Task 38599893

Name PTP1B_A01_A17_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND2926_0
Workunit 31554714
Created 8 Apr 2026, 22:10:09 UTC
Sent 8 Apr 2026, 22:10:14 UTC
Report deadline 13 Apr 2026, 22:10:14 UTC
Received 9 Apr 2026, 1:28:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642776
Run time 3 hours 18 min 16 sec
CPU time 3 hours 21 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 608.11 MB
Peak swap size 12.82 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:11:29 (31308): wrapper (7.9.26016): starting
00:11:29 (31308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A17_0.pdb
QB_A01_A17_0.xml
QB_A01_A17.inpcrd
QB_A01_A17_input.yaml
QB_A01_A17.pdb
QB_A01_A17.prmtop
QB_A01_A17_sys.xml
run.bat
run.sh
00:11:30 (31308): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:11:30 (31308): 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
03:28:08 (31308): C:/Windows/system32/cmd.exe exited; CPU time 12085.281250
03:28:08 (31308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 179474199 bytes.
Dumping objects ->
{3835318} normal block at 0x000001F6B2E2D8C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001F6B2E2DCB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001F6B2E2DA10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x000001F6B2E2DB60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001F6B0734B70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x000001F6B2E786B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001F6B2E8EF80, 102 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) : {3835229} normal block at 0x000001F6B0728E80, 8 bytes long.
 Data: <  &#190;&#176;&#246;   > 00 00 BE B0 F6 01 00 00 
{3834583} normal block at 0x000001F6B2E8EAB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001F6B0728E30, 8 bytes long.
 Data: <&#176;&#159;u&#176;&#246;   > B0 9F 75 B0 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F6B0721C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F6B072AD60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001F6B0736FE0, 16 bytes long.
 Data: <Xus&#176;&#246;           > 58 75 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F6B0737170, 16 bytes long.
 Data: <0us&#176;&#246;           > 30 75 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F6B0732B60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001F6B0736BD0, 16 bytes long.
 Data: < us&#176;&#246;           > 08 75 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F6B0736D10, 16 bytes long.
 Data: <&#224;ts&#176;&#246;           > E0 74 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F6B0737120, 16 bytes long.
 Data: <&#184;ts&#176;&#246;           > B8 74 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F6B07370D0, 16 bytes long.
 Data: < ts&#176;&#246;           > 90 74 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F6B0734FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001F6B0737080, 16 bytes long.
 Data: <x r&#176;&#246;           > 78 07 72 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F6B07325C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001F6B0736B30, 16 bytes long.
 Data: <P r&#176;&#246;           > 50 07 72 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F6B0736C70, 16 bytes long.
 Data: <( r&#176;&#246;           > 28 07 72 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F6B07364F0, 16 bytes long.
 Data: <  r&#176;&#246;           > 00 07 72 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F6B0736590, 16 bytes long.
 Data: <&#216; r&#176;&#246;           > D8 06 72 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F6B0736860, 16 bytes long.
 Data: <&#176; r&#176;&#246;           > B0 06 72 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F6B07367C0, 16 bytes long.
 Data: <  r&#176;&#246;           > 88 06 72 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F6B0732560, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001F6B0736A40, 16 bytes long.
 Data: <` r&#176;&#246;           > 60 06 72 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F6B0720660, 320 bytes long.
 Data: <@js&#176;&#246;   `%s&#176;&#246;   > 40 6A 73 B0 F6 01 00 00 60 25 73 B0 F6 01 00 00 
{280} normal block at 0x000001F6B0736400, 16 bytes long.
 Data: <pts&#176;&#246;           > 70 74 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F6B07366D0, 16 bytes long.
 Data: <Hts&#176;&#246;           > 48 74 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F6B0732B00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001F6B07369F0, 16 bytes long.
 Data: < ts&#176;&#246;           > 20 74 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F6B07320E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001F6B0736E00, 16 bytes long.
 Data: <hss&#176;&#246;           > 68 73 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F6B07369A0, 16 bytes long.
 Data: <@ss&#176;&#246;           > 40 73 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F6B0736770, 16 bytes long.
 Data: < ss&#176;&#246;           > 18 73 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F6B0736810, 16 bytes long.
 Data: <&#240;rs&#176;&#246;           > F0 72 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F6B07363B0, 16 bytes long.
 Data: <&#200;rs&#176;&#246;           > C8 72 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F6B07368B0, 16 bytes long.
 Data: <&#160;rs&#176;&#246;           > A0 72 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F6B0736B80, 16 bytes long.
 Data: < Ns&#176;&#246;           > 80 4E 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F6B0734E80, 40 bytes long.
 Data: < ks&#176;&#246;   &#176;&#134;&#231;&#178;&#246;   > 80 6B 73 B0 F6 01 00 00 B0 86 E7 B2 F6 01 00 00 
{266} normal block at 0x000001F6B0736950, 16 bytes long.
 Data: < rs&#176;&#246;           > 80 72 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F6B0736CC0, 16 bytes long.
 Data: <Xrs&#176;&#246;           > 58 72 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F6B07329E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001F6B0736A90, 16 bytes long.
 Data: <0rs&#176;&#246;           > 30 72 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F6B0737230, 992 bytes long.
 Data: < js&#176;&#246;   &#224;)s&#176;&#246;   > 90 6A 73 B0 F6 01 00 00 E0 29 73 B0 F6 01 00 00 
{98} normal block at 0x000001F6B0732080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001F6B0729420, 16 bytes long.
 Data: <`Os&#176;&#246;           > 60 4F 73 B0 F6 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001F6B0734F60, 40 bytes long.
 Data: < &#148;r&#176;&#246;     s&#176;&#246;   > 20 94 72 B0 F6 01 00 00 80 20 73 B0 F6 01 00 00 
{75} normal block at 0x000001F6B0729B00, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F6B0729D30, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F6B0729CE0, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F6B07296F0, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F6B07296A0, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F6B0729650, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F6B0729D80, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F6B07293D0, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F6B0729C90, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F6B0729BA0, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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