Task 38632432

Name PTP1B_A07_A23_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-5-6-RND9333_0
Workunit 31581351
Created 26 Apr 2026, 11:55:21 UTC
Sent 26 Apr 2026, 11:55:30 UTC
Report deadline 1 May 2026, 11:55:30 UTC
Received 26 Apr 2026, 16:05:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 4 hours 8 min 59 sec
CPU time 4 hours 0 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 583.52 MB
Peak swap size 3.61 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:57:16 (2776): wrapper (7.9.26016): starting
13:57:16 (2776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
13:57:18 (2776): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:57:18 (2776): 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
18:04:47 (2776): C:/Windows/system32/cmd.exe exited; CPU time 14421.406250
18:04:47 (2776): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 184407283 bytes.
Dumping objects ->
{3835309} normal block at 0x000001889827CF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001889827C260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000188965F4A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x00000188965F48F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x00000188965F4C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x00000188982CA240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000018896659E40, 141 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) : {3835220} normal block at 0x00000188965EDB80, 8 bytes long.
 Data: <  &#155;&#150;    > 00 00 9B 96 88 01 00 00 
{3834573} normal block at 0x0000018896659480, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000188965ED8B0, 8 bytes long.
 Data: < &#213;]&#150;    > 90 D5 5D 96 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000188965E0AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000188965E18C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000188965F5A50, 16 bytes long.
 Data: <&#232;g_&#150;            > E8 67 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000188965F5DC0, 16 bytes long.
 Data: <&#192;g_&#150;            > C0 67 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000188965F1430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000188965F5A00, 16 bytes long.
 Data: < g_&#150;            > 98 67 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000188965F59B0, 16 bytes long.
 Data: <pg_&#150;            > 70 67 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000188965F6180, 16 bytes long.
 Data: <Hg_&#150;            > 48 67 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000188965F5AA0, 16 bytes long.
 Data: < g_&#150;            > 20 67 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000188965F4AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000188965F60E0, 16 bytes long.
 Data: <&#232;&#240;]&#150;            > E8 F0 5D 96 88 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000188965F0B30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000188965F5690, 16 bytes long.
 Data: <&#192;&#240;]&#150;            > C0 F0 5D 96 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000188965F5D70, 16 bytes long.
 Data: < &#240;]&#150;            > 98 F0 5D 96 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000188965F5FA0, 16 bytes long.
 Data: <p&#240;]&#150;            > 70 F0 5D 96 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000188965F56E0, 16 bytes long.
 Data: <H&#240;]&#150;            > 48 F0 5D 96 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000188965F5C30, 16 bytes long.
 Data: < &#240;]&#150;            > 20 F0 5D 96 88 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000188965F5E60, 16 bytes long.
 Data: <&#248;&#239;]&#150;            > F8 EF 5D 96 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000188965F13D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000188965F5550, 16 bytes long.
 Data: <&#208;&#239;]&#150;            > D0 EF 5D 96 88 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000188965DEFD0, 320 bytes long.
 Data: <PU_&#150;    &#208; _&#150;    > 50 55 5F 96 88 01 00 00 D0 13 5F 96 88 01 00 00 
{273} normal block at 0x00000188965F6130, 16 bytes long.
 Data: < g_&#150;            > 00 67 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000188965F5500, 16 bytes long.
 Data: <&#216;f_&#150;            > D8 66 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000188965F0E90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000188965F5E10, 16 bytes long.
 Data: <&#176;f_&#150;            > B0 66 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000188965F0FB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000188965F5960, 16 bytes long.
 Data: <&#248;e_&#150;            > F8 65 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000188965F62C0, 16 bytes long.
 Data: <&#208;e_&#150;            > D0 65 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000188965F5910, 16 bytes long.
 Data: <&#168;e_&#150;            > A8 65 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000188965F5870, 16 bytes long.
 Data: < e_&#150;            > 80 65 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000188965F58C0, 16 bytes long.
 Data: <Xe_&#150;            > 58 65 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000188965F57D0, 16 bytes long.
 Data: <0e_&#150;            > 30 65 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000188965F5780, 16 bytes long.
 Data: <&#160;N_&#150;            > A0 4E 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000188965F4EA0, 40 bytes long.
 Data: < W_&#150;    @&#162;,     > 80 57 5F 96 88 01 00 00 40 A2 2C 98 88 01 00 00 
{259} normal block at 0x00000188965F6450, 16 bytes long.
 Data: < e_&#150;            > 10 65 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000188965F5FF0, 16 bytes long.
 Data: <&#232;d_&#150;            > E8 64 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000188965F0590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000188965F5730, 16 bytes long.
 Data: <&#192;d_&#150;            > C0 64 5F 96 88 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000188965F64C0, 992 bytes long.
 Data: <0W_&#150;      _&#150;    > 30 57 5F 96 88 01 00 00 90 05 5F 96 88 01 00 00 
{91} normal block at 0x00000188965F10D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000188965ED950, 16 bytes long.
 Data: < &#227;]&#150;            > 80 E3 5D 96 88 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000188965DE380, 40 bytes long.
 Data: <P&#217;^&#150;    &#208; _&#150;    > 50 D9 5E 96 88 01 00 00 D0 10 5F 96 88 01 00 00 
{68} normal block at 0x00000188965ECEB0, 16 bytes long.
 Data: < &#234;~5&#247;           > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000188965ED770, 16 bytes long.
 Data: <@&#233;~5&#247;           > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000188965ED810, 16 bytes long.
 Data: <&#248;W{5&#247;           > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000188965ED090, 16 bytes long.
 Data: <&#216;W{5&#247;           > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000188965ED540, 16 bytes long.
 Data: <P {5&#247;           > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000188965ED720, 16 bytes long.
 Data: <0 {5&#247;           > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000188965EDCC0, 16 bytes long.
 Data: <&#224; {5&#247;           > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000188965EDE00, 16 bytes long.
 Data: <  {5&#247;           > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000188965EDB30, 16 bytes long.
 Data: <p {5&#247;           > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000188965ED900, 16 bytes long.
 Data: < &#192;y5&#247;           > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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