Task 38582782

Name HIF2A_A15_A10_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND1128_0
Workunit 31547038
Created 13 Dec 2025, 11:45:55 UTC
Sent 13 Dec 2025, 11:45:55 UTC
Report deadline 18 Dec 2025, 11:45:55 UTC
Received 13 Dec 2025, 15:38:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627320
Run time 3 hours 52 min 24 sec
CPU time 3 hours 58 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,969.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 520.80 MB
Peak swap size 24.73 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:22:17 (37224): wrapper (7.9.26016): starting
04:22:17 (37224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A10_0.pdb
QB_A15_A10_0.xml
QB_A15_A10_equil.pdb
QB_A15_A10.inpcrd
QB_A15_A10_input.yaml
QB_A15_A10_mdlambda.pdb
QB_A15_A10_min.pdb
QB_A15_A10_npt.pdb
QB_A15_A10.pdb
QB_A15_A10.prmtop
QB_A15_A10_sys.xml
QB_A15_A10_therm.pdb
run.bat
run.sh
04:22:18 (37224): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:22:18 (37224): 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 'U:\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 'U:\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
07:37:29 (37224): C:/Windows/system32/cmd.exe exited; CPU time 14303.468750
07:37:29 (37224): 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: 223203396 bytes.
Dumping objects ->
{3835246} normal block at 0x0000020FDBDAA080, 48 bytes long.
 Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000020FDBDAA320, 48 bytes long.
 Data: <HOME=U:\ProgramD> 48 4F 4D 45 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000020FDBDAAD30, 48 bytes long.
 Data: <TMP=U:\ProgramDa> 54 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x0000020FDBDAABE0, 48 bytes long.
 Data: <TEMP=U:\ProgramD> 54 45 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000020FDBDAA710, 48 bytes long.
 Data: <TMPDIR=U:\Progra> 54 4D 50 44 49 52 3D 55 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x0000020FDDC27380, 64 bytes long.
 Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x0000020FDDC3DD20, 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) : {3835157} normal block at 0x0000020FDBD7E1E0, 8 bytes long.
 Data: <  -&#220;    > 00 00 2D DC 0F 02 00 00 
{3834555} normal block at 0x0000020FDDC3DF00, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x0000020FDBD7E460, 8 bytes long.
 Data: <ph&#203;&#221;    > 70 68 CB DD 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000020FDBD71A90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020FDBD726C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000020FDBD86C90, 16 bytes long.
 Data: <&#248;|&#216;&#219;            > F8 7C D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020FDBD873C0, 16 bytes long.
 Data: <&#208;|&#216;&#219;            > D0 7C D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020FDBD80160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000020FDBD87050, 16 bytes long.
 Data: <&#168;|&#216;&#219;            > A8 7C D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020FDBD86C40, 16 bytes long.
 Data: < |&#216;&#219;            > 80 7C D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020FDBD872D0, 16 bytes long.
 Data: <X|&#216;&#219;            > 58 7C D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020FDBD87190, 16 bytes long.
 Data: <0|&#216;&#219;            > 30 7C D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020FDBD81800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000020FDBD86A60, 16 bytes long.
 Data: <&#184;	&#215;&#219;            > B8 09 D7 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020FDBD80820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000020FDBD87000, 16 bytes long.
 Data: < 	&#215;&#219;            > 90 09 D7 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020FDBD87280, 16 bytes long.
 Data: <h	&#215;&#219;            > 68 09 D7 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020FDBD87550, 16 bytes long.
 Data: <@	&#215;&#219;            > 40 09 D7 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020FDBD87410, 16 bytes long.
 Data: < 	&#215;&#219;            > 18 09 D7 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020FDBD874B0, 16 bytes long.
 Data: <&#240; &#215;&#219;            > F0 08 D7 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020FDBD86F10, 16 bytes long.
 Data: <&#200; &#215;&#219;            > C8 08 D7 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020FDBD80B80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000020FDBD87460, 16 bytes long.
 Data: <&#160; &#215;&#219;            > A0 08 D7 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020FDBD708A0, 320 bytes long.
 Data: <`t&#216;&#219;      &#216;&#219;    > 60 74 D8 DB 0F 02 00 00 80 0B D8 DB 0F 02 00 00 
{283} normal block at 0x0000020FDBD86F60, 16 bytes long.
 Data: < |&#216;&#219;            > 10 7C D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020FDBD86B50, 16 bytes long.
 Data: <&#232;{&#216;&#219;            > E8 7B D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020FDBD81060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000020FDBD86BA0, 16 bytes long.
 Data: <&#192;{&#216;&#219;            > C0 7B D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020FDBD801C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000020FDBD87640, 16 bytes long.
 Data: < {&#216;&#219;            > 08 7B D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020FDBD86B00, 16 bytes long.
 Data: <&#224;z&#216;&#219;            > E0 7A D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020FDBD86BF0, 16 bytes long.
 Data: <&#184;z&#216;&#219;            > B8 7A D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020FDBD87690, 16 bytes long.
 Data: < z&#216;&#219;            > 90 7A D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020FDBD87320, 16 bytes long.
 Data: <hz&#216;&#219;            > 68 7A D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020FDBD86AB0, 16 bytes long.
 Data: <@z&#216;&#219;            > 40 7A D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020FDBD86FB0, 16 bytes long.
 Data: <&#176; &#216;&#219;            > B0 16 D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020FDBD816B0, 40 bytes long.
 Data: <&#176;o&#216;&#219;     s&#194;&#221;    > B0 6F D8 DB 0F 02 00 00 80 73 C2 DD 0F 02 00 00 
{269} normal block at 0x0000020FDBD87780, 16 bytes long.
 Data: < z&#216;&#219;            > 20 7A D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020FDBD87910, 16 bytes long.
 Data: <&#248;y&#216;&#219;            > F8 79 D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020FDBD80AC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000020FDBD87370, 16 bytes long.
 Data: <&#208;y&#216;&#219;            > D0 79 D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020FDBD879D0, 992 bytes long.
 Data: <ps&#216;&#219;    &#192; &#216;&#219;    > 70 73 D8 DB 0F 02 00 00 C0 0A D8 DB 0F 02 00 00 
{101} normal block at 0x0000020FDBD805E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000020FDBD7EC80, 16 bytes long.
 Data: <@ &#216;&#219;            > 40 16 D8 DB 0F 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000020FDBD81640, 40 bytes long.
 Data: < &#236;&#215;&#219;    &#224; &#216;&#219;    > 80 EC D7 DB 0F 02 00 00 E0 05 D8 DB 0F 02 00 00 
{78} normal block at 0x0000020FDBD7E000, 16 bytes long.
 Data: < &#234;&#195;&#162;&#246;           > 80 EA C3 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000020FDBD7DFB0, 16 bytes long.
 Data: <@&#233;&#195;&#162;&#246;           > 40 E9 C3 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000020FDBD7EAA0, 16 bytes long.
 Data: <&#248;W&#192;&#162;&#246;           > F8 57 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020FDBD7DF60, 16 bytes long.
 Data: <&#216;W&#192;&#162;&#246;           > D8 57 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020FDBD7E050, 16 bytes long.
 Data: <P &#192;&#162;&#246;           > 50 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020FDBD7EB90, 16 bytes long.
 Data: <0 &#192;&#162;&#246;           > 30 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020FDBD7E780, 16 bytes long.
 Data: <&#224; &#192;&#162;&#246;           > E0 02 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020FDBD7DF10, 16 bytes long.
 Data: <  &#192;&#162;&#246;           > 10 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020FDBD7E320, 16 bytes long.
 Data: <p &#192;&#162;&#246;           > 70 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020FDBD7E410, 16 bytes long.
 Data: < &#192;&#190;&#162;&#246;           > 18 C0 BE A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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