Task 38582340

Name HIF2A_A03_A42_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND4875_0
Workunit 31546665
Created 13 Dec 2025, 2:14:24 UTC
Sent 13 Dec 2025, 2:14:27 UTC
Report deadline 18 Dec 2025, 2:14:27 UTC
Received 13 Dec 2025, 18:13:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 15 hours 58 min 32 sec
CPU time 15 hours 16 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,392.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 438.58 MB
Peak swap size 4.88 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:11:02 (29104): wrapper (7.9.26016): starting
18:11:02 (29104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
18:11:04 (29104): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:11:04 (29104): 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\12\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\12\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
10:08:11 (29104): C:/Windows/system32/cmd.exe exited; CPU time 54960.359375
10:08:11 (29104): 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: 919618745 bytes.
Dumping objects ->
{3835197} normal block at 0x00000194096F4AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x00000194096F4CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x00000194096F4A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x00000194096F49E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x00000194096F4900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000001940B415640, 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) : {3835109} normal block at 0x00000194096ED5B0, 8 bytes long.
 Data: <  &#185;	&#148;   > 00 00 B9 09 94 01 00 00 
{3833957} normal block at 0x00000194096ED560, 8 bytes long.
 Data: <&#208;&#211;m	&#148;   > D0 D3 6D 09 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000194096E07D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000194096E2010, 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 0x00000194096F5AA0, 16 bytes long.
 Data: <&#168;fo	&#148;           > A8 66 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000194096F5BE0, 16 bytes long.
 Data: < fo	&#148;           > 80 66 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000194096F0C50, 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 0x00000194096F5820, 16 bytes long.
 Data: <Xfo	&#148;           > 58 66 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000194096F57D0, 16 bytes long.
 Data: <0fo	&#148;           > 30 66 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000194096F5D70, 16 bytes long.
 Data: < fo	&#148;           > 08 66 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000194096F5D20, 16 bytes long.
 Data: <&#224;eo	&#148;           > E0 65 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000194096F4B30, 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 0x00000194096F5A50, 16 bytes long.
 Data: <  n	&#148;           > 18 04 6E 09 94 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000194096F0530, 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 0x00000194096F54B0, 16 bytes long.
 Data: <&#240; n	&#148;           > F0 03 6E 09 94 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000194096F5F00, 16 bytes long.
 Data: <&#200; n	&#148;           > C8 03 6E 09 94 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000194096F5A00, 16 bytes long.
 Data: <&#160; n	&#148;           > A0 03 6E 09 94 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000194096F5460, 16 bytes long.
 Data: <x n	&#148;           > 78 03 6E 09 94 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000194096F5EB0, 16 bytes long.
 Data: <P n	&#148;           > 50 03 6E 09 94 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000194096F5CD0, 16 bytes long.
 Data: <( n	&#148;           > 28 03 6E 09 94 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000194096F1070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000194096F5410, 16 bytes long.
 Data: <  n	&#148;           > 00 03 6E 09 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000194096E0300, 320 bytes long.
 Data: < To	&#148;   p o	&#148;   > 10 54 6F 09 94 01 00 00 70 10 6F 09 94 01 00 00 
{274} normal block at 0x00000194096F5B90, 16 bytes long.
 Data: <&#192;eo	&#148;           > C0 65 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000194096F5870, 16 bytes long.
 Data: < eo	&#148;           > 98 65 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000194096F0410, 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 0x00000194096F5C30, 16 bytes long.
 Data: <peo	&#148;           > 70 65 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000194096F12B0, 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 0x00000194096F5640, 16 bytes long.
 Data: <&#184;do	&#148;           > B8 64 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000194096F6040, 16 bytes long.
 Data: < do	&#148;           > 90 64 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000194096F5780, 16 bytes long.
 Data: <hdo	&#148;           > 68 64 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000194096F55F0, 16 bytes long.
 Data: <@do	&#148;           > 40 64 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000194096F5960, 16 bytes long.
 Data: < do	&#148;           > 18 64 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000194096F5E60, 16 bytes long.
 Data: <&#240;co	&#148;           > F0 63 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000194096F58C0, 16 bytes long.
 Data: <&#208;Mo	&#148;           > D0 4D 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000194096F4DD0, 40 bytes long.
 Data: <&#192;Xo	&#148;   @VA &#148;   > C0 58 6F 09 94 01 00 00 40 56 41 0B 94 01 00 00 
{260} normal block at 0x00000194096F5AF0, 16 bytes long.
 Data: <&#208;co	&#148;           > D0 63 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000194096F59B0, 16 bytes long.
 Data: <&#168;co	&#148;           > A8 63 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000194096F1130, 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 0x00000194096F53C0, 16 bytes long.
 Data: < co	&#148;           > 80 63 6F 09 94 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000194096F6380, 992 bytes long.
 Data: <&#192;So	&#148;   0 o	&#148;   > C0 53 6F 09 94 01 00 00 30 11 6F 09 94 01 00 00 
{92} normal block at 0x00000194096F0A10, 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 0x00000194096ED330, 16 bytes long.
 Data: <&#208;&#194;m	&#148;           > D0 C2 6D 09 94 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000194096DC2D0, 40 bytes long.
 Data: <0&#211;n	&#148;     o	&#148;   > 30 D3 6E 09 94 01 00 00 10 0A 6F 09 94 01 00 00 
{69} normal block at 0x00000194096ED510, 16 bytes long.
 Data: < &#234;, &#247;           > 80 EA 2C 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000194096EDB50, 16 bytes long.
 Data: <@&#233;, &#247;           > 40 E9 2C 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000194096ED420, 16 bytes long.
 Data: <&#248;W) &#247;           > F8 57 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000194096ED4C0, 16 bytes long.
 Data: <&#216;W) &#247;           > D8 57 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000194096ECED0, 16 bytes long.
 Data: <P ) &#247;           > 50 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000194096ED010, 16 bytes long.
 Data: <0 ) &#247;           > 30 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000194096ECDE0, 16 bytes long.
 Data: <&#224; ) &#247;           > E0 02 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000194096ED790, 16 bytes long.
 Data: <  ) &#247;           > 10 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000194096ED7E0, 16 bytes long.
 Data: <p ) &#247;           > 70 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000194096ED740, 16 bytes long.
 Data: < &#192;' &#247;           > 18 C0 27 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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