Task 38611579

Name PTP1B_A20_A18_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND7131_0
Workunit 31564298
Created 15 Apr 2026, 21:00:47 UTC
Sent 15 Apr 2026, 21:00:52 UTC
Report deadline 20 Apr 2026, 21:00:52 UTC
Received 16 Apr 2026, 6:57:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 6 hours 28 min 7 sec
CPU time 6 hours 28 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 637.16 MB
Peak swap size 12.75 GB
Peak disk usage 3.48 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:32:45 (10236): wrapper (7.9.26016): starting
17:32:45 (10236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
17:32:46 (10236): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:32:46 (10236): 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
23:56:13 (10236): C:/Windows/system32/cmd.exe exited; CPU time 23287.906250
23:56:13 (10236): 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: 345718000 bytes.
Dumping objects ->
{3835265} normal block at 0x00000217436D0BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000217436D0D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x00000217436D0E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x00000217436D12C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000217436D1480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x000002174377BBC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000021743867A70, 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) : {3835176} normal block at 0x0000021741A06240, 8 bytes long.
 Data: <  &#155;A    > 00 00 9B 41 17 02 00 00 
{3834554} normal block at 0x0000021743867930, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000021741A06600, 8 bytes long.
 Data: <&#176; mC    > B0 1F 6D 43 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000021741A0FE20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000217419FAA10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000021741A11310, 16 bytes long.
 Data: <(3&#161;A            > 28 33 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021741A11450, 16 bytes long.
 Data: < 3&#161;A            > 00 33 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021741A0C9D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000021741A114F0, 16 bytes long.
 Data: <&#216;2&#161;A            > D8 32 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021741A11B80, 16 bytes long.
 Data: <&#176;2&#161;A            > B0 32 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021741A119F0, 16 bytes long.
 Data: < 2&#161;A            > 88 32 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021741A10FA0, 16 bytes long.
 Data: <`2&#161;A            > 60 32 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021741A0A8A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000021741A11130, 16 bytes long.
 Data: < [&#159;A            > 18 5B 9F 41 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021741A0C4F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000021741A112C0, 16 bytes long.
 Data: <&#240;Z&#159;A            > F0 5A 9F 41 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021741A10F50, 16 bytes long.
 Data: <&#200;Z&#159;A            > C8 5A 9F 41 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021741A10CD0, 16 bytes long.
 Data: <&#160;Z&#159;A            > A0 5A 9F 41 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021741A119A0, 16 bytes long.
 Data: <xZ&#159;A            > 78 5A 9F 41 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021741A11A40, 16 bytes long.
 Data: <PZ&#159;A            > 50 5A 9F 41 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021741A11770, 16 bytes long.
 Data: <(Z&#159;A            > 28 5A 9F 41 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021741A0C550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000021741A11590, 16 bytes long.
 Data: < Z&#159;A            > 00 5A 9F 41 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000217419F5A00, 320 bytes long.
 Data: <  &#161;A    P&#197;&#160;A    > 90 15 A1 41 17 02 00 00 50 C5 A0 41 17 02 00 00 
{269} normal block at 0x0000021741A10F00, 16 bytes long.
 Data: <@2&#161;A            > 40 32 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021741A10EB0, 16 bytes long.
 Data: < 2&#161;A            > 18 32 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021741A0C850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000021741A10D70, 16 bytes long.
 Data: <&#240;1&#161;A            > F0 31 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021741A0C370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000021741A11950, 16 bytes long.
 Data: <81&#161;A            > 38 31 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021741A11090, 16 bytes long.
 Data: < 1&#161;A            > 10 31 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021741A11A90, 16 bytes long.
 Data: <&#232;0&#161;A            > E8 30 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021741A10C80, 16 bytes long.
 Data: <&#192;0&#161;A            > C0 30 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021741A11630, 16 bytes long.
 Data: < 0&#161;A            > 98 30 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021741A11900, 16 bytes long.
 Data: <p0&#161;A            > 70 30 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021741A110E0, 16 bytes long.
 Data: <P&#174;&#160;A            > 50 AE A0 41 17 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021741A0AE50, 40 bytes long.
 Data: <&#224; &#161;A    &#192;&#187;wC    > E0 10 A1 41 17 02 00 00 C0 BB 77 43 17 02 00 00 
{255} normal block at 0x0000021741A10C30, 16 bytes long.
 Data: <P0&#161;A            > 50 30 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021741A10E60, 16 bytes long.
 Data: <(0&#161;A            > 28 30 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021741A0BE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000021741A118B0, 16 bytes long.
 Data: < 0&#161;A            > 00 30 A1 41 17 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000021741A13000, 992 bytes long.
 Data: <&#176; &#161;A    0&#190;&#160;A    > B0 18 A1 41 17 02 00 00 30 BE A0 41 17 02 00 00 
{87} normal block at 0x0000021741A0BCB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000021741A061F0, 16 bytes long.
 Data: <0&#175;&#160;A            > 30 AF A0 41 17 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000021741A0AF30, 40 bytes long.
 Data: <&#240;a&#160;A    &#176;&#188;&#160;A    > F0 61 A0 41 17 02 00 00 B0 BC A0 41 17 02 00 00 
{64} normal block at 0x0000021741A068D0, 16 bytes long.
 Data: < &#234;` &#247;           > 80 EA 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021741A05E80, 16 bytes long.
 Data: <@&#233;` &#247;           > 40 E9 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021741A06150, 16 bytes long.
 Data: <&#248;W] &#247;           > F8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021741A05BB0, 16 bytes long.
 Data: <&#216;W] &#247;           > D8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021741A069C0, 16 bytes long.
 Data: <P ] &#247;           > 50 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021741A06060, 16 bytes long.
 Data: <0 ] &#247;           > 30 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021741A05E30, 16 bytes long.
 Data: <&#224; ] &#247;           > E0 02 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021741A06830, 16 bytes long.
 Data: <  ] &#247;           > 10 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021741A05C00, 16 bytes long.
 Data: <p ] &#247;           > 70 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021741A06510, 16 bytes long.
 Data: < &#192;[ &#247;           > 18 C0 5B 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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