Task 38598779

Name PTP1B_A10_A02_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND0071_0
Workunit 31553839
Created 8 Apr 2026, 12:13:33 UTC
Sent 8 Apr 2026, 12:13:49 UTC
Report deadline 13 Apr 2026, 12:13:49 UTC
Received 8 Apr 2026, 14:42:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 2 hours 27 min 55 sec
CPU time 2 hours 27 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 625.36 MB
Peak swap size 12.76 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:14:47 (9164): wrapper (7.9.26016): starting
14:14:47 (9164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
14:14:49 (9164): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:14:49 (9164): 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\6\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\6\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
16:41:55 (9164): C:/Windows/system32/cmd.exe exited; CPU time 8871.218750
16:41:55 (9164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 132175097 bytes.
Dumping objects ->
{3835236} normal block at 0x0000019943B5D700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000019943B5E110, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000019943B5E500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000019941D25450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000019941D253E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000019943BA4F30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835148} normal block at 0x0000019941D1DD20, 8 bytes long.
 Data: <  2B    > 00 00 32 42 99 01 00 00 
{3833961} normal block at 0x0000019941D1DCD0, 8 bytes long.
 Data: <&#160;U&#192;C    > A0 55 C0 43 99 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019941D112E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019941D11C00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000019941D26720, 16 bytes long.
 Data: <&#168;p&#210;A            > A8 70 D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019941D26AE0, 16 bytes long.
 Data: < p&#210;A            > 80 70 D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019941D1FD30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000019941D266D0, 16 bytes long.
 Data: <Xp&#210;A            > 58 70 D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019941D25F50, 16 bytes long.
 Data: <0p&#210;A            > 30 70 D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019941D269F0, 16 bytes long.
 Data: < p&#210;A            > 08 70 D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019941D26680, 16 bytes long.
 Data: <&#224;o&#210;A            > E0 6F D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019941D254C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000019941D26C70, 16 bytes long.
 Data: <(&#245;&#208;A            > 28 F5 D0 41 99 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019941D203F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000019941D26C20, 16 bytes long.
 Data: < &#245;&#208;A            > 00 F5 D0 41 99 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019941D26270, 16 bytes long.
 Data: <&#216;&#244;&#208;A            > D8 F4 D0 41 99 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019941D26B80, 16 bytes long.
 Data: <&#176;&#244;&#208;A            > B0 F4 D0 41 99 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019941D26630, 16 bytes long.
 Data: < &#244;&#208;A            > 88 F4 D0 41 99 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019941D265E0, 16 bytes long.
 Data: <`&#244;&#208;A            > 60 F4 D0 41 99 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019941D26360, 16 bytes long.
 Data: <8&#244;&#208;A            > 38 F4 D0 41 99 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019941D205D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000019941D26590, 16 bytes long.
 Data: < &#244;&#208;A            > 10 F4 D0 41 99 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019941D0F410, 320 bytes long.
 Data: < e&#210;A    &#208; &#210;A    > 90 65 D2 41 99 01 00 00 D0 05 D2 41 99 01 00 00 
{276} normal block at 0x0000019941D26950, 16 bytes long.
 Data: <&#192;o&#210;A            > C0 6F D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019941D26180, 16 bytes long.
 Data: < o&#210;A            > 98 6F D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019941D1FB50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000019941D26810, 16 bytes long.
 Data: <po&#210;A            > 70 6F D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019941D20390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000019941D26B30, 16 bytes long.
 Data: <&#184;n&#210;A            > B8 6E D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019941D264F0, 16 bytes long.
 Data: < n&#210;A            > 90 6E D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019941D26130, 16 bytes long.
 Data: <hn&#210;A            > 68 6E D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019941D26860, 16 bytes long.
 Data: <@n&#210;A            > 40 6E D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019941D262C0, 16 bytes long.
 Data: < n&#210;A            > 18 6E D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019941D25E10, 16 bytes long.
 Data: <&#240;m&#210;A            > F0 6D D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019941D260E0, 16 bytes long.
 Data: < V&#210;A            > 80 56 D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019941D25680, 40 bytes long.
 Data: <&#224;`&#210;A    0O&#186;C    > E0 60 D2 41 99 01 00 00 30 4F BA 43 99 01 00 00 
{262} normal block at 0x0000019941D26040, 16 bytes long.
 Data: <&#208;m&#210;A            > D0 6D D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019941D26540, 16 bytes long.
 Data: <&#168;m&#210;A            > A8 6D D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019941D1F910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000019941D26BD0, 16 bytes long.
 Data: < m&#210;A            > 80 6D D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019941D26D80, 992 bytes long.
 Data: <&#208;k&#210;A     &#249;&#209;A    > D0 6B D2 41 99 01 00 00 10 F9 D1 41 99 01 00 00 
{94} normal block at 0x0000019941D20510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000019941D1DC30, 16 bytes long.
 Data: <`W&#210;A            > 60 57 D2 41 99 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019941D25760, 40 bytes long.
 Data: <0&#220;&#209;A      &#210;A    > 30 DC D1 41 99 01 00 00 10 05 D2 41 99 01 00 00 
{71} normal block at 0x0000019941D1DBE0, 16 bytes long.
 Data: < &#234; &#225;&#246;           > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019941D1E400, 16 bytes long.
 Data: <@&#233; &#225;&#246;           > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019941D1D500, 16 bytes long.
 Data: <&#248;W}&#225;&#246;           > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019941D1DB90, 16 bytes long.
 Data: <&#216;W}&#225;&#246;           > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019941D1D7D0, 16 bytes long.
 Data: <P }&#225;&#246;           > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019941D1DB40, 16 bytes long.
 Data: <0 }&#225;&#246;           > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019941D1DAF0, 16 bytes long.
 Data: <&#224; }&#225;&#246;           > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019941D1DAA0, 16 bytes long.
 Data: <  }&#225;&#246;           > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019941D1D690, 16 bytes long.
 Data: <p }&#225;&#246;           > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019941D1E2C0, 16 bytes long.
 Data: < &#192;{&#225;&#246;           > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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