Task 38629531

Name PTP1B_A08_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND3528_0
Workunit 31578986
Created 25 Apr 2026, 5:08:11 UTC
Sent 25 Apr 2026, 5:08:24 UTC
Report deadline 30 Apr 2026, 5:08:24 UTC
Received 25 Apr 2026, 15:21:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 47 min 38 sec
CPU time 2 hours 39 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 586.39 MB
Peak swap size 6.79 GB
Peak disk usage 4.01 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:33:54 (21268): wrapper (7.9.26016): starting
14:33:54 (21268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A16_0.pdb
QB_A08_A16_0.xml
QB_A08_A16.inpcrd
QB_A08_A16_input.yaml
QB_A08_A16.pdb
QB_A08_A16.prmtop
QB_A08_A16_sys.xml
run.bat
run.sh
14:33:55 (21268): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:33:55 (21268): 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\3\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\3\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
17:20:59 (21268): C:/Windows/system32/cmd.exe exited; CPU time 9561.578125
17:20:59 (21268): 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: 162384295 bytes.
Dumping objects ->
{3835225} normal block at 0x000001D1067AD4A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001D1067AD430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001D1067AD040, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001D1067ACE10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001D104B53CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001D1067F79F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001D104BAC970, 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) : {3835136} normal block at 0x000001D104B4D570, 8 bytes long.
 Data: <    &#209;   > 00 00 0D 05 D1 01 00 00 
{3834539} normal block at 0x000001D104BAD190, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001D104B4D2A0, 8 bytes long.
 Data: <p&#231;p &#209;   > 70 E7 70 06 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D104B40950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D104B422E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D104B56110, 16 bytes long.
 Data: <xg&#181; &#209;           > 78 67 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D104B55710, 16 bytes long.
 Data: <Pg&#181; &#209;           > 50 67 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D104B50A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D104B560C0, 16 bytes long.
 Data: <(g&#181; &#209;           > 28 67 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D104B55940, 16 bytes long.
 Data: < g&#181; &#209;           > 00 67 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D104B56070, 16 bytes long.
 Data: <&#216;f&#181; &#209;           > D8 66 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D104B55D00, 16 bytes long.
 Data: <&#176;f&#181; &#209;           > B0 66 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D104B53BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D104B55C60, 16 bytes long.
 Data: <X&#199;&#179; &#209;           > 58 C7 B3 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D104B51430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D104B55530, 16 bytes long.
 Data: <0&#199;&#179; &#209;           > 30 C7 B3 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D104B55990, 16 bytes long.
 Data: < &#199;&#179; &#209;           > 08 C7 B3 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D104B556C0, 16 bytes long.
 Data: <&#224;&#198;&#179; &#209;           > E0 C6 B3 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D104B55C10, 16 bytes long.
 Data: <&#184;&#198;&#179; &#209;           > B8 C6 B3 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D104B55BC0, 16 bytes long.
 Data: < &#198;&#179; &#209;           > 90 C6 B3 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D104B554E0, 16 bytes long.
 Data: <h&#198;&#179; &#209;           > 68 C6 B3 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D104B50A10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D104B55F30, 16 bytes long.
 Data: <@&#198;&#179; &#209;           > 40 C6 B3 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D104B3C640, 320 bytes long.
 Data: <0_&#181; &#209;     &#181; &#209;   > 30 5F B5 04 D1 01 00 00 10 0A B5 04 D1 01 00 00 
{274} normal block at 0x000001D104B55E90, 16 bytes long.
 Data: < f&#181; &#209;           > 90 66 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D104B56390, 16 bytes long.
 Data: <hf&#181; &#209;           > 68 66 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D104B506B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D104B55FD0, 16 bytes long.
 Data: <@f&#181; &#209;           > 40 66 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D104B50B90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D104B55F80, 16 bytes long.
 Data: < e&#181; &#209;           > 88 65 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D104B55670, 16 bytes long.
 Data: <`e&#181; &#209;           > 60 65 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D104B55EE0, 16 bytes long.
 Data: <8e&#181; &#209;           > 38 65 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D104B55DA0, 16 bytes long.
 Data: < e&#181; &#209;           > 10 65 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D104B55620, 16 bytes long.
 Data: <&#232;d&#181; &#209;           > E8 64 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D104B55D50, 16 bytes long.
 Data: <&#192;d&#181; &#209;           > C0 64 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D104B55E40, 16 bytes long.
 Data: <&#224;:&#181; &#209;           > E0 3A B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D104B53AE0, 40 bytes long.
 Data: <@^&#181; &#209;   &#240;y  &#209;   > 40 5E B5 04 D1 01 00 00 F0 79 7F 06 D1 01 00 00 
{260} normal block at 0x000001D104B55CB0, 16 bytes long.
 Data: <&#160;d&#181; &#209;           > A0 64 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D104B55B70, 16 bytes long.
 Data: <xd&#181; &#209;           > 78 64 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D104B509B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D104B55490, 16 bytes long.
 Data: <Pd&#181; &#209;           > 50 64 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D104B56450, 992 bytes long.
 Data: < T&#181; &#209;   &#176;	&#181; &#209;   > 90 54 B5 04 D1 01 00 00 B0 09 B5 04 D1 01 00 00 
{92} normal block at 0x000001D104B50B30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D104B4DAC0, 16 bytes long.
 Data: < 9&#181; &#209;           > 90 39 B5 04 D1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D104B53990, 40 bytes long.
 Data: <&#192;&#218;&#180; &#209;   0 &#181; &#209;   > C0 DA B4 04 D1 01 00 00 30 0B B5 04 D1 01 00 00 
{69} normal block at 0x000001D104B4D160, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D104B4D4D0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D104B4DDE0, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D104B4DBB0, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D104B4CFD0, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D104B4D9D0, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D104B4CF80, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D104B4D430, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D104B4D840, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D104B4D750, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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