Task 38627745

Name PTP1B_A22_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND7361_1
Workunit 31577507
Created 24 Apr 2026, 13:08:03 UTC
Sent 24 Apr 2026, 13:10:27 UTC
Report deadline 29 Apr 2026, 13:10:27 UTC
Received 25 Apr 2026, 3:47:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609517
Run time 4 hours 2 min 59 sec
CPU time 4 hours 2 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 585.21 MB
Peak swap size 12.75 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:54:15 (7320): wrapper (7.9.26016): starting
01:54:15 (7320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A07_0.pdb
QB_A22_A07_0.xml
QB_A22_A07.inpcrd
QB_A22_A07_input.yaml
QB_A22_A07.pdb
QB_A22_A07.prmtop
QB_A22_A07_sys.xml
run.bat
run.sh
01:54:16 (7320): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:54:16 (7320): 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
05:47:12 (7320): C:/Windows/system32/cmd.exe exited; CPU time 14579.515625
05:47:12 (7320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 190640933 bytes.
Dumping objects ->
{3835259} normal block at 0x000002556FE4B170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000002556FE4B800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000002556FE4B410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x000002556FE4C050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000002556FE24970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x0000025571BB4800, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000025571BCE520, 102 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) : {3835170} normal block at 0x000002556FE1DB20, 8 bytes long.
 Data: <  EpU   > 00 00 45 70 55 02 00 00 
{3834556} normal block at 0x0000025571BCE470, 102 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 0x000002556FE1D0D0, 8 bytes long.
 Data: <&#208;&#214;&#224;oU   > D0 D6 E0 6F 55 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002556FE10D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002556FE11980, 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 0x000002556FE25BC0, 16 bytes long.
 Data: <8f&#226;oU           > 38 66 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002556FE25940, 16 bytes long.
 Data: < f&#226;oU           > 10 66 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002556FE21480, 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 0x000002556FE258F0, 16 bytes long.
 Data: <&#232;e&#226;oU           > E8 65 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002556FE25EE0, 16 bytes long.
 Data: <&#192;e&#226;oU           > C0 65 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002556FE25E40, 16 bytes long.
 Data: < e&#226;oU           > 98 65 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002556FE25800, 16 bytes long.
 Data: <pe&#226;oU           > 70 65 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002556FE24C80, 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 0x000002556FE25B70, 16 bytes long.
 Data: <  &#225;oU           > 18 07 E1 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002556FE209A0, 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 0x000002556FE25AD0, 16 bytes long.
 Data: <&#240; &#225;oU           > F0 06 E1 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002556FE26160, 16 bytes long.
 Data: <&#200; &#225;oU           > C8 06 E1 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002556FE253A0, 16 bytes long.
 Data: <&#160; &#225;oU           > A0 06 E1 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002556FE25C60, 16 bytes long.
 Data: <x &#225;oU           > 78 06 E1 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002556FE258A0, 16 bytes long.
 Data: <P &#225;oU           > 50 06 E1 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002556FE25490, 16 bytes long.
 Data: <( &#225;oU           > 28 06 E1 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002556FE20D00, 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 0x000002556FE259E0, 16 bytes long.
 Data: <  &#225;oU           > 00 06 E1 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002556FE10600, 320 bytes long.
 Data: <&#224;Y&#226;oU     &#226;oU   > E0 59 E2 6F 55 02 00 00 00 0D E2 6F 55 02 00 00 
{274} normal block at 0x000002556FE25350, 16 bytes long.
 Data: <Pe&#226;oU           > 50 65 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002556FE25440, 16 bytes long.
 Data: <(e&#226;oU           > 28 65 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002556FE20CA0, 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 0x000002556FE254E0, 16 bytes long.
 Data: < e&#226;oU           > 00 65 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002556FE21120, 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 0x000002556FE25FD0, 16 bytes long.
 Data: <Hd&#226;oU           > 48 64 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002556FE253F0, 16 bytes long.
 Data: < d&#226;oU           > 20 64 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002556FE261B0, 16 bytes long.
 Data: <&#248;c&#226;oU           > F8 63 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002556FE25DF0, 16 bytes long.
 Data: <&#208;c&#226;oU           > D0 63 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002556FE257B0, 16 bytes long.
 Data: <&#168;c&#226;oU           > A8 63 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002556FE25760, 16 bytes long.
 Data: < c&#226;oU           > 80 63 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002556FE25580, 16 bytes long.
 Data: <@G&#226;oU           > 40 47 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002556FE24740, 40 bytes long.
 Data: < U&#226;oU    H&#187;qU   > 80 55 E2 6F 55 02 00 00 00 48 BB 71 55 02 00 00 
{260} normal block at 0x000002556FE260C0, 16 bytes long.
 Data: <`c&#226;oU           > 60 63 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002556FE25620, 16 bytes long.
 Data: <8c&#226;oU           > 38 63 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002556FE20BE0, 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 0x000002556FE25670, 16 bytes long.
 Data: < c&#226;oU           > 10 63 E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002556FE26310, 992 bytes long.
 Data: <pV&#226;oU   &#224; &#226;oU   > 70 56 E2 6F 55 02 00 00 E0 0B E2 6F 55 02 00 00 
{92} normal block at 0x000002556FE20940, 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 0x000002556FE1D8A0, 16 bytes long.
 Data: <&#192;J&#226;oU           > C0 4A E2 6F 55 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002556FE24AC0, 40 bytes long.
 Data: <&#160;&#216;&#225;oU   @	&#226;oU   > A0 D8 E1 6F 55 02 00 00 40 09 E2 6F 55 02 00 00 
{69} normal block at 0x000002556FE1DD50, 16 bytes long.
 Data: < &#234;&#193;@&#246;           > 80 EA C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002556FE1D2B0, 16 bytes long.
 Data: <@&#233;&#193;@&#246;           > 40 E9 C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002556FE1CFE0, 16 bytes long.
 Data: <&#248;W&#190;@&#246;           > F8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002556FE1D120, 16 bytes long.
 Data: <&#216;W&#190;@&#246;           > D8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002556FE1D8F0, 16 bytes long.
 Data: <P &#190;@&#246;           > 50 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002556FE1D490, 16 bytes long.
 Data: <0 &#190;@&#246;           > 30 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002556FE1D170, 16 bytes long.
 Data: <&#224; &#190;@&#246;           > E0 02 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002556FE1DDA0, 16 bytes long.
 Data: <  &#190;@&#246;           > 10 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002556FE1D350, 16 bytes long.
 Data: <p &#190;@&#246;           > 70 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002556FE1DD00, 16 bytes long.
 Data: < &#192;&#188;@&#246;           > 18 C0 BC 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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