Task 38628877

Name PTP1B_A21_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND9639_0
Workunit 31578453
Created 24 Apr 2026, 22:42:55 UTC
Sent 24 Apr 2026, 22:43:25 UTC
Report deadline 29 Apr 2026, 22:43:25 UTC
Received 25 Apr 2026, 16:01:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 2 hours 42 min 32 sec
CPU time 2 hours 17 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 568.85 MB
Peak swap size 5.20 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:15:11 (1540): wrapper (7.9.26016): starting
09:15:11 (1540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
09:15:12 (1540): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:15:12 (1540): 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
12:01:02 (1540): C:/Windows/system32/cmd.exe exited; CPU time 8225.531250
12:01:02 (1540): 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: 189625019 bytes.
Dumping objects ->
{3835560} normal block at 0x000002928BC55480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000002928BC55560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835538} normal block at 0x000002928BC55410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835527} normal block at 0x000002928BC54F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x000002928BC555D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835485} normal block at 0x000002928D81B520, 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) : {3835472} normal block at 0x000002928BC4E2F0, 8 bytes long.
 Data: <  V &#146;   > 00 00 56 8D 92 02 00 00 
{3833945} normal block at 0x000002928BC4D670, 8 bytes long.
 Data: < &#217;&#195;&#139;&#146;   > 10 D9 C3 8B 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002928BC40CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002928BC42370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002928BC56000, 16 bytes long.
 Data: <8n&#197;&#139;&#146;           > 38 6E C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002928BC55BF0, 16 bytes long.
 Data: < n&#197;&#139;&#146;           > 10 6E C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002928BC4FFD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002928BC566E0, 16 bytes long.
 Data: <&#232;m&#197;&#139;&#146;           > E8 6D C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002928BC55BA0, 16 bytes long.
 Data: <&#192;m&#197;&#139;&#146;           > C0 6D C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002928BC55D80, 16 bytes long.
 Data: < m&#197;&#139;&#146;           > 98 6D C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002928BC56870, 16 bytes long.
 Data: <pm&#197;&#139;&#146;           > 70 6D C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002928BC55330, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002928BC56460, 16 bytes long.
 Data: <H&#244;&#195;&#139;&#146;           > 48 F4 C3 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002928BC502D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002928BC55F10, 16 bytes long.
 Data: < &#244;&#195;&#139;&#146;           > 20 F4 C3 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002928BC55B50, 16 bytes long.
 Data: <&#248;&#243;&#195;&#139;&#146;           > F8 F3 C3 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002928BC55EC0, 16 bytes long.
 Data: <&#208;&#243;&#195;&#139;&#146;           > D0 F3 C3 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002928BC560A0, 16 bytes long.
 Data: <&#168;&#243;&#195;&#139;&#146;           > A8 F3 C3 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002928BC55E70, 16 bytes long.
 Data: < &#243;&#195;&#139;&#146;           > 80 F3 C3 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002928BC55F60, 16 bytes long.
 Data: <X&#243;&#195;&#139;&#146;           > 58 F3 C3 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002928BC4FDF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002928BC56AA0, 16 bytes long.
 Data: <0&#243;&#195;&#139;&#146;           > 30 F3 C3 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002928BC3F330, 320 bytes long.
 Data: <&#160;j&#197;&#139;&#146;   &#240;&#253;&#196;&#139;&#146;   > A0 6A C5 8B 92 02 00 00 F0 FD C4 8B 92 02 00 00 
{268} normal block at 0x000002928BC56A50, 16 bytes long.
 Data: <Pm&#197;&#139;&#146;           > 50 6D C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002928BC565F0, 16 bytes long.
 Data: <(m&#197;&#139;&#146;           > 28 6D C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002928BC4FAF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002928BC55FB0, 16 bytes long.
 Data: < m&#197;&#139;&#146;           > 00 6D C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002928BC50450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002928BC55DD0, 16 bytes long.
 Data: <Hl&#197;&#139;&#146;           > 48 6C C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002928BC55E20, 16 bytes long.
 Data: < l&#197;&#139;&#146;           > 20 6C C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002928BC562D0, 16 bytes long.
 Data: <&#248;k&#197;&#139;&#146;           > F8 6B C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002928BC567D0, 16 bytes long.
 Data: <&#208;k&#197;&#139;&#146;           > D0 6B C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002928BC55CE0, 16 bytes long.
 Data: <&#168;k&#197;&#139;&#146;           > A8 6B C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002928BC56A00, 16 bytes long.
 Data: < k&#197;&#139;&#146;           > 80 6B C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002928BC56230, 16 bytes long.
 Data: <&#224;Q&#197;&#139;&#146;           > E0 51 C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002928BC551E0, 40 bytes long.
 Data: <0b&#197;&#139;&#146;    &#181;  &#146;   > 30 62 C5 8B 92 02 00 00 20 B5 81 8D 92 02 00 00 
{254} normal block at 0x000002928BC569B0, 16 bytes long.
 Data: <`k&#197;&#139;&#146;           > 60 6B C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002928BC56960, 16 bytes long.
 Data: <8k&#197;&#139;&#146;           > 38 6B C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002928BC4FA30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002928BC56190, 16 bytes long.
 Data: < k&#197;&#139;&#146;           > 10 6B C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002928BC56B10, 992 bytes long.
 Data: < a&#197;&#139;&#146;   0&#250;&#196;&#139;&#146;   > 90 61 C5 8B 92 02 00 00 30 FA C4 8B 92 02 00 00 
{86} normal block at 0x000002928BC4F9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002928BC4DA80, 16 bytes long.
 Data: <  &#197;&#139;&#146;           > 10 0F C5 8B 92 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002928BC50F10, 40 bytes long.
 Data: < &#218;&#196;&#139;&#146;   &#208;&#249;&#196;&#139;&#146;   > 80 DA C4 8B 92 02 00 00 D0 F9 C4 8B 92 02 00 00 
{63} normal block at 0x000002928BC4DDF0, 16 bytes long.
 Data: < &#234;U&#132;&#247;           > 80 EA 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002928BC4DDA0, 16 bytes long.
 Data: <@&#233;U&#132;&#247;           > 40 E9 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002928BC4DF80, 16 bytes long.
 Data: <&#248;WR&#132;&#247;           > F8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002928BC4DD50, 16 bytes long.
 Data: <&#216;WR&#132;&#247;           > D8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002928BC4D710, 16 bytes long.
 Data: <P R&#132;&#247;           > 50 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002928BC4DD00, 16 bytes long.
 Data: <0 R&#132;&#247;           > 30 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002928BC4DC60, 16 bytes long.
 Data: <&#224; R&#132;&#247;           > E0 02 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002928BC4DEE0, 16 bytes long.
 Data: <  R&#132;&#247;           > 10 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002928BC4DF30, 16 bytes long.
 Data: <p R&#132;&#247;           > 70 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002928BC4DC10, 16 bytes long.
 Data: < &#192;P&#132;&#247;           > 18 C0 50 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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