Task 38584356

Name HIF2A_A41_A30_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND7698_1
Workunit 31546096
Created 17 Dec 2025, 10:54:55 UTC
Sent 17 Dec 2025, 10:55:01 UTC
Report deadline 22 Dec 2025, 10:55:01 UTC
Received 17 Dec 2025, 17:17:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 3 hours 10 min 21 sec
CPU time 3 hours 4 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,400.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.74 MB
Peak swap size 12.51 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:07:04 (632964): wrapper (7.9.26016): starting
07:07:04 (632964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A30_0.pdb
QB_A41_A30_0.xml
QB_A41_A30_equil.pdb
QB_A41_A30.inpcrd
QB_A41_A30_input.yaml
QB_A41_A30_mdlambda.pdb
QB_A41_A30_min.pdb
QB_A41_A30_npt.pdb
QB_A41_A30.pdb
QB_A41_A30.prmtop
QB_A41_A30_sys.xml
QB_A41_A30_therm.pdb
run.bat
run.sh
07:07:05 (632964): Library/usr/bin/tar.exe exited; CPU time 0.062500
07:07:05 (632964): 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\27\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\27\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
10:15:55 (632964): C:/Windows/system32/cmd.exe exited; CPU time 11077.546875
10:15:55 (632964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 233807832 bytes.
Dumping objects ->
{3835633} normal block at 0x000001CBE82ACC80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x000001CBE82AD3F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x000001CBE82AD4D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x000001CBE82ACD60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x000001CBE65A4E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x000001CBE82F7440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001CBE830D780, 85 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) : {3835544} normal block at 0x000001CBE659D210, 8 bytes long.
 Data: <  S&#230;&#203;   > 00 00 53 E6 CB 01 00 00 
{3834735} normal block at 0x000001CBE830D280, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001CBE659D800, 8 bytes long.
 Data: <0&#215;X&#230;&#203;   > 30 D7 58 E6 CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001CBE6591630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001CBE65919A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001CBE65A57C0, 16 bytes long.
 Data: < fZ&#230;&#203;           > 98 66 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CBE65A5720, 16 bytes long.
 Data: <pfZ&#230;&#203;           > 70 66 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CBE659FA20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001CBE65A5860, 16 bytes long.
 Data: <HfZ&#230;&#203;           > 48 66 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CBE65A56D0, 16 bytes long.
 Data: < fZ&#230;&#203;           > 20 66 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CBE65A5680, 16 bytes long.
 Data: <&#248;eZ&#230;&#203;           > F8 65 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CBE65A55E0, 16 bytes long.
 Data: <&#208;eZ&#230;&#203;           > D0 65 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CBE65A4B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001CBE65A5590, 16 bytes long.
 Data: <8 Y&#230;&#203;           > 38 07 59 E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CBE659F420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001CBE65A5540, 16 bytes long.
 Data: <  Y&#230;&#203;           > 10 07 59 E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CBE65A54F0, 16 bytes long.
 Data: <&#232; Y&#230;&#203;           > E8 06 59 E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CBE65A53B0, 16 bytes long.
 Data: <&#192; Y&#230;&#203;           > C0 06 59 E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CBE65A6300, 16 bytes long.
 Data: <  Y&#230;&#203;           > 98 06 59 E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CBE65A62B0, 16 bytes long.
 Data: <p Y&#230;&#203;           > 70 06 59 E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CBE65A5400, 16 bytes long.
 Data: <H Y&#230;&#203;           > 48 06 59 E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CBE659F5A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001CBE65A6260, 16 bytes long.
 Data: <  Y&#230;&#203;           > 20 06 59 E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CBE6590620, 320 bytes long.
 Data: <`bZ&#230;&#203;   &#160;&#245;Y&#230;&#203;   > 60 62 5A E6 CB 01 00 00 A0 F5 59 E6 CB 01 00 00 
{280} normal block at 0x000001CBE65A61C0, 16 bytes long.
 Data: <&#176;eZ&#230;&#203;           > B0 65 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CBE65A6120, 16 bytes long.
 Data: < eZ&#230;&#203;           > 88 65 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CBE659FBA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001CBE65A6080, 16 bytes long.
 Data: <`eZ&#230;&#203;           > 60 65 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CBE659F3C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001CBE65A5DB0, 16 bytes long.
 Data: <&#168;dZ&#230;&#203;           > A8 64 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CBE65A5D60, 16 bytes long.
 Data: < dZ&#230;&#203;           > 80 64 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CBE65A59A0, 16 bytes long.
 Data: <XdZ&#230;&#203;           > 58 64 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CBE65A59F0, 16 bytes long.
 Data: <0dZ&#230;&#203;           > 30 64 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CBE65A5770, 16 bytes long.
 Data: < dZ&#230;&#203;           > 08 64 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CBE65A6170, 16 bytes long.
 Data: <&#224;cZ&#230;&#203;           > E0 63 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CBE65A5C20, 16 bytes long.
 Data: <@JZ&#230;&#203;           > 40 4A 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CBE65A4A40, 40 bytes long.
 Data: < \Z&#230;&#203;   @t/&#232;&#203;   > 20 5C 5A E6 CB 01 00 00 40 74 2F E8 CB 01 00 00 
{266} normal block at 0x000001CBE65A5F90, 16 bytes long.
 Data: <&#192;cZ&#230;&#203;           > C0 63 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CBE65A6030, 16 bytes long.
 Data: < cZ&#230;&#203;           > 98 63 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CBE659FE40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001CBE65A54A0, 16 bytes long.
 Data: <pcZ&#230;&#203;           > 70 63 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CBE65A6370, 992 bytes long.
 Data: <&#160;TZ&#230;&#203;   @&#254;Y&#230;&#203;   > A0 54 5A E6 CB 01 00 00 40 FE 59 E6 CB 01 00 00 
{98} normal block at 0x000001CBE659F540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001CBE659D0D0, 16 bytes long.
 Data: <&#176;JZ&#230;&#203;           > B0 4A 5A E6 CB 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001CBE65A4AB0, 40 bytes long.
 Data: <&#208;&#208;Y&#230;&#203;   @&#245;Y&#230;&#203;   > D0 D0 59 E6 CB 01 00 00 40 F5 59 E6 CB 01 00 00 
{75} normal block at 0x000001CBE659D2B0, 16 bytes long.
 Data: < &#234;pk&#246;           > 80 EA 70 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CBE659D120, 16 bytes long.
 Data: <@&#233;pk&#246;           > 40 E9 70 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CBE659DA80, 16 bytes long.
 Data: <&#248;Wmk&#246;           > F8 57 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CBE659D760, 16 bytes long.
 Data: <&#216;Wmk&#246;           > D8 57 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CBE659D260, 16 bytes long.
 Data: <P mk&#246;           > 50 04 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CBE659D170, 16 bytes long.
 Data: <0 mk&#246;           > 30 04 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CBE659D490, 16 bytes long.
 Data: <&#224; mk&#246;           > E0 02 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CBE659D530, 16 bytes long.
 Data: <  mk&#246;           > 10 04 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CBE659DE40, 16 bytes long.
 Data: <p mk&#246;           > 70 04 6D 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CBE659E020, 16 bytes long.
 Data: < &#192;kk&#246;           > 18 C0 6B 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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