Task 38582427

Name HIF2A_A32_A06_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4377_0
Workunit 31546743
Created 13 Dec 2025, 4:22:25 UTC
Sent 13 Dec 2025, 4:22:29 UTC
Report deadline 18 Dec 2025, 4:22:29 UTC
Received 13 Dec 2025, 11:20:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 2 hours 0 min 24 sec
CPU time 1 hours 58 min 56 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 480.52 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>
01:20:03 (44668): wrapper (7.9.26016): starting
01:20:03 (44668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
01:20:04 (44668): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:20:04 (44668): 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\3\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\3\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
03:19:51 (44668): C:/Windows/system32/cmd.exe exited; CPU time 7136.437500
03:19:51 (44668): 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: 190405995 bytes.
Dumping objects ->
{3835621} normal block at 0x000002447BF13AE0, 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 0x000002447A164E80, 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 0x000002447A164E10, 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 0x000002447A164B70, 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 0x000002447A164DA0, 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 0x000002447BEB40F0, 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 0x000002447BECF400, 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 0x000002447A15D6C0, 8 bytes long.
 Data: <  ezD   > 00 00 65 7A 44 02 00 00 
{3834725} normal block at 0x000002447BECEDD0, 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 0x000002447A15D300, 8 bytes long.
 Data: <&#224;&#226;&#220;{D   > E0 E2 DC 7B 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002447A151740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002447A14CE70, 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 0x000002447A165D00, 16 bytes long.
 Data: <&#248;i zD           > F8 69 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002447A166160, 16 bytes long.
 Data: <&#208;i zD           > D0 69 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002447A15FA40, 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 0x000002447A165CB0, 16 bytes long.
 Data: <&#168;i zD           > A8 69 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002447A165C10, 16 bytes long.
 Data: < i zD           > 80 69 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002447A166480, 16 bytes long.
 Data: <Xi zD           > 58 69 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002447A165BC0, 16 bytes long.
 Data: <0i zD           > 30 69 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002447A165200, 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 0x000002447A165940, 16 bytes long.
 Data: <&#200;  zD           > C8 14 15 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002447A15F980, 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 0x000002447A165DA0, 16 bytes long.
 Data: <&#160;  zD           > A0 14 15 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002447A1658A0, 16 bytes long.
 Data: <x  zD           > 78 14 15 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002447A165B70, 16 bytes long.
 Data: <P  zD           > 50 14 15 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002447A166430, 16 bytes long.
 Data: <(  zD           > 28 14 15 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002447A1663E0, 16 bytes long.
 Data: <   zD           > 00 14 15 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002447A165C60, 16 bytes long.
 Data: <&#216;  zD           > D8 13 15 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002447A15FB00, 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 0x000002447A166110, 16 bytes long.
 Data: <&#176;  zD           > B0 13 15 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002447A1513B0, 320 bytes long.
 Data: < a zD    &#251; zD   > 10 61 16 7A 44 02 00 00 00 FB 15 7A 44 02 00 00 
{279} normal block at 0x000002447A165DF0, 16 bytes long.
 Data: < i zD           > 10 69 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002447A165B20, 16 bytes long.
 Data: <&#232;h zD           > E8 68 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002447A15F380, 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 0x000002447A165A80, 16 bytes long.
 Data: <&#192;h zD           > C0 68 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002447A15F6E0, 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 0x000002447A165FD0, 16 bytes long.
 Data: < h zD           > 08 68 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002447A165AD0, 16 bytes long.
 Data: <&#224;g zD           > E0 67 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002447A1662F0, 16 bytes long.
 Data: <&#184;g zD           > B8 67 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002447A165990, 16 bytes long.
 Data: < g zD           > 90 67 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002447A1657B0, 16 bytes long.
 Data: <hg zD           > 68 67 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002447A1659E0, 16 bytes long.
 Data: <@g zD           > 40 67 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002447A166610, 16 bytes long.
 Data: <&#240;N zD           > F0 4E 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002447A164EF0, 40 bytes long.
 Data: < f zD   &#240;@&#235;{D   > 10 66 16 7A 44 02 00 00 F0 40 EB 7B 44 02 00 00 
{265} normal block at 0x000002447A166390, 16 bytes long.
 Data: < g zD           > 20 67 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002447A1658F0, 16 bytes long.
 Data: <&#248;f zD           > F8 66 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002447A15F920, 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 0x000002447A166520, 16 bytes long.
 Data: <&#208;f zD           > D0 66 16 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002447A1666D0, 992 bytes long.
 Data: < e zD    &#249; zD   > 20 65 16 7A 44 02 00 00 20 F9 15 7A 44 02 00 00 
{97} normal block at 0x000002447A160220, 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 0x000002447A15DF80, 16 bytes long.
 Data: <&#160;&#214; zD           > A0 D6 14 7A 44 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002447A14D6A0, 40 bytes long.
 Data: < &#223; zD      zD   > 80 DF 15 7A 44 02 00 00 20 02 16 7A 44 02 00 00 
{74} normal block at 0x000002447A15D030, 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 0x000002447A15D670, 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 0x000002447A15DE90, 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 0x000002447A15D620, 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 0x000002447A15D1C0, 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 0x000002447A15D2B0, 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 0x000002447A15DA30, 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 0x000002447A15DB20, 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 0x000002447A15D440, 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 0x000002447A15D9E0, 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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