Task 38581536

Name HIF2A_A39_A28_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND1948_0
Workunit 31546056
Created 12 Dec 2025, 10:51:27 UTC
Sent 12 Dec 2025, 10:53:40 UTC
Report deadline 17 Dec 2025, 10:53:40 UTC
Received 12 Dec 2025, 18:35:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606123
Run time 3 hours 36 min 59 sec
CPU time 3 hours 36 min 59 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 453.43 MB
Peak swap size 9.44 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:59:33 (21200): wrapper (7.9.26016): starting
16:59:33 (21200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A28_0.pdb
QB_A39_A28_0.xml
QB_A39_A28_equil.pdb
QB_A39_A28.inpcrd
QB_A39_A28_input.yaml
QB_A39_A28_mdlambda.pdb
QB_A39_A28_min.pdb
QB_A39_A28_npt.pdb
QB_A39_A28.pdb
QB_A39_A28.prmtop
QB_A39_A28_sys.xml
QB_A39_A28_therm.pdb
run.bat
run.sh
16:59:34 (21200): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:59:34 (21200): 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
20:34:39 (21200): C:/Windows/system32/cmd.exe exited; CPU time 13018.984375
20:34:39 (21200): 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: 200505499 bytes.
Dumping objects ->
{3835331} normal block at 0x0000020785364020, 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 0x0000020785363CA0, 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 0x0000020785363920, 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 0x00000207853634C0, 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 0x0000020785363DF0, 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 0x0000020786EF9100, 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 0x0000020786FE4280, 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 0x0000020785335DD0, 8 bytes long.
 Data: <  .&#133;    > 00 00 2E 85 07 02 00 00 
{3834589} normal block at 0x0000020786FE4370, 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 0x0000020785336000, 8 bytes long.
 Data: <&#240;7&#254;&#134;    > F0 37 FE 86 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002078533EA50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020785324BE0, 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 0x0000020785340710, 16 bytes long.
 Data: <x 4&#133;            > 78 0F 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020785340530, 16 bytes long.
 Data: <P 4&#133;            > 50 0F 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002078533A8F0, 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 0x000002078533FBD0, 16 bytes long.
 Data: <( 4&#133;            > 28 0F 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207853406C0, 16 bytes long.
 Data: <  4&#133;            > 00 0F 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207853408F0, 16 bytes long.
 Data: <&#216; 4&#133;            > D8 0E 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020785340940, 16 bytes long.
 Data: <&#176; 4&#133;            > B0 0E 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020785338F30, 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 0x00000207853404E0, 16 bytes long.
 Data: <&#184;&#155;3&#133;            > B8 9B 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002078533A110, 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 0x000002078533FC70, 16 bytes long.
 Data: <&#144;&#155;3&#133;            > 90 9B 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000207853403F0, 16 bytes long.
 Data: <h&#155;3&#133;            > 68 9B 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020785340080, 16 bytes long.
 Data: <@&#155;3&#133;            > 40 9B 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002078533FE50, 16 bytes long.
 Data: < &#155;3&#133;            > 18 9B 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000207853405D0, 16 bytes long.
 Data: <&#240;&#154;3&#133;            > F0 9A 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207853403A0, 16 bytes long.
 Data: <&#200;&#154;3&#133;            > C8 9A 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002078533AD70, 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 0x0000020785340490, 16 bytes long.
 Data: <&#160;&#154;3&#133;            > A0 9A 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020785339AA0, 320 bytes long.
 Data: <&#144; 4&#133;    p&#173;3&#133;    > 90 04 34 85 07 02 00 00 70 AD 33 85 07 02 00 00 
{272} normal block at 0x0000020785340850, 16 bytes long.
 Data: <&#144; 4&#133;            > 90 0E 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020785340210, 16 bytes long.
 Data: <h 4&#133;            > 68 0E 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002078533A170, 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 0x0000020785340350, 16 bytes long.
 Data: <@ 4&#133;            > 40 0E 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002078533A7D0, 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 0x0000020785340030, 16 bytes long.
 Data: <  4&#133;            > 88 0D 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020785340670, 16 bytes long.
 Data: <` 4&#133;            > 60 0D 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207853402B0, 16 bytes long.
 Data: <8 4&#133;            > 38 0D 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020785340260, 16 bytes long.
 Data: <  4&#133;            > 10 0D 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000207853407B0, 16 bytes long.
 Data: <&#232; 4&#133;            > E8 0C 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020785340760, 16 bytes long.
 Data: <&#192; 4&#133;            > C0 0C 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002078533FFE0, 16 bytes long.
 Data: <P&#142;3&#133;            > 50 8E 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020785338E50, 40 bytes long.
 Data: <&#224;&#255;3&#133;     &#145;&#239;&#134;    > E0 FF 33 85 07 02 00 00 00 91 EF 86 07 02 00 00 
{258} normal block at 0x000002078533FF90, 16 bytes long.
 Data: <&#160; 4&#133;            > A0 0C 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002078533FF40, 16 bytes long.
 Data: <x 4&#133;            > 78 0C 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002078533A3B0, 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 0x0000020785340580, 16 bytes long.
 Data: <P 4&#133;            > 50 0C 34 85 07 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020785340C50, 992 bytes long.
 Data: <&#128; 4&#133;    &#176;&#163;3&#133;    > 80 05 34 85 07 02 00 00 B0 A3 33 85 07 02 00 00 
{90} normal block at 0x000002078533A530, 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 0x00000207853367D0, 16 bytes long.
 Data: <&#192;&#142;3&#133;            > C0 8E 33 85 07 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000020785338EC0, 40 bytes long.
 Data: <&#208;g3&#133;    0&#165;3&#133;    > D0 67 33 85 07 02 00 00 30 A5 33 85 07 02 00 00 
{67} normal block at 0x0000020785335EC0, 16 bytes long.
 Data: <&#128;&#234;&#243;$&#246;           > 80 EA F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020785336730, 16 bytes long.
 Data: <@&#233;&#243;$&#246;           > 40 E9 F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020785336460, 16 bytes long.
 Data: <&#248;W&#240;$&#246;           > F8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020785336550, 16 bytes long.
 Data: <&#216;W&#240;$&#246;           > D8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020785336870, 16 bytes long.
 Data: <P &#240;$&#246;           > 50 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020785335FB0, 16 bytes long.
 Data: <0 &#240;$&#246;           > 30 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020785335F60, 16 bytes long.
 Data: <&#224; &#240;$&#246;           > E0 02 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000207853368C0, 16 bytes long.
 Data: <  &#240;$&#246;           > 10 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000207853361E0, 16 bytes long.
 Data: <p &#240;$&#246;           > 70 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000207853363C0, 16 bytes long.
 Data: < &#192;&#238;$&#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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