Task 38598470

Name PTP1B_A04_A17_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND2773_4
Workunit 31553476
Created 8 Apr 2026, 9:58:21 UTC
Sent 8 Apr 2026, 9:58:29 UTC
Report deadline 13 Apr 2026, 9:58:29 UTC
Received 8 Apr 2026, 15:21:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 545947
Run time 5 hours 22 min 5 sec
CPU time 4 hours 54 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,588.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 549.23 MB
Peak swap size 5.16 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>7.16.5</core_client_version>
<![CDATA[
<stderr_txt>
19:30:18 (9312): wrapper (7.9.26016): starting
19:30:18 (9312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A17_0.pdb
QB_A04_A17_0.xml
QB_A04_A17.inpcrd
QB_A04_A17_input.yaml
QB_A04_A17.pdb
QB_A04_A17.prmtop
QB_A04_A17_sys.xml
run.bat
run.sh
19:30:22 (9312): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:30:22 (9312): 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\2\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\2\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
00:50:45 (9312): C:/Windows/system32/cmd.exe exited; CPU time 17656.046875
00:50:45 (9312): 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: 261981171 bytes.
Dumping objects ->
{3835249} normal block at 0x000002355696D180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002355696D110, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002355696CEE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000002355696D3B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000023554D95160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x00000235569B7140, 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) : {3835161} normal block at 0x0000023554D8D710, 8 bytes long.
 Data: <  &#214;T5   > 00 00 D6 54 35 02 00 00 
{3833963} normal block at 0x0000023554D8DE90, 8 bytes long.
 Data: < k&#160;V5   > 20 6B A0 56 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023554D80A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023554D82580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000023554D95F50, 16 bytes long.
 Data: <Xp&#217;T5           > 58 70 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023554D96B30, 16 bytes long.
 Data: <0p&#217;T5           > 30 70 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023554D8F870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000023554D96A90, 16 bytes long.
 Data: < p&#217;T5           > 08 70 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023554D964A0, 16 bytes long.
 Data: <&#224;o&#217;T5           > E0 6F D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023554D96540, 16 bytes long.
 Data: <&#184;o&#217;T5           > B8 6F D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023554D96400, 16 bytes long.
 Data: < o&#217;T5           > 90 6F D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023554D95390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000023554D96450, 16 bytes long.
 Data: <&#168; &#217;T5           > A8 12 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023554D90230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000023554D969F0, 16 bytes long.
 Data: <  &#217;T5           > 80 12 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023554D965E0, 16 bytes long.
 Data: <X &#217;T5           > 58 12 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023554D96AE0, 16 bytes long.
 Data: <0 &#217;T5           > 30 12 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023554D96040, 16 bytes long.
 Data: <  &#217;T5           > 08 12 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023554D96810, 16 bytes long.
 Data: <&#224; &#217;T5           > E0 11 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023554D969A0, 16 bytes long.
 Data: <&#184; &#217;T5           > B8 11 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023554D90410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000023554D96B80, 16 bytes long.
 Data: <  &#217;T5           > 90 11 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023554D91190, 320 bytes long.
 Data: < k&#217;T5     &#217;T5   > 80 6B D9 54 35 02 00 00 10 04 D9 54 35 02 00 00 
{277} normal block at 0x0000023554D96A40, 16 bytes long.
 Data: <po&#217;T5           > 70 6F D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023554D96720, 16 bytes long.
 Data: <Ho&#217;T5           > 48 6F D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023554D90710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000023554D95F00, 16 bytes long.
 Data: < o&#217;T5           > 20 6F D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023554D906B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000023554D95EB0, 16 bytes long.
 Data: <hn&#217;T5           > 68 6E D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023554D96770, 16 bytes long.
 Data: <@n&#217;T5           > 40 6E D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023554D96130, 16 bytes long.
 Data: < n&#217;T5           > 18 6E D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023554D963B0, 16 bytes long.
 Data: <&#240;m&#217;T5           > F0 6D D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023554D962C0, 16 bytes long.
 Data: <&#200;m&#217;T5           > C8 6D D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023554D967C0, 16 bytes long.
 Data: <&#160;m&#217;T5           > A0 6D D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023554D96CC0, 16 bytes long.
 Data: < S&#217;T5           > 20 53 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023554D95320, 40 bytes long.
 Data: <&#192;l&#217;T5   @q&#155;V5   > C0 6C D9 54 35 02 00 00 40 71 9B 56 35 02 00 00 
{263} normal block at 0x0000023554D968B0, 16 bytes long.
 Data: < m&#217;T5           > 80 6D D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023554D96950, 16 bytes long.
 Data: <Xm&#217;T5           > 58 6D D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023554D900B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000023554D96360, 16 bytes long.
 Data: <0m&#217;T5           > 30 6D D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023554D96D30, 992 bytes long.
 Data: <`c&#217;T5   &#176; &#217;T5   > 60 63 D9 54 35 02 00 00 B0 00 D9 54 35 02 00 00 
{95} normal block at 0x0000023554D90590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000023554D8D8F0, 16 bytes long.
 Data: <&#192;U&#217;T5           > C0 55 D9 54 35 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023554D955C0, 40 bytes long.
 Data: <&#240;&#216;&#216;T5     &#217;T5   > F0 D8 D8 54 35 02 00 00 90 05 D9 54 35 02 00 00 
{72} normal block at 0x0000023554D8D8A0, 16 bytes long.
 Data: < &#234;&#160;S&#246;           > 80 EA A0 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023554D8DDA0, 16 bytes long.
 Data: <@&#233;&#160;S&#246;           > 40 E9 A0 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023554D8DEE0, 16 bytes long.
 Data: <&#248;W S&#246;           > F8 57 9D 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023554D8DF80, 16 bytes long.
 Data: <&#216;W S&#246;           > D8 57 9D 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023554D8DDF0, 16 bytes long.
 Data: <P  S&#246;           > 50 04 9D 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023554D8D850, 16 bytes long.
 Data: <0  S&#246;           > 30 04 9D 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023554D8D620, 16 bytes long.
 Data: <&#224;  S&#246;           > E0 02 9D 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023554D8E200, 16 bytes long.
 Data: <   S&#246;           > 10 04 9D 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023554D8D670, 16 bytes long.
 Data: <p  S&#246;           > 70 04 9D 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023554D8DFD0, 16 bytes long.
 Data: < &#192;&#155;S&#246;           > 18 C0 9B 53 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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