Task 38627603

Name PTP1B_A08_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-5-6-RND4339_0
Workunit 31577511
Created 24 Apr 2026, 12:30:09 UTC
Sent 24 Apr 2026, 13:20:34 UTC
Report deadline 29 Apr 2026, 13:20:34 UTC
Received 24 Apr 2026, 19:26:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 2 hours 4 min 8 sec
CPU time 2 hours 4 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 616.49 MB
Peak swap size 12.99 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:22:33 (189424): wrapper (7.9.26016): starting
18:22:33 (189424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
18:22:34 (189424): Library/usr/bin/tar.exe exited; CPU time 0.031250
18:22:34 (189424): 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
20:26:02 (189424): C:/Windows/system32/cmd.exe exited; CPU time 7445.109375
20:26:02 (189424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 117201625 bytes.
Dumping objects ->
{3835658} normal block at 0x0000021FFA6DED00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x0000021FF89F5120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x0000021FF89F50B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x0000021FF89F5200, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x0000021FF89F5040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x0000021FFA678690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000021FF8A19A20, 175 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) : {3835569} normal block at 0x0000021FF89ED650, 8 bytes long.
 Data: <  &#246;&#248;    > 00 00 F6 F8 1F 02 00 00 
{3834740} normal block at 0x0000021FF8A19DE0, 175 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 0x0000021FF89EDE70, 8 bytes long.
 Data: <`&#215; &#248;    > 60 D7 9D F8 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021FF89E17C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021FF89DF150, 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 0x0000021FF89F5FB0, 16 bytes long.
 Data: <&#200;j&#159;&#248;            > C8 6A 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021FF89F5F60, 16 bytes long.
 Data: <&#160;j&#159;&#248;            > A0 6A 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021FF89F0C30, 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 0x0000021FF89F61E0, 16 bytes long.
 Data: <xj&#159;&#248;            > 78 6A 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021FF89F59C0, 16 bytes long.
 Data: <Pj&#159;&#248;            > 50 6A 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021FF89F5BA0, 16 bytes long.
 Data: <(j&#159;&#248;            > 28 6A 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021FF89F6410, 16 bytes long.
 Data: < j&#159;&#248;            > 00 6A 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021FF89F5430, 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 0x0000021FF89F5F10, 16 bytes long.
 Data: <( &#158;&#248;            > 28 05 9E F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021FF89F0ED0, 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 0x0000021FF89F5EC0, 16 bytes long.
 Data: <  &#158;&#248;            > 00 05 9E F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021FF89F5E70, 16 bytes long.
 Data: <&#216; &#158;&#248;            > D8 04 9E F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021FF89F6140, 16 bytes long.
 Data: <&#176; &#158;&#248;            > B0 04 9E F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021FF89F5E20, 16 bytes long.
 Data: <  &#158;&#248;            > 88 04 9E F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021FF89F6320, 16 bytes long.
 Data: <` &#158;&#248;            > 60 04 9E F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021FF89F5CE0, 16 bytes long.
 Data: <8 &#158;&#248;            > 38 04 9E F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021FF89F1AD0, 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 0x0000021FF89F57E0, 16 bytes long.
 Data: <  &#158;&#248;            > 10 04 9E F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021FF89E0410, 320 bytes long.
 Data: <&#224;W&#159;&#248;    &#208; &#159;&#248;    > E0 57 9F F8 1F 02 00 00 D0 1A 9F F8 1F 02 00 00 
{277} normal block at 0x0000021FF89F5B50, 16 bytes long.
 Data: <&#224;i&#159;&#248;            > E0 69 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021FF89F6690, 16 bytes long.
 Data: <&#184;i&#159;&#248;            > B8 69 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021FF89F17D0, 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 0x0000021FF89F6280, 16 bytes long.
 Data: < i&#159;&#248;            > 90 69 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021FF89F1A70, 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 0x0000021FF89F5DD0, 16 bytes long.
 Data: <&#216;h&#159;&#248;            > D8 68 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021FF89F5970, 16 bytes long.
 Data: <&#176;h&#159;&#248;            > B0 68 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021FF89F62D0, 16 bytes long.
 Data: < h&#159;&#248;            > 88 68 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021FF89F6550, 16 bytes long.
 Data: <`h&#159;&#248;            > 60 68 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021FF89F5B00, 16 bytes long.
 Data: <8h&#159;&#248;            > 38 68 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021FF89F60F0, 16 bytes long.
 Data: < h&#159;&#248;            > 10 68 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021FF89F5D80, 16 bytes long.
 Data: <&#208;O&#159;&#248;            > D0 4F 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021FF89F4FD0, 40 bytes long.
 Data: < ]&#159;&#248;     &#134;g&#250;    > 80 5D 9F F8 1F 02 00 00 90 86 67 FA 1F 02 00 00 
{263} normal block at 0x0000021FF89F5D30, 16 bytes long.
 Data: <&#240;g&#159;&#248;            > F0 67 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021FF89F6640, 16 bytes long.
 Data: <&#200;g&#159;&#248;            > C8 67 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021FF89F1110, 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 0x0000021FF89F6730, 16 bytes long.
 Data: <&#160;g&#159;&#248;            > A0 67 9F F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021FF89F67A0, 992 bytes long.
 Data: <0g&#159;&#248;      &#159;&#248;    > 30 67 9F F8 1F 02 00 00 10 11 9F F8 1F 02 00 00 
{95} normal block at 0x0000021FF89F12F0, 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 0x0000021FF89ED9C0, 16 bytes long.
 Data: <&#192;&#210; &#248;            > C0 D2 9D F8 1F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021FF89DD2C0, 40 bytes long.
 Data: <&#192;&#217;&#158;&#248;    &#240; &#159;&#248;    > C0 D9 9E F8 1F 02 00 00 F0 12 9F F8 1F 02 00 00 
{72} normal block at 0x0000021FF89ED4C0, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021FF89EDF10, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021FF89EDFB0, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021FF89EDCE0, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021FF89ED7E0, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021FF89EDC40, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021FF89ED6A0, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021FF89EDD80, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021FF89EE140, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021FF89ED740, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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