Task 38582412

Name HIF2A_A29_A02_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND9317_0
Workunit 31546731
Created 13 Dec 2025, 4:05:49 UTC
Sent 13 Dec 2025, 4:05:59 UTC
Report deadline 18 Dec 2025, 4:05:59 UTC
Received 13 Dec 2025, 6:52:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627777
Run time 2 hours 46 min 37 sec
CPU time 2 hours 52 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,797.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 421.31 MB
Peak swap size 6.49 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:08:35 (18132): wrapper (7.9.26016): starting
23:08:35 (18132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A02_0.pdb
QB_A29_A02_0.xml
QB_A29_A02_equil.pdb
QB_A29_A02.inpcrd
QB_A29_A02_input.yaml
QB_A29_A02_mdlambda.pdb
QB_A29_A02_min.pdb
QB_A29_A02_npt.pdb
QB_A29_A02.pdb
QB_A29_A02.prmtop
QB_A29_A02_sys.xml
QB_A29_A02_therm.pdb
run.bat
run.sh
23:08:36 (18132): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:08:36 (18132): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:51:38 (18132): C:/Windows/system32/cmd.exe exited; CPU time 10378.750000
01:51:38 (18132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 117522751 bytes.
Dumping objects ->
{3835314} normal block at 0x000002CA44926260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000002CA449266C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x000002CA44926C70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x000002CA44926420, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000002CA449261F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x000002CA463ED090, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002CA448FF600, 255 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) : {3835225} normal block at 0x000002CA448F6910, 8 bytes long.
 Data: <   F&#202;   > 00 00 18 46 CA 02 00 00 
{3834582} normal block at 0x000002CA448FF4C0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002CA448F69B0, 8 bytes long.
 Data: <` NF&#202;   > 60 14 4E 46 CA 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002CA448FF740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CA448E58C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002CA44900690, 16 bytes long.
 Data: <&#248;- D&#202;           > F8 2D 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CA44900F50, 16 bytes long.
 Data: <&#208;- D&#202;           > D0 2D 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CA448F79A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002CA44900550, 16 bytes long.
 Data: <&#168;- D&#202;           > A8 2D 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CA44900C80, 16 bytes long.
 Data: < - D&#202;           > 80 2D 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CA44900F00, 16 bytes long.
 Data: <X- D&#202;           > 58 2D 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CA44901040, 16 bytes long.
 Data: <0- D&#202;           > 30 2D 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CA448FBD60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002CA44900EB0, 16 bytes long.
 Data: <XX&#142;D&#202;           > 58 58 8E 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CA448F6DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002CA44901310, 16 bytes long.
 Data: <0X&#142;D&#202;           > 30 58 8E 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CA44900C30, 16 bytes long.
 Data: < X&#142;D&#202;           > 08 58 8E 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CA44900BE0, 16 bytes long.
 Data: <&#224;W&#142;D&#202;           > E0 57 8E 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CA44900AA0, 16 bytes long.
 Data: <&#184;W&#142;D&#202;           > B8 57 8E 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CA449011D0, 16 bytes long.
 Data: < W&#142;D&#202;           > 90 57 8E 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CA44900A50, 16 bytes long.
 Data: <hW&#142;D&#202;           > 68 57 8E 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CA448F7B80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002CA449009B0, 16 bytes long.
 Data: <@W&#142;D&#202;           > 40 57 8E 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CA448E5740, 320 bytes long.
 Data: <&#176;	 D&#202;    { D&#202;   > B0 09 90 44 CA 02 00 00 80 7B 8F 44 CA 02 00 00 
{268} normal block at 0x000002CA44901400, 16 bytes long.
 Data: < - D&#202;           > 10 2D 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CA44900960, 16 bytes long.
 Data: <&#232;, D&#202;           > E8 2C 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CA448F7940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002CA449008C0, 16 bytes long.
 Data: <&#192;, D&#202;           > C0 2C 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CA448F77C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002CA44900E60, 16 bytes long.
 Data: < , D&#202;           > 08 2C 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CA44900A00, 16 bytes long.
 Data: <&#224;+ D&#202;           > E0 2B 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CA449014A0, 16 bytes long.
 Data: <&#184;+ D&#202;           > B8 2B 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CA44900E10, 16 bytes long.
 Data: < + D&#202;           > 90 2B 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CA44900910, 16 bytes long.
 Data: <h+ D&#202;           > 68 2B 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CA44900DC0, 16 bytes long.
 Data: <@+ D&#202;           > 40 2B 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CA44900D20, 16 bytes long.
 Data: < &#191; D&#202;           > 90 BF 8F 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002CA448FBF90, 40 bytes long.
 Data: <   D&#202;    &#208;>F&#202;   > 20 0D 90 44 CA 02 00 00 90 D0 3E 46 CA 02 00 00 
{254} normal block at 0x000002CA44901360, 16 bytes long.
 Data: < + D&#202;           > 20 2B 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002CA44900640, 16 bytes long.
 Data: <&#248;* D&#202;           > F8 2A 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002CA448F74C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002CA44900D70, 16 bytes long.
 Data: <&#208;* D&#202;           > D0 2A 90 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002CA44902AD0, 992 bytes long.
 Data: <p  D&#202;   &#192;t D&#202;   > 70 0D 90 44 CA 02 00 00 C0 74 8F 44 CA 02 00 00 
{86} normal block at 0x000002CA448F7820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002CA448F6820, 16 bytes long.
 Data: <&#176;&#190; D&#202;           > B0 BE 8F 44 CA 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002CA448FBEB0, 40 bytes long.
 Data: < h D&#202;    x D&#202;   > 20 68 8F 44 CA 02 00 00 20 78 8F 44 CA 02 00 00 
{63} normal block at 0x000002CA448F6050, 16 bytes long.
 Data: < &#234;M &#246;           > 80 EA 4D 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CA448F66E0, 16 bytes long.
 Data: <@&#233;M &#246;           > 40 E9 4D 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CA448F6640, 16 bytes long.
 Data: <&#248;WJ &#246;           > F8 57 4A 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CA448F6460, 16 bytes long.
 Data: <&#216;WJ &#246;           > D8 57 4A 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CA448F6A50, 16 bytes long.
 Data: <P J &#246;           > 50 04 4A 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CA448F6960, 16 bytes long.
 Data: <0 J &#246;           > 30 04 4A 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002CA448F5D80, 16 bytes long.
 Data: <&#224; J &#246;           > E0 02 4A 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002CA448F6550, 16 bytes long.
 Data: <  J &#246;           > 10 04 4A 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002CA448F6500, 16 bytes long.
 Data: <p J &#246;           > 70 04 4A 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002CA448F5EC0, 16 bytes long.
 Data: < &#192;H &#246;           > 18 C0 48 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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