Task 38581305

Name HIF2A_A03_A42_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND5752_0
Workunit 31545831
Created 12 Dec 2025, 10:43:58 UTC
Sent 12 Dec 2025, 10:44:05 UTC
Report deadline 17 Dec 2025, 10:44:05 UTC
Received 13 Dec 2025, 7:36:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626819
Run time 2 hours 19 min 51 sec
CPU time 2 hours 10 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,360.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.59 MB
Peak swap size 6.59 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:16:31 (38044): wrapper (7.9.26016): starting
00:16:31 (38044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
00:16:32 (38044): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:16:32 (38044): 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 'F:\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 'F:\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
02:35:03 (38044): C:/Windows/system32/cmd.exe exited; CPU time 7819.671875
02:35:03 (38044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 192602413 bytes.
Dumping objects ->
{3835419} normal block at 0x0000014198A91BC0, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x0000014198A914C0, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x0000014198A91140, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835386} normal block at 0x0000014198A91B50, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x0000014198A91D10, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835344} normal block at 0x0000014198B8A370, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835331} normal block at 0x0000014196BBC450, 8 bytes long.
 Data: <  &#185;&#150;A   > 00 00 B9 96 41 01 00 00 
{3834127} normal block at 0x0000014196BBC0E0, 8 bytes long.
 Data: < ^&#190; A   > 90 5E BE 98 41 01 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x0000014196BB18C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000014196BB2D70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x0000014196BC7E00, 16 bytes long.
 Data: <&#248;@&#188;&#150;A           > F8 40 BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000014196BC7860, 16 bytes long.
 Data: <&#208;@&#188;&#150;A           > D0 40 BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000014196BC5970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x0000014196BC7DB0, 16 bytes long.
 Data: <&#168;@&#188;&#150;A           > A8 40 BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000014196BC7BD0, 16 bytes long.
 Data: < @&#188;&#150;A           > 80 40 BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000014196BC7720, 16 bytes long.
 Data: <X@&#188;&#150;A           > 58 40 BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000014196BC7CC0, 16 bytes long.
 Data: <0@&#188;&#150;A           > 30 40 BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000014196BC1500, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x0000014196BC7B80, 16 bytes long.
 Data: <H &#187;&#150;A           > 48 16 BB 96 41 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000014196BC52B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x0000014196BC7B30, 16 bytes long.
 Data: <  &#187;&#150;A           > 20 16 BB 96 41 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000014196BC7270, 16 bytes long.
 Data: <&#248; &#187;&#150;A           > F8 15 BB 96 41 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000014196BC7A90, 16 bytes long.
 Data: <&#208; &#187;&#150;A           > D0 15 BB 96 41 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000014196BC77C0, 16 bytes long.
 Data: <&#168; &#187;&#150;A           > A8 15 BB 96 41 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014196BC7220, 16 bytes long.
 Data: <  &#187;&#150;A           > 80 15 BB 96 41 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014196BC79F0, 16 bytes long.
 Data: <X &#187;&#150;A           > 58 15 BB 96 41 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014196BC5670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x0000014196BC71D0, 16 bytes long.
 Data: <0 &#187;&#150;A           > 30 15 BB 96 41 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014196BB1530, 320 bytes long.
 Data: <&#208;q&#188;&#150;A   pV&#188;&#150;A   > D0 71 BC 96 41 01 00 00 70 56 BC 96 41 01 00 00 
{293} normal block at 0x0000014196BC7680, 16 bytes long.
 Data: < @&#188;&#150;A           > 10 40 BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014196BC75E0, 16 bytes long.
 Data: <&#232;?&#188;&#150;A           > E8 3F BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014196BC5070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x0000014196BC7EA0, 16 bytes long.
 Data: <&#192;?&#188;&#150;A           > C0 3F BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014196BC4CB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x0000014196BC7950, 16 bytes long.
 Data: < ?&#188;&#150;A           > 08 3F BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014196BC7C70, 16 bytes long.
 Data: <&#224;>&#188;&#150;A           > E0 3E BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014196BC7450, 16 bytes long.
 Data: <&#184;>&#188;&#150;A           > B8 3E BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014196BC7090, 16 bytes long.
 Data: < >&#188;&#150;A           > 90 3E BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014196BC7360, 16 bytes long.
 Data: <h>&#188;&#150;A           > 68 3E BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014196BC7D60, 16 bytes long.
 Data: <@>&#188;&#150;A           > 40 3E BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014196BC7C20, 16 bytes long.
 Data: <P &#188;&#150;A           > 50 0F BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014196BC0F50, 40 bytes long.
 Data: < |&#188;&#150;A   p&#163;&#184; A   > 20 7C BC 96 41 01 00 00 70 A3 B8 98 41 01 00 00 
{279} normal block at 0x0000014196BC72C0, 16 bytes long.
 Data: < >&#188;&#150;A           > 20 3E BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014196BC7130, 16 bytes long.
 Data: <&#248;=&#188;&#150;A           > F8 3D BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014196BC4D70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x0000014196BC7AE0, 16 bytes long.
 Data: <&#208;=&#188;&#150;A           > D0 3D BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014196BC3DD0, 992 bytes long.
 Data: <&#224;z&#188;&#150;A   pM&#188;&#150;A   > E0 7A BC 96 41 01 00 00 70 4D BC 96 41 01 00 00 
{111} normal block at 0x0000014196BC4BF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x0000014196BBC770, 16 bytes long.
 Data: <  &#188;&#150;A           > 10 11 BC 96 41 01 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x0000014196BC1110, 40 bytes long.
 Data: <p&#199;&#187;&#150;A   &#240;K&#188;&#150;A   > 70 C7 BB 96 41 01 00 00 F0 4B BC 96 41 01 00 00 
{86} normal block at 0x0000014196BBC180, 16 bytes long.
 Data: < &#234; x&#246;           > 80 EA 98 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000014196BBCB30, 16 bytes long.
 Data: <@&#233; x&#246;           > 40 E9 98 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000014196BBBFA0, 16 bytes long.
 Data: <&#248;W&#149;x&#246;           > F8 57 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000014196BBC3B0, 16 bytes long.
 Data: <&#216;W&#149;x&#246;           > D8 57 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000014196BBCD60, 16 bytes long.
 Data: <P &#149;x&#246;           > 50 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000014196BBC810, 16 bytes long.
 Data: <0 &#149;x&#246;           > 30 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000014196BBC900, 16 bytes long.
 Data: <&#224; &#149;x&#246;           > E0 02 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000014196BBC090, 16 bytes long.
 Data: <  &#149;x&#246;           > 10 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000014196BBCBD0, 16 bytes long.
 Data: <p &#149;x&#246;           > 70 04 95 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000014196BBC310, 16 bytes long.
 Data: < &#192;&#147;x&#246;           > 18 C0 93 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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