Task 38581504

Name HIF2A_A33_A02_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND4549_0
Workunit 31546024
Created 12 Dec 2025, 10:50:25 UTC
Sent 12 Dec 2025, 10:53:40 UTC
Report deadline 17 Dec 2025, 10:53:40 UTC
Received 12 Dec 2025, 22:24:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 3 hours 50 min 9 sec
CPU time 3 hours 50 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,298.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.32 MB
Peak swap size 9.45 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:35:57 (22844): wrapper (7.9.26016): starting
20:35:57 (22844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A02_0.pdb
QB_A33_A02_0.xml
QB_A33_A02_equil.pdb
QB_A33_A02.inpcrd
QB_A33_A02_input.yaml
QB_A33_A02_mdlambda.pdb
QB_A33_A02_min.pdb
QB_A33_A02_npt.pdb
QB_A33_A02.pdb
QB_A33_A02.prmtop
QB_A33_A02_sys.xml
QB_A33_A02_therm.pdb
run.bat
run.sh
20:35:58 (22844): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:35:58 (22844): 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
00:24:18 (22844): C:/Windows/system32/cmd.exe exited; CPU time 13809.406250
00:24:18 (22844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 210616393 bytes.
Dumping objects ->
{3835331} normal block at 0x00000209A95B53E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x00000209A95B4F80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x00000209A95B5140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x00000209A95B5610, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000209A95B5060, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x00000209AB14BF40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x00000209AB2372A0, 180 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) : {3835242} normal block at 0x00000209A9585E10, 8 bytes long.
 Data: <  O&#169;	   > 00 00 4F A9 09 02 00 00 
{3834589} normal block at 0x00000209AB2370C0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000209A9585910, 8 bytes long.
 Data: <0&#177; &#171;	   > 30 B1 1A AB 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000209A9590340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000209A95913C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000209A9591BF0, 16 bytes long.
 Data: <X)Y&#169;	           > 58 29 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209A9592190, 16 bytes long.
 Data: <0)Y&#169;	           > 30 29 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000209A958BF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000209A9591650, 16 bytes long.
 Data: < )Y&#169;	           > 08 29 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000209A9592230, 16 bytes long.
 Data: <&#224;(Y&#169;	           > E0 28 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209A9591600, 16 bytes long.
 Data: <&#184;(Y&#169;	           > B8 28 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000209A9592410, 16 bytes long.
 Data: <&#144;(Y&#169;	           > 90 28 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000209A958A490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000209A95915B0, 16 bytes long.
 Data: <X Y&#169;	           > 58 13 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000209A958C2C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000209A9591F60, 16 bytes long.
 Data: <0 Y&#169;	           > 30 13 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209A9591830, 16 bytes long.
 Data: <  Y&#169;	           > 08 13 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000209A9592050, 16 bytes long.
 Data: <&#224; Y&#169;	           > E0 12 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000209A95923C0, 16 bytes long.
 Data: <&#184; Y&#169;	           > B8 12 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000209A9591790, 16 bytes long.
 Data: <&#144; Y&#169;	           > 90 12 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000209A95917E0, 16 bytes long.
 Data: <h Y&#169;	           > 68 12 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209A958C1A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000209A9591DD0, 16 bytes long.
 Data: <@ Y&#169;	           > 40 12 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000209A9591240, 320 bytes long.
 Data: <&#208; Y&#169;	   &#160;&#193;X&#169;	   > D0 1D 59 A9 09 02 00 00 A0 C1 58 A9 09 02 00 00 
{272} normal block at 0x00000209A95919C0, 16 bytes long.
 Data: <p(Y&#169;	           > 70 28 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000209A95916A0, 16 bytes long.
 Data: <H(Y&#169;	           > 48 28 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209A958C560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000209A9591560, 16 bytes long.
 Data: < (Y&#169;	           > 20 28 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209A958CA40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000209A9592280, 16 bytes long.
 Data: <h'Y&#169;	           > 68 27 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000209A9591920, 16 bytes long.
 Data: <@'Y&#169;	           > 40 27 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000209A9591510, 16 bytes long.
 Data: < 'Y&#169;	           > 18 27 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209A9591F10, 16 bytes long.
 Data: <&#240;&Y&#169;	           > F0 26 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209A9591D30, 16 bytes long.
 Data: <&#200;&Y&#169;	           > C8 26 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000209A9591CE0, 16 bytes long.
 Data: <&#160;&Y&#169;	           > A0 26 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000209A9591B00, 16 bytes long.
 Data: < &#165;X&#169;	           > 00 A5 58 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000209A958A500, 40 bytes long.
 Data: <  Y&#169;	   @&#191; &#171;	   > 00 1B 59 A9 09 02 00 00 40 BF 14 AB 09 02 00 00 
{258} normal block at 0x00000209A9591740, 16 bytes long.
 Data: <&#128;&Y&#169;	           > 80 26 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000209A9592140, 16 bytes long.
 Data: <X&Y&#169;	           > 58 26 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000209A958C140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000209A95914C0, 16 bytes long.
 Data: <0&Y&#169;	           > 30 26 59 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000209A9592630, 992 bytes long.
 Data: <&#192; Y&#169;	   @&#193;X&#169;	   > C0 14 59 A9 09 02 00 00 40 C1 58 A9 09 02 00 00 
{90} normal block at 0x00000209A958C7A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000209A9585960, 16 bytes long.
 Data: <&#208;&#162;X&#169;	           > D0 A2 58 A9 09 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000209A958A2D0, 40 bytes long.
 Data: <`YX&#169;	   &#160;&#199;X&#169;	   > 60 59 58 A9 09 02 00 00 A0 C7 58 A9 09 02 00 00 
{67} normal block at 0x00000209A9586040, 16 bytes long.
 Data: <&#128;&#234;&#243;$&#246;           > 80 EA F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000209A9586270, 16 bytes long.
 Data: <@&#233;&#243;$&#246;           > 40 E9 F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000209A9585B40, 16 bytes long.
 Data: <&#248;W&#240;$&#246;           > F8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000209A9586450, 16 bytes long.
 Data: <&#216;W&#240;$&#246;           > D8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209A9586130, 16 bytes long.
 Data: <P &#240;$&#246;           > 50 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000209A9585AA0, 16 bytes long.
 Data: <0 &#240;$&#246;           > 30 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000209A95858C0, 16 bytes long.
 Data: <&#224; &#240;$&#246;           > E0 02 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000209A9585820, 16 bytes long.
 Data: <  &#240;$&#246;           > 10 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000209A95859B0, 16 bytes long.
 Data: <p &#240;$&#246;           > 70 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000209A9585FA0, 16 bytes long.
 Data: < &#192;&#238;$&#246;           > 18 C0 EE 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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