Task 38583050

Name HIF2A_A26_A20_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND3775_0
Workunit 31547254
Created 13 Dec 2025, 18:07:01 UTC
Sent 13 Dec 2025, 18:07:04 UTC
Report deadline 18 Dec 2025, 18:07:04 UTC
Received 14 Dec 2025, 5:04:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 2 hours 3 min 42 sec
CPU time 2 hours 1 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.63 MB
Peak swap size 6.54 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:00:09 (76680): wrapper (7.9.26016): starting
19:00:09 (76680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
19:00:10 (76680): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:00:10 (76680): 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\2\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\2\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
21:03:16 (76680): C:/Windows/system32/cmd.exe exited; CPU time 7299.531250
21:03:16 (76680): 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: 198149625 bytes.
Dumping objects ->
{3835621} normal block at 0x00000238BF969790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x00000238BDB854A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x00000238BDB85B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x00000238BDB85AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x00000238BDB859E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x00000238BF91A940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x00000238BF92F410, 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) : {3835532} normal block at 0x00000238BDB7E3B0, 8 bytes long.
 Data: <   &#190;8   > 00 00 0C BE 38 02 00 00 
{3834725} normal block at 0x00000238BF92F0A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x00000238BDB7D9B0, 8 bytes long.
 Data: < &#234;|&#191;8   > 90 EA 7C BF 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000238BDB719E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000238BDB72B10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000238BDB86DB0, 16 bytes long.
 Data: <(s&#184;&#189;8           > 28 73 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000238BDB863B0, 16 bytes long.
 Data: < s&#184;&#189;8           > 00 73 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000238BDB80CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000238BDB86630, 16 bytes long.
 Data: <&#216;r&#184;&#189;8           > D8 72 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000238BDB86090, 16 bytes long.
 Data: <&#176;r&#184;&#189;8           > B0 72 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000238BDB86E50, 16 bytes long.
 Data: < r&#184;&#189;8           > 88 72 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000238BDB86950, 16 bytes long.
 Data: <`r&#184;&#189;8           > 60 72 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000238BDB85510, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000238BDB86C70, 16 bytes long.
 Data: <h &#183;&#189;8           > 68 0D B7 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000238BDB80A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000238BDB86900, 16 bytes long.
 Data: <@ &#183;&#189;8           > 40 0D B7 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000238BDB86590, 16 bytes long.
 Data: <  &#183;&#189;8           > 18 0D B7 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000238BDB86C20, 16 bytes long.
 Data: <&#240; &#183;&#189;8           > F0 0C B7 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000238BDB864A0, 16 bytes long.
 Data: <&#200; &#183;&#189;8           > C8 0C B7 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000238BDB86360, 16 bytes long.
 Data: <&#160; &#183;&#189;8           > A0 0C B7 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000238BDB86040, 16 bytes long.
 Data: <x &#183;&#189;8           > 78 0C B7 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000238BDB808F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000238BDB862C0, 16 bytes long.
 Data: <P &#183;&#189;8           > 50 0C B7 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000238BDB70C50, 320 bytes long.
 Data: <&#192;b&#184;&#189;8   &#240; &#184;&#189;8   > C0 62 B8 BD 38 02 00 00 F0 08 B8 BD 38 02 00 00 
{279} normal block at 0x00000238BDB866D0, 16 bytes long.
 Data: <@r&#184;&#189;8           > 40 72 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000238BDB867C0, 16 bytes long.
 Data: < r&#184;&#189;8           > 18 72 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000238BDB80470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000238BDB86310, 16 bytes long.
 Data: <&#240;q&#184;&#189;8           > F0 71 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000238BDB80A10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000238BDB86BD0, 16 bytes long.
 Data: <8q&#184;&#189;8           > 38 71 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000238BDB86540, 16 bytes long.
 Data: < q&#184;&#189;8           > 10 71 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000238BDB86D60, 16 bytes long.
 Data: <&#232;p&#184;&#189;8           > E8 70 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000238BDB86770, 16 bytes long.
 Data: <&#192;p&#184;&#189;8           > C0 70 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000238BDB86F90, 16 bytes long.
 Data: < p&#184;&#189;8           > 98 70 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000238BDB86720, 16 bytes long.
 Data: <pp&#184;&#189;8           > 70 70 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000238BDB861D0, 16 bytes long.
 Data: < U&#184;&#189;8           > 80 55 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000238BDB85580, 40 bytes long.
 Data: <&#208;a&#184;&#189;8   @&#169;&#145;&#191;8   > D0 61 B8 BD 38 02 00 00 40 A9 91 BF 38 02 00 00 
{265} normal block at 0x00000238BDB86B80, 16 bytes long.
 Data: <Pp&#184;&#189;8           > 50 70 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000238BDB865E0, 16 bytes long.
 Data: <(p&#184;&#189;8           > 28 70 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000238BDB80E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000238BDB86B30, 16 bytes long.
 Data: < p&#184;&#189;8           > 00 70 B8 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000238BDB87000, 992 bytes long.
 Data: <0k&#184;&#189;8   0 &#184;&#189;8   > 30 6B B8 BD 38 02 00 00 30 0E B8 BD 38 02 00 00 
{97} normal block at 0x00000238BDB809B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000238BDB7E860, 16 bytes long.
 Data: <&#224;&#247;&#182;&#189;8           > E0 F7 B6 BD 38 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000238BDB6F7E0, 40 bytes long.
 Data: <`&#232;&#183;&#189;8   &#176;	&#184;&#189;8   > 60 E8 B7 BD 38 02 00 00 B0 09 B8 BD 38 02 00 00 
{74} normal block at 0x00000238BDB7DCD0, 16 bytes long.
 Data: < &#234; F&#246;           > 80 EA 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000238BDB7E8B0, 16 bytes long.
 Data: <@&#233; F&#246;           > 40 E9 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000238BDB7D960, 16 bytes long.
 Data: <&#248;W F&#246;           > F8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000238BDB7E360, 16 bytes long.
 Data: <&#216;W F&#246;           > D8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000238BDB7E310, 16 bytes long.
 Data: <P  F&#246;           > 50 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000238BDB7DC80, 16 bytes long.
 Data: <0  F&#246;           > 30 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000238BDB7E540, 16 bytes long.
 Data: <&#224;  F&#246;           > E0 02 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000238BDB7DB40, 16 bytes long.
 Data: <   F&#246;           > 10 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000238BDB7E810, 16 bytes long.
 Data: <p  F&#246;           > 70 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000238BDB7E7C0, 16 bytes long.
 Data: < &#192; F&#246;           > 18 C0 10 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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