Task 38599905

Name PTP1B_A18_A05_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND6011_0
Workunit 31554725
Created 8 Apr 2026, 22:15:44 UTC
Sent 8 Apr 2026, 22:15:49 UTC
Report deadline 13 Apr 2026, 22:15:49 UTC
Received 9 Apr 2026, 10:22:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 0 min 17 sec
CPU time 2 hours 49 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.15 MB
Peak swap size 12.92 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:21:10 (26704): wrapper (7.9.26016): starting
03:21:10 (26704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A05_0.pdb
QB_A18_A05_0.xml
QB_A18_A05.inpcrd
QB_A18_A05_input.yaml
QB_A18_A05.pdb
QB_A18_A05.prmtop
QB_A18_A05_sys.xml
run.bat
run.sh
03:21:11 (26704): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:21:11 (26704): 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\32\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\32\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
06:20:35 (26704): C:/Windows/system32/cmd.exe exited; CPU time 10155.656250
06:20:35 (26704): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 241162807 bytes.
Dumping objects ->
{3835270} normal block at 0x00000255712FD960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000002556F694D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000002556F694AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000002556F694A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000002556F694990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000002557134A500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000002556F6F9F00, 140 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) : {3835181} normal block at 0x000002556F68D020, 8 bytes long.
 Data: <  doU   > 00 00 64 6F 55 02 00 00 
{3834563} normal block at 0x000002556F6FA310, 140 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 0x000002556F68CFD0, 8 bytes long.
 Data: < I:qU   > 90 49 3A 71 55 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002556F680CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002556F681E90, 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 0x000002556F695AB0, 16 bytes long.
 Data: <xeioU           > 78 65 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002556F6959C0, 16 bytes long.
 Data: <PeioU           > 50 65 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002556F690FA0, 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 0x000002556F695EC0, 16 bytes long.
 Data: <(eioU           > 28 65 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002556F695BA0, 16 bytes long.
 Data: < eioU           > 00 65 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002556F695A60, 16 bytes long.
 Data: <&#216;dioU           > D8 64 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002556F695970, 16 bytes long.
 Data: <&#176;dioU           > B0 64 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002556F694680, 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 0x000002556F695B00, 16 bytes long.
 Data: < &#182;goU           > 08 B6 67 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002556F690E20, 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 0x000002556F695560, 16 bytes long.
 Data: <&#224;&#181;goU           > E0 B5 67 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002556F695920, 16 bytes long.
 Data: <&#184;&#181;goU           > B8 B5 67 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002556F6958D0, 16 bytes long.
 Data: < &#181;goU           > 90 B5 67 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002556F695E70, 16 bytes long.
 Data: <h&#181;goU           > 68 B5 67 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002556F6961E0, 16 bytes long.
 Data: <@&#181;goU           > 40 B5 67 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002556F695E20, 16 bytes long.
 Data: < &#181;goU           > 18 B5 67 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002556F690CA0, 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 0x000002556F695830, 16 bytes long.
 Data: <&#240;&#180;goU           > F0 B4 67 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002556F67B4F0, 320 bytes long.
 Data: <0XioU   &#160; ioU   > 30 58 69 6F 55 02 00 00 A0 0C 69 6F 55 02 00 00 
{274} normal block at 0x000002556F695DD0, 16 bytes long.
 Data: < dioU           > 90 64 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002556F6954C0, 16 bytes long.
 Data: <hdioU           > 68 64 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002556F6914E0, 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 0x000002556F6953D0, 16 bytes long.
 Data: <@dioU           > 40 64 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002556F690940, 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 0x000002556F6956A0, 16 bytes long.
 Data: < cioU           > 88 63 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002556F695880, 16 bytes long.
 Data: <`cioU           > 60 63 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002556F695D80, 16 bytes long.
 Data: <8cioU           > 38 63 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002556F6957E0, 16 bytes long.
 Data: < cioU           > 10 63 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002556F695F60, 16 bytes long.
 Data: <&#232;bioU           > E8 62 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002556F695790, 16 bytes long.
 Data: <&#192;bioU           > C0 62 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002556F695D30, 16 bytes long.
 Data: <&#192;KioU           > C0 4B 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002556F694BC0, 40 bytes long.
 Data: <0]ioU    &#165;4qU   > 30 5D 69 6F 55 02 00 00 00 A5 34 71 55 02 00 00 
{260} normal block at 0x000002556F695650, 16 bytes long.
 Data: <&#160;bioU           > A0 62 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002556F695CE0, 16 bytes long.
 Data: <xbioU           > 78 62 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002556F690F40, 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 0x000002556F695290, 16 bytes long.
 Data: <PbioU           > 50 62 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002556F696250, 992 bytes long.
 Data: < RioU   @ ioU   > 90 52 69 6F 55 02 00 00 40 0F 69 6F 55 02 00 00 
{92} normal block at 0x000002556F691060, 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 0x000002556F68D5C0, 16 bytes long.
 Data: <  ioU           > 90 06 69 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002556F690690, 40 bytes long.
 Data: <&#192;&#213;hoU   ` ioU   > C0 D5 68 6F 55 02 00 00 60 10 69 6F 55 02 00 00 
{69} normal block at 0x000002556F68D430, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002556F68DAC0, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002556F68D7A0, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002556F68D700, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002556F68D0C0, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002556F68D980, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002556F68DCF0, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002556F68DC00, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002556F68D3E0, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002556F68DD90, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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