Task 38583922

Name HIF2A_A41_A42_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND2433_0
Workunit 31547914
Created 14 Dec 2025, 22:58:04 UTC
Sent 14 Dec 2025, 22:58:09 UTC
Report deadline 19 Dec 2025, 22:58:09 UTC
Received 17 Dec 2025, 19:07:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 7 hours 6 min 12 sec
CPU time 7 hours 6 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 501.44 MB
Peak swap size 6.90 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:01:00 (10400): wrapper (7.9.26016): starting
15:01:00 (10400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A42_0.pdb
QB_A41_A42_0.xml
QB_A41_A42_equil.pdb
QB_A41_A42.inpcrd
QB_A41_A42_input.yaml
QB_A41_A42_mdlambda.pdb
QB_A41_A42_min.pdb
QB_A41_A42_npt.pdb
QB_A41_A42.pdb
QB_A41_A42.prmtop
QB_A41_A42_sys.xml
QB_A41_A42_therm.pdb
run.bat
run.sh
15:01:01 (10400): Library/usr/bin/tar.exe exited; CPU time 16483.906250
15:01:01 (10400): 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\1\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\1\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
18:05:50 (10400): C:/Windows/system32/cmd.exe exited; CPU time 9088.265625
18:05:50 (10400): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 171739609 bytes.
Dumping objects ->
{3835662} normal block at 0x000001DE2F91CA50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835651} normal block at 0x000001DE2DCC4E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835640} normal block at 0x000001DE2DCC4CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835629} normal block at 0x000001DE2DCC4B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001DE2DCC4BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835587} normal block at 0x000001DE2F967520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x000001DE2F9139D0, 235 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) : {3835573} normal block at 0x000001DE2DCBD6D0, 8 bytes long.
 Data: <   .&#222;   > 00 00 06 2E DE 01 00 00 
{3834747} normal block at 0x000001DE2F913D60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001DE2DCBE080, 8 bytes long.
 Data: <&#160;&#215;&#202;-&#222;   > A0 D7 CA 2D DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DE2DCB1310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DE2DCB1D10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001DE2DCC6130, 16 bytes long.
 Data: <&#168;k&#204;-&#222;           > A8 6B CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DE2DCC5FA0, 16 bytes long.
 Data: < k&#204;-&#222;           > 80 6B CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DE2DCBF8E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001DE2DCC6540, 16 bytes long.
 Data: <Xk&#204;-&#222;           > 58 6B CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DE2DCC5C80, 16 bytes long.
 Data: <0k&#204;-&#222;           > 30 6B CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE2DCC6040, 16 bytes long.
 Data: < k&#204;-&#222;           > 08 6B CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE2DCC5F00, 16 bytes long.
 Data: <&#224;j&#204;-&#222;           > E0 6A CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE2DCC4AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001DE2DCC59B0, 16 bytes long.
 Data: <&#248;&#242;&#202;-&#222;           > F8 F2 CA 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DE2DCBF520, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001DE2DCC5EB0, 16 bytes long.
 Data: <&#208;&#242;&#202;-&#222;           > D0 F2 CA 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DE2DCC5FF0, 16 bytes long.
 Data: <&#168;&#242;&#202;-&#222;           > A8 F2 CA 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE2DCC5E10, 16 bytes long.
 Data: < &#242;&#202;-&#222;           > 80 F2 CA 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DE2DCC6360, 16 bytes long.
 Data: <X&#242;&#202;-&#222;           > 58 F2 CA 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE2DCC5DC0, 16 bytes long.
 Data: <0&#242;&#202;-&#222;           > 30 F2 CA 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE2DCC5BE0, 16 bytes long.
 Data: < &#242;&#202;-&#222;           > 08 F2 CA 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE2DCC01E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001DE2DCC5AF0, 16 bytes long.
 Data: <&#224;&#241;&#202;-&#222;           > E0 F1 CA 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE2DCAF1E0, 320 bytes long.
 Data: <&#240;Z&#204;-&#222;   &#224; &#204;-&#222;   > F0 5A CC 2D DE 01 00 00 E0 01 CC 2D DE 01 00 00 
{277} normal block at 0x000001DE2DCC5910, 16 bytes long.
 Data: <&#192;j&#204;-&#222;           > C0 6A CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DE2DCC5960, 16 bytes long.
 Data: < j&#204;-&#222;           > 98 6A CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE2DCC0180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001DE2DCC5D70, 16 bytes long.
 Data: <pj&#204;-&#222;           > 70 6A CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DE2DCBFA00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001DE2DCC58C0, 16 bytes long.
 Data: <&#184;i&#204;-&#222;           > B8 69 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE2DCC6810, 16 bytes long.
 Data: < i&#204;-&#222;           > 90 69 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE2DCC5AA0, 16 bytes long.
 Data: <hi&#204;-&#222;           > 68 69 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE2DCC5A50, 16 bytes long.
 Data: <@i&#204;-&#222;           > 40 69 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DE2DCC60E0, 16 bytes long.
 Data: < i&#204;-&#222;           > 18 69 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE2DCC5D20, 16 bytes long.
 Data: <&#240;h&#204;-&#222;           > F0 68 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE2DCC5E60, 16 bytes long.
 Data: < Q&#204;-&#222;           > 80 51 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE2DCC5180, 40 bytes long.
 Data: <`^&#204;-&#222;    u&#150;/&#222;   > 60 5E CC 2D DE 01 00 00 20 75 96 2F DE 01 00 00 
{263} normal block at 0x000001DE2DCC5C30, 16 bytes long.
 Data: <&#208;h&#204;-&#222;           > D0 68 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DE2DCC5A00, 16 bytes long.
 Data: <&#168;h&#204;-&#222;           > A8 68 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE2DCBF5E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001DE2DCC67C0, 16 bytes long.
 Data: < h&#204;-&#222;           > 80 68 CC 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DE2DCC6880, 992 bytes long.
 Data: <&#192;g&#204;-&#222;   &#224;&#245;&#203;-&#222;   > C0 67 CC 2D DE 01 00 00 E0 F5 CB 2D DE 01 00 00 
{95} normal block at 0x000001DE2DCC0060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001DE2DCBE030, 16 bytes long.
 Data: <&#224;&#238;&#202;-&#222;           > E0 EE CA 2D DE 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001DE2DCAEEE0, 40 bytes long.
 Data: <0&#224;&#203;-&#222;   ` &#204;-&#222;   > 30 E0 CB 2D DE 01 00 00 60 00 CC 2D DE 01 00 00 
{72} normal block at 0x000001DE2DCBDB80, 16 bytes long.
 Data: < &#234; &#146;&#246;           > 80 EA 05 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DE2DCBDB30, 16 bytes long.
 Data: <@&#233; &#146;&#246;           > 40 E9 05 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DE2DCBD8B0, 16 bytes long.
 Data: <&#248;W &#146;&#246;           > F8 57 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DE2DCBDA90, 16 bytes long.
 Data: <&#216;W &#146;&#246;           > D8 57 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DE2DCBE0D0, 16 bytes long.
 Data: <P  &#146;&#246;           > 50 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE2DCBDCC0, 16 bytes long.
 Data: <0  &#146;&#246;           > 30 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE2DCBDFE0, 16 bytes long.
 Data: <&#224;  &#146;&#246;           > E0 02 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE2DCBDE50, 16 bytes long.
 Data: <   &#146;&#246;           > 10 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE2DCBD3B0, 16 bytes long.
 Data: <p  &#146;&#246;           > 70 04 02 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE2DCBDBD0, 16 bytes long.
 Data: < &#192; &#146;&#246;           > 18 C0 00 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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