Task 38607777

Name PTP1B_A12_A04_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND7157_0
Workunit 31561217
Created 14 Apr 2026, 13:43:52 UTC
Sent 14 Apr 2026, 13:43:59 UTC
Report deadline 19 Apr 2026, 13:43:59 UTC
Received 14 Apr 2026, 18:12:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 4 hours 8 min 18 sec
CPU time 3 hours 50 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 595.40 MB
Peak swap size 6.68 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:04:38 (8136): wrapper (7.9.26016): starting
15:04:38 (8136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
15:04:39 (8136): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:04:39 (8136): 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
19:11:50 (8136): C:/Windows/system32/cmd.exe exited; CPU time 13832.921875
19:11:50 (8136): 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: 204350597 bytes.
Dumping objects ->
{3835306} normal block at 0x00000232FF6997C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x00000232FF6745D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x00000232FF674560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x00000232FF6742C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000232FF674640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x00000232814F64A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002328150E160, 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) : {3835217} normal block at 0x00000232FF66D7E0, 8 bytes long.
 Data: <  &#197;&#255;2   > 00 00 C5 FF 32 02 00 00 
{3834571} normal block at 0x000002328150E630, 102 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 0x00000232FF66D790, 8 bytes long.
 Data: <&#208;&#213;e&#255;2   > D0 D5 65 FF 32 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000232FF661840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000232FF65EDB0, 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 0x00000232FF675CC0, 16 bytes long.
 Data: <Hag&#255;2           > 48 61 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000232FF6755E0, 16 bytes long.
 Data: < ag&#255;2           > 20 61 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000232FF670A30, 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 0x00000232FF675360, 16 bytes long.
 Data: <&#248;`g&#255;2           > F8 60 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000232FF675900, 16 bytes long.
 Data: <&#208;`g&#255;2           > D0 60 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000232FF6752C0, 16 bytes long.
 Data: <&#168;`g&#255;2           > A8 60 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000232FF675180, 16 bytes long.
 Data: < `g&#255;2           > 80 60 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000232FF674800, 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 0x00000232FF675720, 16 bytes long.
 Data: <  f&#255;2           > 18 00 66 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000232FF670C70, 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 0x00000232FF675770, 16 bytes long.
 Data: <&#240;&#255;e&#255;2           > F0 FF 65 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000232FF675220, 16 bytes long.
 Data: <&#200;&#255;e&#255;2           > C8 FF 65 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000232FF675130, 16 bytes long.
 Data: <&#160;&#255;e&#255;2           > A0 FF 65 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000232FF6758B0, 16 bytes long.
 Data: <x&#255;e&#255;2           > 78 FF 65 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000232FF675090, 16 bytes long.
 Data: <P&#255;e&#255;2           > 50 FF 65 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000232FF6756D0, 16 bytes long.
 Data: <(&#255;e&#255;2           > 28 FF 65 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000232FF670FD0, 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 0x00000232FF675450, 16 bytes long.
 Data: < &#255;e&#255;2           > 00 FF 65 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000232FF65FF00, 320 bytes long.
 Data: <PTg&#255;2   &#208; g&#255;2   > 50 54 67 FF 32 02 00 00 D0 0F 67 FF 32 02 00 00 
{274} normal block at 0x00000232FF674E60, 16 bytes long.
 Data: <``g&#255;2           > 60 60 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000232FF675B30, 16 bytes long.
 Data: <8`g&#255;2           > 38 60 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000232FF670D90, 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 0x00000232FF6750E0, 16 bytes long.
 Data: < `g&#255;2           > 10 60 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000232FF670730, 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 0x00000232FF675590, 16 bytes long.
 Data: <X_g&#255;2           > 58 5F 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000232FF675630, 16 bytes long.
 Data: <0_g&#255;2           > 30 5F 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000232FF675040, 16 bytes long.
 Data: < _g&#255;2           > 08 5F 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000232FF6754F0, 16 bytes long.
 Data: <&#224;^g&#255;2           > E0 5E 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000232FF6759F0, 16 bytes long.
 Data: <&#184;^g&#255;2           > B8 5E 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000232FF675C20, 16 bytes long.
 Data: < ^g&#255;2           > 90 5E 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000232FF674F00, 16 bytes long.
 Data: <&#160;Cg&#255;2           > A0 43 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000232FF6743A0, 40 bytes long.
 Data: < Og&#255;2   &#160;dO 2   > 00 4F 67 FF 32 02 00 00 A0 64 4F 81 32 02 00 00 
{260} normal block at 0x00000232FF675C70, 16 bytes long.
 Data: <p^g&#255;2           > 70 5E 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000232FF675A40, 16 bytes long.
 Data: <H^g&#255;2           > 48 5E 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000232FF670B50, 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 0x00000232FF675BD0, 16 bytes long.
 Data: < ^g&#255;2           > 20 5E 67 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000232FF675E20, 992 bytes long.
 Data: <&#208;[g&#255;2   P g&#255;2   > D0 5B 67 FF 32 02 00 00 50 0B 67 FF 32 02 00 00 
{92} normal block at 0x00000232FF671030, 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 0x00000232FF66D2E0, 16 bytes long.
 Data: <`&#226;e&#255;2           > 60 E2 65 FF 32 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000232FF65E260, 40 bytes long.
 Data: <&#224;&#210;f&#255;2   0 g&#255;2   > E0 D2 66 FF 32 02 00 00 30 10 67 FF 32 02 00 00 
{69} normal block at 0x00000232FF66D060, 16 bytes long.
 Data: < &#234;&#252;&#203;&#247;           > 80 EA FC CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000232FF66D970, 16 bytes long.
 Data: <@&#233;&#252;&#203;&#247;           > 40 E9 FC CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000232FF66D920, 16 bytes long.
 Data: <&#248;W&#249;&#203;&#247;           > F8 57 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000232FF66CF70, 16 bytes long.
 Data: <&#216;W&#249;&#203;&#247;           > D8 57 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000232FF66D600, 16 bytes long.
 Data: <P &#249;&#203;&#247;           > 50 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000232FF66D510, 16 bytes long.
 Data: <0 &#249;&#203;&#247;           > 30 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000232FF66D880, 16 bytes long.
 Data: <&#224; &#249;&#203;&#247;           > E0 02 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000232FF66D6F0, 16 bytes long.
 Data: <  &#249;&#203;&#247;           > 10 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000232FF66D010, 16 bytes long.
 Data: <p &#249;&#203;&#247;           > 70 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000232FF66CB60, 16 bytes long.
 Data: < &#192;&#247;&#203;&#247;           > 18 C0 F7 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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