlambda.pdb
QB_A10_A38_min.pdb
QB_A10_A38_npt.pdb
QB_A10_A38.pdb
QB_A10_A38.prmtop
QB_A10_A38_sys.xml
QB_A10_A38_therm.pdb
run.bat
run.sh
16:44:54 (25332): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:44:54 (25332): 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\3\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\3\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
02:38:06 (25332): C:/Windows/system32/cmd.exe exited; CPU time 27486.343750
02:38:06 (25332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 439730367 bytes.
Dumping objects ->
{3835360} normal block at 0x0000000002708F20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x00000000027091C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x0000000002708CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x00000000006054E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000000000605400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x000000000271B530, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000000000066AC40, 141 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) : {3835271} normal block at 0x00000000005FE1F0, 8 bytes long.
 Data: <  &#142;     > 00 00 8E 00 00 00 00 00 
{3834614} normal block at 0x000000000066A830, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000000005FDCA0, 8 bytes long.
 Data: < Lw     > 80 4C 77 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000000005F1420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000000005F22A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000000006066E0, 16 bytes long.
 Data: <xo`             > 78 6F 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000605F10, 16 bytes long.
 Data: <Po`             > 50 6F 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000000000601AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000000006068C0, 16 bytes long.
 Data: <(o`             > 28 6F 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000606230, 16 bytes long.
 Data: < o`             > 00 6F 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000000000605EC0, 16 bytes long.
 Data: <&#216;n`             > D8 6E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000605E20, 16 bytes long.
 Data: <&#176;n`             > B0 6E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000605010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000000000605DD0, 16 bytes long.
 Data: <&#200;&#255;^             > C8 FF 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000601B90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000000000606910, 16 bytes long.
 Data: <&#160;&#255;^             > A0 FF 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000006061E0, 16 bytes long.
 Data: <x&#255;^             > 78 FF 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000605D80, 16 bytes long.
 Data: <P&#255;^             > 50 FF 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000606050, 16 bytes long.
 Data: <(&#255;^             > 28 FF 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000606690, 16 bytes long.
 Data: < &#255;^             > 00 FF 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000606BE0, 16 bytes long.
 Data: <&#216;&#254;^             > D8 FE 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000601350, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{276} normal block at 0x00000000006069B0, 16 bytes long.
 Data: <&#176;&#254;^             > B0 FE 5E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005EFEB0, 320 bytes long.
 Data: <&#176;i`     P `     > B0 69 60 00 00 00 00 00 50 13 60 00 00 00 00 00 
{274} normal block at 0x0000000000606B90, 16 bytes long.
 Data: < n`             > 90 6E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000606190, 16 bytes long.
 Data: <hn`             > 68 6E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000601E30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000000000606730, 16 bytes long.
 Data: <@n`             > 40 6E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000601590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000000000606820, 16 bytes long.
 Data: < m`             > 88 6D 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000605D30, 16 bytes long.
 Data: <`m`             > 60 6D 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000000000606B40, 16 bytes long.
 Data: <8m`             > 38 6D 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000006063C0, 16 bytes long.
 Data: < m`             > 10 6D 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000606370, 16 bytes long.
 Data: <&#232;l`             > E8 6C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000606640, 16 bytes long.
 Data: <&#192;l`             > C0 6C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000605C90, 16 bytes long.
 Data: <&#192;N`             > C0 4E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000604EC0, 40 bytes long.
 Data: < \`     0&#181;q     > 90 5C 60 00 00 00 00 00 30 B5 71 02 00 00 00 00 
{260} normal block at 0x0000000000606A00, 16 bytes long.
 Data: <&#160;l`             > A0 6C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000006062D0, 16 bytes long.
 Data: <xl`             > 78 6C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000006014D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000000000606140, 16 bytes long.
 Data: <Pl`             > 50 6C 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000000000606C50, 992 bytes long.
 Data: <@a`     &#208; `     > 40 61 60 00 00 00 00 00 D0 14 60 00 00 00 00 00 
{92} normal block at 0x00000000006012F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000000005FE150, 16 bytes long.
 Data: <PN`             > 50 4E 60 00 00 00 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000000000604E50, 40 bytes long.
 Data: <P&#225;_     &#240; `     > 50 E1 5F 00 00 00 00 00 F0 12 60 00 00 00 00 00 
{69} normal block at 0x00000000005FDE80, 16 bytes long.
 Data: < &#234;&#247; &#247;           > 80 EA F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000000005FDB60, 16 bytes long.
 Data: <@&#233;&#247; &#247;           > 40 E9 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000000005FDB10, 16 bytes long.
 Data: <&#248;W&#244; &#247;           > F8 57 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000000005FE240, 16 bytes long.
 Data: <&#216;W&#244; &#247;           > D8 57 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000000005FDF70, 16 bytes long.
 Data: <P &#244; &#247;           > 50 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000005FD570, 16 bytes long.
 Data: <0 &#244; &#247;           > 30 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000005FD700, 16 bytes long.
 Data: <&#224; &#244; &#247;           > E0 02 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000005FD4D0, 16 bytes long.
 Data: <  &#244; &#247;           > 10 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000005FE0B0, 16 bytes long.
 Data: <p &#244; &#247;           > 70 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000005FD660, 16 bytes long.
 Data: < &#192;&#242; &#247;           > 18 C0 F2 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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