Task 38581306

Name HIF2A_A03_A42_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6462_0
Workunit 31545832
Created 12 Dec 2025, 10:44:03 UTC
Sent 12 Dec 2025, 10:44:05 UTC
Report deadline 17 Dec 2025, 10:44:05 UTC
Received 13 Dec 2025, 9:56:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626819
Run time 2 hours 19 min 46 sec
CPU time 2 hours 10 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,360.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.51 MB
Peak swap size 6.60 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:36:31 (17048): wrapper (7.9.26016): starting
02:36:31 (17048): 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
02:36:32 (17048): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:36:32 (17048): 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 'F:\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 'F:\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
04:54:57 (17048): C:/Windows/system32/cmd.exe exited; CPU time 7824.734375
04:54:57 (17048): 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: 192195897 bytes.
Dumping objects ->
{3835419} normal block at 0x00000238CBFA1140, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x00000238CBFA1B50, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x00000238CBFA1060, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835386} normal block at 0x00000238CBFA1680, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x00000238CBFA1610, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835344} normal block at 0x00000238CC4396B0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835331} normal block at 0x00000238CA4DCDB0, 8 bytes long.
 Data: <  F&#202;8   > 00 00 46 CA 38 02 00 00 
{3834127} normal block at 0x00000238CA4DC0E0, 8 bytes long.
 Data: <&#240;&#233;L&#202;8   > F0 E9 4C CA 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x00000238CA4D2700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x00000238CA4D3320, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x00000238CA4E6FB0, 16 bytes long.
 Data: <  N&#202;8           > 18 80 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x00000238CA4E7A50, 16 bytes long.
 Data: <&#240; N&#202;8           > F0 7F 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x00000238CA4E5760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x00000238CA4E7B40, 16 bytes long.
 Data: <&#200; N&#202;8           > C8 7F 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000238CA4E7BE0, 16 bytes long.
 Data: <&#160; N&#202;8           > A0 7F 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000238CA4E7B90, 16 bytes long.
 Data: <x N&#202;8           > 78 7F 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000238CA4E7AA0, 16 bytes long.
 Data: <P N&#202;8           > 50 7F 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000238CA4E1580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x00000238CA4E7A00, 16 bytes long.
 Data: <  M&#202;8           > 88 1A 4D CA 38 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000238CA4E55E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x00000238CA4E74B0, 16 bytes long.
 Data: <` M&#202;8           > 60 1A 4D CA 38 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000238CA4E73C0, 16 bytes long.
 Data: <8 M&#202;8           > 38 1A 4D CA 38 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000238CA4E7AF0, 16 bytes long.
 Data: <  M&#202;8           > 10 1A 4D CA 38 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000238CA4E78C0, 16 bytes long.
 Data: <&#232; M&#202;8           > E8 19 4D CA 38 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000238CA4E7780, 16 bytes long.
 Data: <&#192; M&#202;8           > C0 19 4D CA 38 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000238CA4E7370, 16 bytes long.
 Data: <  M&#202;8           > 98 19 4D CA 38 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000238CA4E5100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x00000238CA4E7690, 16 bytes long.
 Data: <p M&#202;8           > 70 19 4D CA 38 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000238CA4D1970, 320 bytes long.
 Data: < vN&#202;8    QN&#202;8   > 90 76 4E CA 38 02 00 00 00 51 4E CA 38 02 00 00 
{293} normal block at 0x00000238CA4E7870, 16 bytes long.
 Data: <0 N&#202;8           > 30 7F 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000238CA4E7460, 16 bytes long.
 Data: <  N&#202;8           > 08 7F 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000238CA4E5BE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x00000238CA4E7280, 16 bytes long.
 Data: <&#224;~N&#202;8           > E0 7E 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000238CA4E4E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x00000238CA4E7820, 16 bytes long.
 Data: <(~N&#202;8           > 28 7E 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000238CA4E7500, 16 bytes long.
 Data: < ~N&#202;8           > 00 7E 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000238CA4E7230, 16 bytes long.
 Data: <&#216;}N&#202;8           > D8 7D 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000238CA4E6F60, 16 bytes long.
 Data: <&#176;}N&#202;8           > B0 7D 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000238CA4E71E0, 16 bytes long.
 Data: < }N&#202;8           > 88 7D 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000238CA4E7730, 16 bytes long.
 Data: <`}N&#202;8           > 60 7D 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000238CA4E7190, 16 bytes long.
 Data: <` N&#202;8           > 60 16 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000238CA4E1660, 40 bytes long.
 Data: < qN&#202;8   &#176;&#150;C&#204;8   > 90 71 4E CA 38 02 00 00 B0 96 43 CC 38 02 00 00 
{279} normal block at 0x00000238CA4E70F0, 16 bytes long.
 Data: <@}N&#202;8           > 40 7D 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000238CA4E7C30, 16 bytes long.
 Data: < }N&#202;8           > 18 7D 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000238CA4E5520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x00000238CA4E70A0, 16 bytes long.
 Data: <&#240;|N&#202;8           > F0 7C 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000238CA4E7CF0, 992 bytes long.
 Data: <&#160;pN&#202;8    UN&#202;8   > A0 70 4E CA 38 02 00 00 20 55 4E CA 38 02 00 00 
{111} normal block at 0x00000238CA4E5340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x00000238CA4DCD10, 16 bytes long.
 Data: <&#192; N&#202;8           > C0 13 4E CA 38 02 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x00000238CA4E13C0, 40 bytes long.
 Data: < &#205;M&#202;8   @SN&#202;8   > 10 CD 4D CA 38 02 00 00 40 53 4E CA 38 02 00 00 
{86} normal block at 0x00000238CA4DCCC0, 16 bytes long.
 Data: < &#234; x&#246;           > 80 EA 98 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000238CA4DCC70, 16 bytes long.
 Data: <@&#233; x&#246;           > 40 E9 98 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000238CA4DCEF0, 16 bytes long.
 Data: <&#248;W&#149;x&#246;           > F8 57 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000238CA4DCF90, 16 bytes long.
 Data: <&#216;W&#149;x&#246;           > D8 57 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000238CA4DCF40, 16 bytes long.
 Data: <P &#149;x&#246;           > 50 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000238CA4DCE50, 16 bytes long.
 Data: <0 &#149;x&#246;           > 30 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000238CA4DCC20, 16 bytes long.
 Data: <&#224; &#149;x&#246;           > E0 02 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000238CA4DCBD0, 16 bytes long.
 Data: <  &#149;x&#246;           > 10 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000238CA4DC7C0, 16 bytes long.
 Data: <p &#149;x&#246;           > 70 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000238CA4DC680, 16 bytes long.
 Data: < &#192;&#147;x&#246;           > 18 C0 93 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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