Task 38624773

Name PTP1B_A19_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND3253_0
Workunit 31575120
Created 23 Apr 2026, 8:33:37 UTC
Sent 23 Apr 2026, 8:33:46 UTC
Report deadline 28 Apr 2026, 8:33:46 UTC
Received 23 Apr 2026, 10:30:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606655
Run time 1 hours 55 min 55 sec
CPU time 1 hours 49 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,746.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 575.59 MB
Peak swap size 11.26 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:34:29 (9168): wrapper (7.9.26016): starting
10:34:29 (9168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A07_0.pdb
QB_A19_A07_0.xml
QB_A19_A07.inpcrd
QB_A19_A07_input.yaml
QB_A19_A07.pdb
QB_A19_A07.prmtop
QB_A19_A07_sys.xml
run.bat
run.sh
10:34:30 (9168): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:34:30 (9168): 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
12:29:46 (9168): C:/Windows/system32/cmd.exe exited; CPU time 6593.859375
12:29:46 (9168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 119595244 bytes.
Dumping objects ->
{3835228} normal block at 0x000002984B2FC970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000029849564870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000029849564790, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x0000029849564E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000029849564B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000002984B345280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000002984B35CD60, 85 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) : {3835139} normal block at 0x000002984955DAF0, 8 bytes long.
 Data: <  &#184;I    > 00 00 B8 49 98 02 00 00 
{3834542} normal block at 0x000002984B35C040, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002984955D8C0, 8 bytes long.
 Data: < &#218;TI    > 00 DA 54 49 98 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000029849550BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000298495520A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000029849565E90, 16 bytes long.
 Data: < fVI            > 88 66 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029849566110, 16 bytes long.
 Data: <`fVI            > 60 66 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029849560F90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000029849565670, 16 bytes long.
 Data: <8fVI            > 38 66 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000298495653A0, 16 bytes long.
 Data: < fVI            > 10 66 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029849565580, 16 bytes long.
 Data: <&#232;eVI            > E8 65 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000298495658F0, 16 bytes long.
 Data: <&#192;eVI            > C0 65 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029849564A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000029849565DF0, 16 bytes long.
 Data: < &#248;TI            > 98 F8 54 49 98 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029849560AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000298495655D0, 16 bytes long.
 Data: <p&#248;TI            > 70 F8 54 49 98 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029849565B20, 16 bytes long.
 Data: <H&#248;TI            > 48 F8 54 49 98 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029849565490, 16 bytes long.
 Data: < &#248;TI            > 20 F8 54 49 98 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029849565B70, 16 bytes long.
 Data: <&#248;&#247;TI            > F8 F7 54 49 98 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029849565CB0, 16 bytes long.
 Data: <&#208;&#247;TI            > D0 F7 54 49 98 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000298495662F0, 16 bytes long.
 Data: <&#168;&#247;TI            > A8 F7 54 49 98 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000298495611D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000029849565940, 16 bytes long.
 Data: < &#247;TI            > 80 F7 54 49 98 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002984954F780, 320 bytes long.
 Data: <@YVI    &#208; VI    > 40 59 56 49 98 02 00 00 D0 11 56 49 98 02 00 00 
{278} normal block at 0x00000298495658A0, 16 bytes long.
 Data: <&#160;eVI            > A0 65 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000298495657B0, 16 bytes long.
 Data: <xeVI            > 78 65 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029849561590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000029849565C10, 16 bytes long.
 Data: <PeVI            > 50 65 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029849561470, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000298495654E0, 16 bytes long.
 Data: < dVI            > 98 64 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029849565530, 16 bytes long.
 Data: <pdVI            > 70 64 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000298495656C0, 16 bytes long.
 Data: <HdVI            > 48 64 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000298495661B0, 16 bytes long.
 Data: < dVI            > 20 64 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029849565A30, 16 bytes long.
 Data: <&#248;cVI            > F8 63 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029849565440, 16 bytes long.
 Data: <&#208;cVI            > D0 63 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000298495660C0, 16 bytes long.
 Data: <&#208;LVI            > D0 4C 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029849564CD0, 40 bytes long.
 Data: <&#192;`VI     R4K    > C0 60 56 49 98 02 00 00 80 52 34 4B 98 02 00 00 
{264} normal block at 0x0000029849565620, 16 bytes long.
 Data: <&#176;cVI            > B0 63 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029849565BC0, 16 bytes long.
 Data: < cVI            > 88 63 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029849561170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000298495659E0, 16 bytes long.
 Data: <`cVI            > 60 63 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029849566360, 992 bytes long.
 Data: <&#224;YVI    p VI    > E0 59 56 49 98 02 00 00 70 11 56 49 98 02 00 00 
{96} normal block at 0x0000029849560E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002984955DB40, 16 bytes long.
 Data: <` VI            > 60 07 56 49 98 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000029849560760, 40 bytes long.
 Data: <@&#219;UI    p VI    > 40 DB 55 49 98 02 00 00 70 0E 56 49 98 02 00 00 
{73} normal block at 0x000002984955D7D0, 16 bytes long.
 Data: < &#234;&#232;#&#247;           > 80 EA E8 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002984955D550, 16 bytes long.
 Data: <@&#233;&#232;#&#247;           > 40 E9 E8 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002984955D870, 16 bytes long.
 Data: <&#248;W&#229;#&#247;           > F8 57 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002984955D050, 16 bytes long.
 Data: <&#216;W&#229;#&#247;           > D8 57 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002984955D410, 16 bytes long.
 Data: <P &#229;#&#247;           > 50 04 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002984955D500, 16 bytes long.
 Data: <0 &#229;#&#247;           > 30 04 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002984955DF50, 16 bytes long.
 Data: <&#224; &#229;#&#247;           > E0 02 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002984955DC80, 16 bytes long.
 Data: <  &#229;#&#247;           > 10 04 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002984955D3C0, 16 bytes long.
 Data: <p &#229;#&#247;           > 70 04 E5 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002984955D640, 16 bytes long.
 Data: < &#192;&#227;#&#247;           > 18 C0 E3 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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