Task 38599250

Name PTP1B_A08_A02_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND3117_0
Workunit 31554203
Created 8 Apr 2026, 16:13:27 UTC
Sent 8 Apr 2026, 16:13:29 UTC
Report deadline 13 Apr 2026, 16:13:29 UTC
Received 9 Apr 2026, 11:22:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603318
Run time 3 hours 32 min 35 sec
CPU time 3 hours 32 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,735.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 605.04 MB
Peak swap size 12.76 GB
Peak disk usage 3.37 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:54:56 (65532): wrapper (7.9.26016): starting
03:54:56 (65532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
03:54:57 (65532): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:54:57 (65532): 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
07:21:24 (65532): C:/Windows/system32/cmd.exe exited; CPU time 12755.546875
07:21:24 (65532): 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: 247790032 bytes.
Dumping objects ->
{3835228} normal block at 0x0000019419F762A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000019419F76620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000019419F769A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x0000019419F764D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000019419F76310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001941BDA8250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001941BDBD230, 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) : {3835139} normal block at 0x0000019419F6CAB0, 8 bytes long.
 Data: <  E &#148;   > 00 00 45 1A 94 01 00 00 
{3834537} normal block at 0x000001941BDBE270, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000019419F6CA60, 8 bytes long.
 Data: < &#229;&#200; &#148;   > 00 E5 C8 1B 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019419F63FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019419F60E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019419F76BF0, 16 bytes long.
 Data: < }&#247; &#148;           > 98 7D F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019419F76E20, 16 bytes long.
 Data: <p}&#247; &#148;           > 70 7D F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019419F72540, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019419F77910, 16 bytes long.
 Data: <H}&#247; &#148;           > 48 7D F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019419F76DD0, 16 bytes long.
 Data: < }&#247; &#148;           > 20 7D F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019419F76D80, 16 bytes long.
 Data: <&#248;|&#247; &#148;           > F8 7C F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019419F77780, 16 bytes long.
 Data: <&#208;|&#247; &#148;           > D0 7C F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019419F76700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019419F76B00, 16 bytes long.
 Data: <&#216;!&#247; &#148;           > D8 21 F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019419F72FC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019419F77230, 16 bytes long.
 Data: <&#176;!&#247; &#148;           > B0 21 F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019419F77410, 16 bytes long.
 Data: < !&#247; &#148;           > 88 21 F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019419F77640, 16 bytes long.
 Data: <`!&#247; &#148;           > 60 21 F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019419F76BA0, 16 bytes long.
 Data: <8!&#247; &#148;           > 38 21 F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019419F771E0, 16 bytes long.
 Data: < !&#247; &#148;           > 10 21 F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019419F76C90, 16 bytes long.
 Data: <&#232; &#247; &#148;           > E8 20 F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019419F722A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019419F77690, 16 bytes long.
 Data: <&#192; &#247; &#148;           > C0 20 F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019419F720C0, 320 bytes long.
 Data: < v&#247; &#148;   &#160;"&#247; &#148;   > 90 76 F7 19 94 01 00 00 A0 22 F7 19 94 01 00 00 
{274} normal block at 0x0000019419F773C0, 16 bytes long.
 Data: <&#176;|&#247; &#148;           > B0 7C F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019419F77870, 16 bytes long.
 Data: < |&#247; &#148;           > 88 7C F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019419F72BA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019419F775F0, 16 bytes long.
 Data: <`|&#247; &#148;           > 60 7C F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019419F731A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019419F77370, 16 bytes long.
 Data: <&#168;{&#247; &#148;           > A8 7B F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019419F772D0, 16 bytes long.
 Data: < {&#247; &#148;           > 80 7B F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019419F77280, 16 bytes long.
 Data: <X{&#247; &#148;           > 58 7B F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019419F77140, 16 bytes long.
 Data: <0{&#247; &#148;           > 30 7B F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019419F77730, 16 bytes long.
 Data: < {&#247; &#148;           > 08 7B F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019419F77320, 16 bytes long.
 Data: <&#224;z&#247; &#148;           > E0 7A F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019419F76CE0, 16 bytes long.
 Data: < f&#247; &#148;           > 90 66 F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019419F76690, 40 bytes long.
 Data: <&#224;l&#247; &#148;   P&#130;&#218; &#148;   > E0 6C F7 19 94 01 00 00 50 82 DA 1B 94 01 00 00 
{260} normal block at 0x0000019419F775A0, 16 bytes long.
 Data: <&#192;z&#247; &#148;           > C0 7A F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019419F76F60, 16 bytes long.
 Data: < z&#247; &#148;           > 98 7A F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019419F72420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019419F77A00, 16 bytes long.
 Data: <pz&#247; &#148;           > 70 7A F7 19 94 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019419F77A70, 992 bytes long.
 Data: < z&#247; &#148;    $&#247; &#148;   > 00 7A F7 19 94 01 00 00 20 24 F7 19 94 01 00 00 
{92} normal block at 0x0000019419F72360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019419F6C830, 16 bytes long.
 Data: <  &#246; &#148;           > 00 00 F6 19 94 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019419F60000, 40 bytes long.
 Data: <0&#200;&#246; &#148;   `#&#247; &#148;   > 30 C8 F6 19 94 01 00 00 60 23 F7 19 94 01 00 00 
{69} normal block at 0x0000019419F6C6A0, 16 bytes long.
 Data: < &#234;2!&#246;           > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019419F6C920, 16 bytes long.
 Data: <@&#233;2!&#246;           > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019419F6C650, 16 bytes long.
 Data: <&#248;W/!&#246;           > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019419F6C7E0, 16 bytes long.
 Data: <&#216;W/!&#246;           > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019419F6C330, 16 bytes long.
 Data: <P /!&#246;           > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019419F6C2E0, 16 bytes long.
 Data: <0 /!&#246;           > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019419F6BDE0, 16 bytes long.
 Data: <&#224; /!&#246;           > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019419F6C470, 16 bytes long.
 Data: <  /!&#246;           > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019419F6BFC0, 16 bytes long.
 Data: <p /!&#246;           > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019419F6CC40, 16 bytes long.
 Data: < &#192;-!&#246;           > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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