Task 38582346

Name HIF2A_A41_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND5377_0
Workunit 31546671
Created 13 Dec 2025, 2:23:50 UTC
Sent 13 Dec 2025, 2:24:00 UTC
Report deadline 18 Dec 2025, 2:24:00 UTC
Received 13 Dec 2025, 12:39:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 3 hours 43 min 34 sec
CPU time 3 hours 43 min 34 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 467.15 MB
Peak swap size 9.45 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:59:46 (18904): wrapper (7.9.26016): starting
10:59:46 (18904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
10:59:47 (18904): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:59:47 (18904): 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
14:38:47 (18904): C:/Windows/system32/cmd.exe exited; CPU time 13414.875000
14:38:47 (18904): 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: 203462147 bytes.
Dumping objects ->
{3835331} normal block at 0x000002DA500942C0, 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 0x000002DA50094C60, 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 0x000002DA50094560, 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 0x000002DA50094250, 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 0x000002DA50094BF0, 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 0x000002DA51D0A0B0, 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 0x000002DA51DF2BD0, 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 0x000002DA50067260, 8 bytes long.
 Data: <   P&#218;   > 00 00 03 50 DA 02 00 00 
{3834589} normal block at 0x000002DA51DF2810, 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 0x000002DA50066BD0, 8 bytes long.
 Data: <&#176;H&#226;Q&#218;   > B0 48 E2 51 DA 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002DA5006F5A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DA50070620, 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 0x000002DA50070FE0, 16 bytes long.
 Data: <&#184;  P&#218;           > B8 1B 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DA50070D60, 16 bytes long.
 Data: <&#144;  P&#218;           > 90 1B 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DA5006B880, 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 0x000002DA50070D10, 16 bytes long.
 Data: <h  P&#218;           > 68 1B 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DA50070BD0, 16 bytes long.
 Data: <@  P&#218;           > 40 1B 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002DA50070EA0, 16 bytes long.
 Data: <   P&#218;           > 18 1B 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DA500711C0, 16 bytes long.
 Data: <&#240;  P&#218;           > F0 1A 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DA50069800, 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 0x000002DA50070B30, 16 bytes long.
 Data: <&#184;  P&#218;           > B8 05 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DA5006B280, 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 0x000002DA50070A40, 16 bytes long.
 Data: <&#144;  P&#218;           > 90 05 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DA500709A0, 16 bytes long.
 Data: <h  P&#218;           > 68 05 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DA50071620, 16 bytes long.
 Data: <@  P&#218;           > 40 05 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DA50071490, 16 bytes long.
 Data: <   P&#218;           > 18 05 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DA50070900, 16 bytes long.
 Data: <&#240;  P&#218;           > F0 04 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DA500708B0, 16 bytes long.
 Data: <&#200;  P&#218;           > C8 04 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DA5006B7C0, 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 0x000002DA50070810, 16 bytes long.
 Data: <&#160;  P&#218;           > A0 04 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DA500704A0, 320 bytes long.
 Data: <   P&#218;   &#192;&#183; P&#218;   > 10 08 07 50 DA 02 00 00 C0 B7 06 50 DA 02 00 00 
{272} normal block at 0x000002DA50071260, 16 bytes long.
 Data: <&#208;  P&#218;           > D0 1A 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DA50070A90, 16 bytes long.
 Data: <&#168;  P&#218;           > A8 1A 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DA5006BAC0, 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 0x000002DA50071440, 16 bytes long.
 Data: <&#128;  P&#218;           > 80 1A 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DA5006B5E0, 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 0x000002DA50071580, 16 bytes long.
 Data: <&#200;  P&#218;           > C8 19 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DA50070F90, 16 bytes long.
 Data: <&#160;  P&#218;           > A0 19 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DA50071350, 16 bytes long.
 Data: <x  P&#218;           > 78 19 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DA50070CC0, 16 bytes long.
 Data: <P  P&#218;           > 50 19 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DA50070770, 16 bytes long.
 Data: <(  P&#218;           > 28 19 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DA50070AE0, 16 bytes long.
 Data: <   P&#218;           > 00 19 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DA500709F0, 16 bytes long.
 Data: <&#208;&#149; P&#218;           > D0 95 06 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DA500695D0, 40 bytes long.
 Data: <&#240;	 P&#218;   &#176;&#160;&#208;Q&#218;   > F0 09 07 50 DA 02 00 00 B0 A0 D0 51 DA 02 00 00 
{258} normal block at 0x000002DA500713A0, 16 bytes long.
 Data: <&#224;  P&#218;           > E0 18 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002DA50070F40, 16 bytes long.
 Data: <&#184;  P&#218;           > B8 18 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002DA5006BCA0, 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 0x000002DA50070B80, 16 bytes long.
 Data: <&#144;  P&#218;           > 90 18 07 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002DA50071890, 992 bytes long.
 Data: <&#128;  P&#218;   &#160;&#188; P&#218;   > 80 0B 07 50 DA 02 00 00 A0 BC 06 50 DA 02 00 00 
{90} normal block at 0x000002DA5006AE60, 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 0x000002DA50066D10, 16 bytes long.
 Data: <P&#146; P&#218;           > 50 92 06 50 DA 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002DA50069250, 40 bytes long.
 Data: < m P&#218;   `&#174; P&#218;   > 10 6D 06 50 DA 02 00 00 60 AE 06 50 DA 02 00 00 
{67} normal block at 0x000002DA500675D0, 16 bytes long.
 Data: <&#128;&#234;&#243;$&#246;           > 80 EA F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DA50067440, 16 bytes long.
 Data: <@&#233;&#243;$&#246;           > 40 E9 F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DA50066860, 16 bytes long.
 Data: <&#248;W&#240;$&#246;           > F8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DA500676C0, 16 bytes long.
 Data: <&#216;W&#240;$&#246;           > D8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DA50066810, 16 bytes long.
 Data: <P &#240;$&#246;           > 50 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002DA50066EA0, 16 bytes long.
 Data: <0 &#240;$&#246;           > 30 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002DA50066FE0, 16 bytes long.
 Data: <&#224; &#240;$&#246;           > E0 02 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002DA50066E00, 16 bytes long.
 Data: <  &#240;$&#246;           > 10 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002DA50067120, 16 bytes long.
 Data: <p &#240;$&#246;           > 70 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002DA50066CC0, 16 bytes long.
 Data: < &#192;&#238;$&#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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