Task 38625603

Name PTP1B_A04_A03_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND7820_0
Workunit 31575785
Created 23 Apr 2026, 20:37:00 UTC
Sent 23 Apr 2026, 20:37:03 UTC
Report deadline 28 Apr 2026, 20:37:03 UTC
Received 24 Apr 2026, 3:01:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 4 hours 15 min 54 sec
CPU time 3 hours 35 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 628.38 MB
Peak swap size 7.11 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:46:04 (23820): wrapper (7.9.26016): starting
15:46:04 (23820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
15:46:06 (23820): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:46:06 (23820): 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
20:01:06 (23820): C:/Windows/system32/cmd.exe exited; CPU time 12952.671875
20:01:06 (23820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 225247395 bytes.
Dumping objects ->
{3835649} normal block at 0x0000021DE90FE110, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000021DE75263B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000021DE7526340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000021DE7525FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000021DE7525F50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000021DE914A7D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000021DE91A73A0, 155 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) : {3835560} normal block at 0x0000021DE751E700, 8 bytes long.
 Data: <  J&#231;    > 00 00 4A E7 1D 02 00 00 
{3834734} normal block at 0x0000021DE91A71E0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000021DE751E610, 8 bytes long.
 Data: < &#217;P&#231;    > 20 D9 50 E7 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021DE7512130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021DE7513210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021DE7526970, 16 bytes long.
 Data: <&#216;yR&#231;            > D8 79 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021DE7526E70, 16 bytes long.
 Data: <&#176;yR&#231;            > B0 79 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021DE7520E20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021DE7526DD0, 16 bytes long.
 Data: < yR&#231;            > 88 79 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021DE7526A10, 16 bytes long.
 Data: <`yR&#231;            > 60 79 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021DE7526880, 16 bytes long.
 Data: <8yR&#231;            > 38 79 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021DE7526F10, 16 bytes long.
 Data: < yR&#231;            > 10 79 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021DE7525D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021DE7526830, 16 bytes long.
 Data: <X9Q&#231;            > 58 39 51 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021DE7520DC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021DE7527140, 16 bytes long.
 Data: <09Q&#231;            > 30 39 51 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021DE75270A0, 16 bytes long.
 Data: < 9Q&#231;            > 08 39 51 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021DE7527550, 16 bytes long.
 Data: <&#224;8Q&#231;            > E0 38 51 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021DE7526C90, 16 bytes long.
 Data: <&#184;8Q&#231;            > B8 38 51 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021DE7526740, 16 bytes long.
 Data: < 8Q&#231;            > 90 38 51 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021DE7526E20, 16 bytes long.
 Data: <h8Q&#231;            > 68 38 51 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021DE7520460, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021DE7526BA0, 16 bytes long.
 Data: <@8Q&#231;            > 40 38 51 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021DE7513840, 320 bytes long.
 Data: <&#160;kR&#231;    ` R&#231;    > A0 6B 52 E7 1D 02 00 00 60 04 52 E7 1D 02 00 00 
{277} normal block at 0x0000021DE7527230, 16 bytes long.
 Data: <&#240;xR&#231;            > F0 78 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021DE75268D0, 16 bytes long.
 Data: <&#200;xR&#231;            > C8 78 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021DE7521180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021DE7527460, 16 bytes long.
 Data: <&#160;xR&#231;            > A0 78 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021DE7520580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021DE7527410, 16 bytes long.
 Data: <&#232;wR&#231;            > E8 77 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021DE7526D80, 16 bytes long.
 Data: <&#192;wR&#231;            > C0 77 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021DE75271E0, 16 bytes long.
 Data: < wR&#231;            > 98 77 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021DE7526920, 16 bytes long.
 Data: <pwR&#231;            > 70 77 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021DE7526F60, 16 bytes long.
 Data: <HwR&#231;            > 48 77 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021DE75267E0, 16 bytes long.
 Data: < wR&#231;            > 20 77 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021DE75266F0, 16 bytes long.
 Data: <&#176;\R&#231;            > B0 5C 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021DE7525CB0, 40 bytes long.
 Data: <&#240;fR&#231;    &#208;&#167; &#233;    > F0 66 52 E7 1D 02 00 00 D0 A7 14 E9 1D 02 00 00 
{263} normal block at 0x0000021DE7527500, 16 bytes long.
 Data: < wR&#231;            > 00 77 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021DE7526D30, 16 bytes long.
 Data: <&#216;vR&#231;            > D8 76 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021DE75211E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021DE7527640, 16 bytes long.
 Data: <&#176;vR&#231;            > B0 76 52 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021DE75276B0, 992 bytes long.
 Data: <@vR&#231;    &#224; R&#231;    > 40 76 52 E7 1D 02 00 00 E0 11 52 E7 1D 02 00 00 
{95} normal block at 0x0000021DE75212A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000021DE751EA20, 16 bytes long.
 Data: < &#231;P&#231;            > 10 E7 50 E7 1D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021DE750E710, 40 bytes long.
 Data: < &#234;Q&#231;    &#160; R&#231;    > 20 EA 51 E7 1D 02 00 00 A0 12 52 E7 1D 02 00 00 
{72} normal block at 0x0000021DE751E430, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021DE751E6B0, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021DE751E160, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021DE751E570, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021DE751EF70, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021DE751EA70, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021DE751E2F0, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021DE751EDE0, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021DE751E4D0, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021DE751E2A0, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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