Task 38628284

Name PTP1B_A08_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND8661_0
Workunit 31577954
Created 24 Apr 2026, 17:27:29 UTC
Sent 24 Apr 2026, 17:27:51 UTC
Report deadline 29 Apr 2026, 17:27:51 UTC
Received 25 Apr 2026, 18:03:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 5 hours 15 min 45 sec
CPU time 5 hours 15 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,958.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 589.43 MB
Peak swap size 9.69 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
14:51:53 (16108): wrapper (7.9.26016): starting
14:51:53 (16108): 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
14:51:54 (16108): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:51:54 (16108): 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 'D:\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 'D:\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
20:02:43 (16108): C:/Windows/system32/cmd.exe exited; CPU time 18945.859375
20:02:43 (16108): 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: 318360839 bytes.
Dumping objects ->
{3835297} normal block at 0x0000024D73D679A0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000024D73D66DD0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000024D73D67460, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x0000024D71FC04A0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000024D71FC0430, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x0000024D73D18DB0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000024D73D68DD0, 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) : {3835208} normal block at 0x0000024D71FBDAA0, 8 bytes long.
 Data: <  =rM   > 00 00 3D 72 4D 02 00 00 
{3834567} normal block at 0x0000024D73D68F30, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000024D71FBDBE0, 8 bytes long.
 Data: < &#215;&#250;qM   > 10 D7 FA 71 4D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024D71FB0B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024D71FB23D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024D71FC6220, 16 bytes long.
 Data: <Hg&#252;qM           > 48 67 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024D71FC62C0, 16 bytes long.
 Data: < g&#252;qM           > 20 67 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024D71FC1010, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024D71FC6180, 16 bytes long.
 Data: <&#248;f&#252;qM           > F8 66 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024D71FC5D70, 16 bytes long.
 Data: <&#208;f&#252;qM           > D0 66 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024D71FC60E0, 16 bytes long.
 Data: <&#168;f&#252;qM           > A8 66 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024D71FC5460, 16 bytes long.
 Data: < f&#252;qM           > 80 66 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024D71FC0580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024D71FC6090, 16 bytes long.
 Data: <H &#251;qM           > 48 07 FB 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024D71FC0F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024D71FC5F50, 16 bytes long.
 Data: <  &#251;qM           > 20 07 FB 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024D71FC6040, 16 bytes long.
 Data: <&#248; &#251;qM           > F8 06 FB 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024D71FC5F00, 16 bytes long.
 Data: <&#208; &#251;qM           > D0 06 FB 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024D71FC5690, 16 bytes long.
 Data: <&#168; &#251;qM           > A8 06 FB 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024D71FC63B0, 16 bytes long.
 Data: <  &#251;qM           > 80 06 FB 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024D71FC5870, 16 bytes long.
 Data: <X &#251;qM           > 58 06 FB 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024D71FC1250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024D71FC5FA0, 16 bytes long.
 Data: <0 &#251;qM           > 30 06 FB 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024D71FB0630, 320 bytes long.
 Data: <&#160;_&#252;qM   P &#252;qM   > A0 5F FC 71 4D 02 00 00 50 12 FC 71 4D 02 00 00 
{275} normal block at 0x0000024D71FC5820, 16 bytes long.
 Data: <`f&#252;qM           > 60 66 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024D71FC55F0, 16 bytes long.
 Data: <8f&#252;qM           > 38 66 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024D71FC13D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024D71FC5A00, 16 bytes long.
 Data: < f&#252;qM           > 10 66 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024D71FC1190, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024D71FC5E60, 16 bytes long.
 Data: <Xe&#252;qM           > 58 65 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024D71FC6130, 16 bytes long.
 Data: <0e&#252;qM           > 30 65 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024D71FC5500, 16 bytes long.
 Data: < e&#252;qM           > 08 65 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024D71FC5B40, 16 bytes long.
 Data: <&#224;d&#252;qM           > E0 64 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024D71FC57D0, 16 bytes long.
 Data: <&#184;d&#252;qM           > B8 64 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024D71FC54B0, 16 bytes long.
 Data: < d&#252;qM           > 90 64 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024D71FC5960, 16 bytes long.
 Data: <&#208; &#252;qM           > D0 06 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024D71FC06D0, 40 bytes long.
 Data: <`Y&#252;qM   &#176; &#209;sM   > 60 59 FC 71 4D 02 00 00 B0 8D D1 73 4D 02 00 00 
{261} normal block at 0x0000024D71FC5D20, 16 bytes long.
 Data: <pd&#252;qM           > 70 64 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024D71FC58C0, 16 bytes long.
 Data: <Hd&#252;qM           > 48 64 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024D71FC1310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000024D71FC5DC0, 16 bytes long.
 Data: < d&#252;qM           > 20 64 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024D71FC6420, 992 bytes long.
 Data: <&#192;]&#252;qM     &#252;qM   > C0 5D FC 71 4D 02 00 00 10 13 FC 71 4D 02 00 00 
{93} normal block at 0x0000024D71FC19D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000024D71FBDF00, 16 bytes long.
 Data: <` &#252;qM           > 60 06 FC 71 4D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024D71FC0660, 40 bytes long.
 Data: < &#223;&#251;qM   &#208; &#252;qM   > 00 DF FB 71 4D 02 00 00 D0 19 FC 71 4D 02 00 00 
{70} normal block at 0x0000024D71FBDC30, 16 bytes long.
 Data: < &#234;D&#173;&#246;           > 80 EA 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024D71FBD320, 16 bytes long.
 Data: <@&#233;D&#173;&#246;           > 40 E9 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024D71FBDE60, 16 bytes long.
 Data: <&#248;WA&#173;&#246;           > F8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024D71FBD960, 16 bytes long.
 Data: <&#216;WA&#173;&#246;           > D8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024D71FBDF50, 16 bytes long.
 Data: <P A&#173;&#246;           > 50 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024D71FBD3C0, 16 bytes long.
 Data: <0 A&#173;&#246;           > 30 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024D71FBD1E0, 16 bytes long.
 Data: <&#224; A&#173;&#246;           > E0 02 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024D71FBDDC0, 16 bytes long.
 Data: <  A&#173;&#246;           > 10 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024D71FBD0F0, 16 bytes long.
 Data: <p A&#173;&#246;           > 70 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024D71FBD370, 16 bytes long.
 Data: < &#192;?&#173;&#246;           > 18 C0 3F AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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