Task 38627779

Name PTP1B_A10_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND1498_1
Workunit 31577576
Created 24 Apr 2026, 13:18:10 UTC
Sent 24 Apr 2026, 13:18:30 UTC
Report deadline 29 Apr 2026, 13:18:30 UTC
Received 24 Apr 2026, 21:52:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 2 hours 45 min 3 sec
CPU time 2 hours 25 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 545.32 MB
Peak swap size 5.20 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:50:46 (15888): wrapper (7.9.26016): starting
12:50:46 (15888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A07_0.pdb
QB_A10_A07_0.xml
QB_A10_A07.inpcrd
QB_A10_A07_input.yaml
QB_A10_A07.pdb
QB_A10_A07.prmtop
QB_A10_A07_sys.xml
run.bat
run.sh
12:50:47 (15888): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:50:47 (15888): 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
15:34:50 (15888): C:/Windows/system32/cmd.exe exited; CPU time 8738.062500
15:34:50 (15888): 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: 189983861 bytes.
Dumping objects ->
{3835315} normal block at 0x000002555AE91310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000255591F5370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000255591F55A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x00000255591F5300, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x00000255591F5220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x000002555AF05F90, 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) : {3835227} normal block at 0x00000255591EDF00, 8 bytes long.
 Data: <   YU   > 00 00 18 59 55 02 00 00 
{3833963} normal block at 0x00000255591ED910, 8 bytes long.
 Data: <&#160;&#217; YU   > A0 D9 1D 59 55 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000255591E1380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000255591E1EC0, 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 0x00000255591F66A0, 16 bytes long.
 Data: <&#232;n YU           > E8 6E 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000255591F67E0, 16 bytes long.
 Data: <&#192;n YU           > C0 6E 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000255591EFB20, 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 0x00000255591F6290, 16 bytes long.
 Data: < n YU           > 98 6E 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000255591F61A0, 16 bytes long.
 Data: <pn YU           > 70 6E 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000255591F6010, 16 bytes long.
 Data: <Hn YU           > 48 6E 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000255591F6150, 16 bytes long.
 Data: < n YU           > 20 6E 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000255591F4FF0, 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 0x00000255591F5D90, 16 bytes long.
 Data: <&#184;&#252; YU           > B8 FC 1D 59 55 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000255591F0720, 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 0x00000255591F6100, 16 bytes long.
 Data: < &#252; YU           > 90 FC 1D 59 55 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000255591F6240, 16 bytes long.
 Data: <h&#252; YU           > 68 FC 1D 59 55 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000255591F6330, 16 bytes long.
 Data: <@&#252; YU           > 40 FC 1D 59 55 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000255591F5CA0, 16 bytes long.
 Data: < &#252; YU           > 18 FC 1D 59 55 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000255591F60B0, 16 bytes long.
 Data: <&#240;&#251; YU           > F0 FB 1D 59 55 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000255591F5F20, 16 bytes long.
 Data: <&#200;&#251; YU           > C8 FB 1D 59 55 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000255591EFFA0, 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 0x00000255591F62E0, 16 bytes long.
 Data: <&#160;&#251; YU           > A0 FB 1D 59 55 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000255591DFBA0, 320 bytes long.
 Data: <&#224;b YU   &#160;&#255; YU   > E0 62 1F 59 55 02 00 00 A0 FF 1E 59 55 02 00 00 
{277} normal block at 0x00000255591F5C50, 16 bytes long.
 Data: < n YU           > 00 6E 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000255591F6920, 16 bytes long.
 Data: <&#216;m YU           > D8 6D 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000255591EFE20, 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 0x00000255591F5C00, 16 bytes long.
 Data: <&#176;m YU           > B0 6D 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000255591EFC40, 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 0x00000255591F6470, 16 bytes long.
 Data: <&#248;l YU           > F8 6C 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000255591F6B50, 16 bytes long.
 Data: <&#208;l YU           > D0 6C 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000255591F5D40, 16 bytes long.
 Data: <&#168;l YU           > A8 6C 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000255591F5ED0, 16 bytes long.
 Data: < l YU           > 80 6C 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000255591F6B00, 16 bytes long.
 Data: <Xl YU           > 58 6C 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000255591F6560, 16 bytes long.
 Data: <0l YU           > 30 6C 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000255591F68D0, 16 bytes long.
 Data: <`P YU           > 60 50 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000255591F5060, 40 bytes long.
 Data: <&#208;h YU    _&#240;ZU   > D0 68 1F 59 55 02 00 00 90 5F F0 5A 55 02 00 00 
{263} normal block at 0x00000255591F6830, 16 bytes long.
 Data: < l YU           > 10 6C 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000255591F6AB0, 16 bytes long.
 Data: <&#232;k YU           > E8 6B 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000255591EFD60, 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 0x00000255591F5E80, 16 bytes long.
 Data: <&#192;k YU           > C0 6B 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000255591F6BC0, 992 bytes long.
 Data: < ^ YU   `&#253; YU   > 80 5E 1F 59 55 02 00 00 60 FD 1E 59 55 02 00 00 
{95} normal block at 0x00000255591EFA00, 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 0x00000255591EDC80, 16 bytes long.
 Data: <&#192;  YU           > C0 10 1F 59 55 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000255591F10C0, 40 bytes long.
 Data: < &#220; YU    &#250; YU   > 80 DC 1E 59 55 02 00 00 00 FA 1E 59 55 02 00 00 
{72} normal block at 0x00000255591EDD70, 16 bytes long.
 Data: < &#234;&#198;&#244;&#247;           > 80 EA C6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000255591EE400, 16 bytes long.
 Data: <@&#233;&#198;&#244;&#247;           > 40 E9 C6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000255591EE1D0, 16 bytes long.
 Data: <&#248;W&#195;&#244;&#247;           > F8 57 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000255591EDB40, 16 bytes long.
 Data: <&#216;W&#195;&#244;&#247;           > D8 57 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000255591EDA50, 16 bytes long.
 Data: <P &#195;&#244;&#247;           > 50 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000255591EE180, 16 bytes long.
 Data: <0 &#195;&#244;&#247;           > 30 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000255591EDCD0, 16 bytes long.
 Data: <&#224; &#195;&#244;&#247;           > E0 02 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000255591EDC30, 16 bytes long.
 Data: <  &#195;&#244;&#247;           > 10 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000255591EDAF0, 16 bytes long.
 Data: <p &#195;&#244;&#247;           > 70 04 C3 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000255591EDF50, 16 bytes long.
 Data: < &#192;&#193;&#244;&#247;           > 18 C0 C1 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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