Task 38602265

Name PTP1B_A21_A19_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND2501_0
Workunit 31556704
Created 9 Apr 2026, 23:33:04 UTC
Sent 9 Apr 2026, 23:33:19 UTC
Report deadline 14 Apr 2026, 23:33:19 UTC
Received 10 Apr 2026, 12:32:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 5 hours 56 min 12 sec
CPU time 5 hours 29 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 566.50 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>
01:26:41 (6576): wrapper (7.9.26016): starting
01:26:41 (6576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A19_0.pdb
QB_A21_A19_0.xml
QB_A21_A19.inpcrd
QB_A21_A19_input.yaml
QB_A21_A19.pdb
QB_A21_A19.prmtop
QB_A21_A19_sys.xml
run.bat
run.sh
01:26:42 (6576): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:26:42 (6576): 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
07:22:12 (6576): C:/Windows/system32/cmd.exe exited; CPU time 19766.312500
07:22:12 (6576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 260729957 bytes.
Dumping objects ->
{3835566} normal block at 0x000001F406203730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001F406203DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001F406203810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001F4062038F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001F406203C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001F407F65D70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001F4061EDD40, 235 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) : {3835477} normal block at 0x000001F4061FD260, 8 bytes long.
 Data: <    &#244;   > 00 00 18 06 F4 01 00 00 
{3834701} normal block at 0x000001F4061EDC10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001F4061FD210, 8 bytes long.
 Data: <&#176;&#212;  &#244;   > B0 D4 1E 06 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F4061F1860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F4061EEAE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001F406204CD0, 16 bytes long.
 Data: <&#168;Z  &#244;           > A8 5A 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F406204690, 16 bytes long.
 Data: < Z  &#244;           > 80 5A 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F406200440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001F4062043C0, 16 bytes long.
 Data: <XZ  &#244;           > 58 5A 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F406204B40, 16 bytes long.
 Data: <0Z  &#244;           > 30 5A 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F4062045F0, 16 bytes long.
 Data: < Z  &#244;           > 08 5A 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F406204C80, 16 bytes long.
 Data: <&#224;Y  &#244;           > E0 59 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F4061EC420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001F406204BE0, 16 bytes long.
 Data: <&#248;&#254;  &#244;           > F8 FE 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F406200C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001F406204C30, 16 bytes long.
 Data: <&#208;&#254;  &#244;           > D0 FE 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F406205040, 16 bytes long.
 Data: <&#168;&#254;  &#244;           > A8 FE 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F406204550, 16 bytes long.
 Data: < &#254;  &#244;           > 80 FE 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F406204FF0, 16 bytes long.
 Data: <X&#254;  &#244;           > 58 FE 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F406204F50, 16 bytes long.
 Data: <0&#254;  &#244;           > 30 FE 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F406204F00, 16 bytes long.
 Data: < &#254;  &#244;           > 08 FE 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F406200140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001F406204500, 16 bytes long.
 Data: <&#224;&#253;  &#244;           > E0 FD 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4061EFDE0, 320 bytes long.
 Data: < E  &#244;   @   &#244;   > 00 45 20 06 F4 01 00 00 40 01 20 06 F4 01 00 00 
{272} normal block at 0x000001F4062045A0, 16 bytes long.
 Data: <&#192;Y  &#244;           > C0 59 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F4062051D0, 16 bytes long.
 Data: < Y  &#244;           > 98 59 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F4062006E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001F406204E10, 16 bytes long.
 Data: <pY  &#244;           > 70 59 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F406200080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001F406204870, 16 bytes long.
 Data: <&#184;X  &#244;           > B8 58 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F406204DC0, 16 bytes long.
 Data: < X  &#244;           > 90 58 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F406204B90, 16 bytes long.
 Data: <hX  &#244;           > 68 58 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F406205130, 16 bytes long.
 Data: <@X  &#244;           > 40 58 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F406204EB0, 16 bytes long.
 Data: < X  &#244;           > 18 58 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F406204960, 16 bytes long.
 Data: <&#240;W  &#244;           > F0 57 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F406204AA0, 16 bytes long.
 Data: <&#208;&#224;  &#244;           > D0 E0 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4061EE0D0, 40 bytes long.
 Data: <&#160;J  &#244;   p]&#246; &#244;   > A0 4A 20 06 F4 01 00 00 70 5D F6 07 F4 01 00 00 
{258} normal block at 0x000001F406204D70, 16 bytes long.
 Data: <&#208;W  &#244;           > D0 57 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F4062052C0, 16 bytes long.
 Data: <&#168;W  &#244;           > A8 57 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F406200620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001F406204FA0, 16 bytes long.
 Data: < W  &#244;           > 80 57 20 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F406205780, 992 bytes long.
 Data: <&#160;O  &#244;       &#244;   > A0 4F 20 06 F4 01 00 00 20 06 20 06 F4 01 00 00 
{90} normal block at 0x000001F406200BC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001F4061FCC70, 16 bytes long.
 Data: <0&#174;  &#244;           > 30 AE 1E 06 F4 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001F4061EAE30, 40 bytes long.
 Data: <p&#204;  &#244;   &#192;   &#244;   > 70 CC 1F 06 F4 01 00 00 C0 0B 20 06 F4 01 00 00 
{67} normal block at 0x000001F4061FD800, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F4061FD0D0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F4061FD7B0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4061FD030, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4061FD1C0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F4061FD4E0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F4061FD9E0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F4061FCEF0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F4061FD940, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F4061FCBD0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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