Task 38625241

Name PTP1B_A14_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-2-6-RND0922_0
Workunit 31575497
Created 23 Apr 2026, 12:28:22 UTC
Sent 23 Apr 2026, 12:28:27 UTC
Report deadline 28 Apr 2026, 12:28:27 UTC
Received 23 Apr 2026, 14:25:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 1 hours 55 min 48 sec
CPU time 1 hours 54 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 111,639.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.10 MB
Peak swap size 13.13 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:29:20 (49468): wrapper (7.9.26016): starting
05:29:20 (49468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A17_0.pdb
QB_A14_A17_0.xml
QB_A14_A17.inpcrd
QB_A14_A17_input.yaml
QB_A14_A17.pdb
QB_A14_A17.prmtop
QB_A14_A17_sys.xml
run.bat
run.sh
05:29:21 (49468): Library/usr/bin/tar.exe exited; CPU time 0.031250
05:29:21 (49468): 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\1\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\1\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
07:24:28 (49468): C:/Windows/system32/cmd.exe exited; CPU time 6875.437500
07:24:28 (49468): 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: 116514541 bytes.
Dumping objects ->
{3835200} normal block at 0x00000231B8656730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x00000231B86565E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x00000231B8656500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835167} normal block at 0x00000231B86566C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x00000231B8656420, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835125} normal block at 0x00000231BA388030, 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) : {3835112} normal block at 0x00000231B864EA20, 8 bytes long.
 Data: <  ]&#184;1   > 00 00 5D B8 31 02 00 00 
{3833961} normal block at 0x00000231B864E8E0, 8 bytes long.
 Data: <0&#216;c&#184;1   > 30 D8 63 B8 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000231B86422B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000231B8642ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000231B86574B0, 16 bytes long.
 Data: < |e&#184;1           > 08 7C 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000231B8656D80, 16 bytes long.
 Data: <&#224;{e&#184;1           > E0 7B 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000231B86524F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000231B8656C40, 16 bytes long.
 Data: <&#184;{e&#184;1           > B8 7B 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000231B8656AB0, 16 bytes long.
 Data: < {e&#184;1           > 90 7B 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000231B8657690, 16 bytes long.
 Data: <h{e&#184;1           > 68 7B 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000231B8656BF0, 16 bytes long.
 Data: <@{e&#184;1           > 40 7B 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000231B86561F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000231B8657640, 16 bytes long.
 Data: <x d&#184;1           > 78 02 64 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000231B8652AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000231B8656E70, 16 bytes long.
 Data: <P d&#184;1           > 50 02 64 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000231B86571E0, 16 bytes long.
 Data: <( d&#184;1           > 28 02 64 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000231B8657460, 16 bytes long.
 Data: <  d&#184;1           > 00 02 64 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000231B8657140, 16 bytes long.
 Data: <&#216; d&#184;1           > D8 01 64 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000231B8656A10, 16 bytes long.
 Data: <&#176; d&#184;1           > B0 01 64 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000231B8656BA0, 16 bytes long.
 Data: <  d&#184;1           > 88 01 64 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000231B8652490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000231B8656A60, 16 bytes long.
 Data: <` d&#184;1           > 60 01 64 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000231B8640160, 320 bytes long.
 Data: <`je&#184;1    $e&#184;1   > 60 6A 65 B8 31 02 00 00 90 24 65 B8 31 02 00 00 
{276} normal block at 0x00000231B86569C0, 16 bytes long.
 Data: < {e&#184;1           > 20 7B 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000231B8656B50, 16 bytes long.
 Data: <&#248;ze&#184;1           > F8 7A 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000231B8652C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000231B86572D0, 16 bytes long.
 Data: <&#208;ze&#184;1           > D0 7A 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000231B86526D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000231B8656970, 16 bytes long.
 Data: < ze&#184;1           > 18 7A 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000231B86576E0, 16 bytes long.
 Data: <&#240;ye&#184;1           > F0 79 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000231B8656920, 16 bytes long.
 Data: <&#200;ye&#184;1           > C8 79 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000231B8657190, 16 bytes long.
 Data: <&#160;ye&#184;1           > A0 79 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000231B8657280, 16 bytes long.
 Data: <xye&#184;1           > 78 79 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000231B86575F0, 16 bytes long.
 Data: <Pye&#184;1           > 50 79 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000231B8656C90, 16 bytes long.
 Data: <&#160;ge&#184;1           > A0 67 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000231B86567A0, 40 bytes long.
 Data: < le&#184;1   0 8&#186;1   > 90 6C 65 B8 31 02 00 00 30 80 38 BA 31 02 00 00 
{262} normal block at 0x00000231B8656D30, 16 bytes long.
 Data: <0ye&#184;1           > 30 79 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000231B8657870, 16 bytes long.
 Data: < ye&#184;1           > 08 79 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000231B8652910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000231B8657820, 16 bytes long.
 Data: <&#224;xe&#184;1           > E0 78 65 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000231B86578E0, 992 bytes long.
 Data: < xe&#184;1    )e&#184;1   > 20 78 65 B8 31 02 00 00 10 29 65 B8 31 02 00 00 
{94} normal block at 0x00000231B8652610, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000231B864E430, 16 bytes long.
 Data: <&#160;&#199;c&#184;1           > A0 C7 63 B8 31 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000231B863C7A0, 40 bytes long.
 Data: <0&#228;d&#184;1    &e&#184;1   > 30 E4 64 B8 31 02 00 00 10 26 65 B8 31 02 00 00 
{71} normal block at 0x00000231B864ECF0, 16 bytes long.
 Data: < &#234;&#149;&#235;&#247;           > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000231B864EE80, 16 bytes long.
 Data: <@&#233;&#149;&#235;&#247;           > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000231B864EC00, 16 bytes long.
 Data: <&#248;W&#146;&#235;&#247;           > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000231B864E250, 16 bytes long.
 Data: <&#216;W&#146;&#235;&#247;           > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000231B864E1B0, 16 bytes long.
 Data: <P &#146;&#235;&#247;           > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000231B864EAC0, 16 bytes long.
 Data: <0 &#146;&#235;&#247;           > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000231B864E840, 16 bytes long.
 Data: <&#224; &#146;&#235;&#247;           > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000231B864ED40, 16 bytes long.
 Data: <  &#146;&#235;&#247;           > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000231B864F010, 16 bytes long.
 Data: <p &#146;&#235;&#247;           > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000231B864EF70, 16 bytes long.
 Data: < &#192; &#235;&#247;           > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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