Task 38628937

Name PTP1B_A10_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND0896_0
Workunit 31578502
Created 24 Apr 2026, 23:28:53 UTC
Sent 24 Apr 2026, 23:29:02 UTC
Report deadline 29 Apr 2026, 23:29:02 UTC
Received 25 Apr 2026, 2:30:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636627
Run time 2 hours 41 min 13 sec
CPU time 2 hours 30 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 591.71 MB
Peak swap size 6.83 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:47:04 (21472): wrapper (7.9.26016): starting
19:47:04 (21472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
19:47:05 (21472): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:47:05 (21472): 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
22:27:29 (21472): C:/Windows/system32/cmd.exe exited; CPU time 9010.093750
22:27:29 (21472): 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: 150250633 bytes.
Dumping objects ->
{3835578} normal block at 0x000002547EB2FFC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000002547EB2F230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002547CFF4C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x000002547CFF4C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000002547CFF49E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x000002547EBA93C0, 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) : {3835490} normal block at 0x000002547CFED410, 8 bytes long.
 Data: <  &#147;~T   > 00 00 93 7E 54 02 00 00 
{3833951} normal block at 0x000002547CFEDF50, 8 bytes long.
 Data: <@&#217;&#253;|T   > 40 D9 FD 7C 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002547CFE0E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002547CFE1D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002547CFF5940, 16 bytes long.
 Data: <hh&#255;|T           > 68 68 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002547CFF5E90, 16 bytes long.
 Data: <@h&#255;|T           > 40 68 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002547CFF1830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002547CFF6340, 16 bytes long.
 Data: < h&#255;|T           > 18 68 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002547CFF5E40, 16 bytes long.
 Data: <&#240;g&#255;|T           > F0 67 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002547CFF6250, 16 bytes long.
 Data: <&#200;g&#255;|T           > C8 67 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002547CFF5EE0, 16 bytes long.
 Data: <&#160;g&#255;|T           > A0 67 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002547CFF4B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002547CFF5DF0, 16 bytes long.
 Data: <x	&#254;|T           > 78 09 FE 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002547CFF1110, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002547CFF6430, 16 bytes long.
 Data: <P	&#254;|T           > 50 09 FE 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002547CFF5A30, 16 bytes long.
 Data: <(	&#254;|T           > 28 09 FE 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002547CFF58F0, 16 bytes long.
 Data: < 	&#254;|T           > 00 09 FE 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002547CFF58A0, 16 bytes long.
 Data: <&#216; &#254;|T           > D8 08 FE 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002547CFF5850, 16 bytes long.
 Data: <&#176; &#254;|T           > B0 08 FE 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002547CFF5BC0, 16 bytes long.
 Data: <  &#254;|T           > 88 08 FE 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002547CFF17D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002547CFF6200, 16 bytes long.
 Data: <` &#254;|T           > 60 08 FE 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002547CFE0860, 320 bytes long.
 Data: < b&#255;|T   &#208; &#255;|T   > 00 62 FF 7C 54 02 00 00 D0 17 FF 7C 54 02 00 00 
{271} normal block at 0x000002547CFF5D50, 16 bytes long.
 Data: < g&#255;|T           > 80 67 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002547CFF61B0, 16 bytes long.
 Data: <Xg&#255;|T           > 58 67 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002547CFF1350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002547CFF5FD0, 16 bytes long.
 Data: <0g&#255;|T           > 30 67 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002547CFF0FF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002547CFF5760, 16 bytes long.
 Data: <xf&#255;|T           > 78 66 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002547CFF5710, 16 bytes long.
 Data: <Pf&#255;|T           > 50 66 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002547CFF5CB0, 16 bytes long.
 Data: <(f&#255;|T           > 28 66 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002547CFF57B0, 16 bytes long.
 Data: < f&#255;|T           > 00 66 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002547CFF5800, 16 bytes long.
 Data: <&#216;e&#255;|T           > D8 65 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002547CFF62F0, 16 bytes long.
 Data: <&#176;e&#255;|T           > B0 65 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002547CFF59E0, 16 bytes long.
 Data: < O&#255;|T           > 20 4F FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002547CFF4F20, 40 bytes long.
 Data: <&#224;Y&#255;|T   &#192;&#147;&#186;~T   > E0 59 FF 7C 54 02 00 00 C0 93 BA 7E 54 02 00 00 
{257} normal block at 0x000002547CFF62A0, 16 bytes long.
 Data: < e&#255;|T           > 90 65 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002547CFF63E0, 16 bytes long.
 Data: <he&#255;|T           > 68 65 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002547CFF1470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002547CFF5C10, 16 bytes long.
 Data: <@e&#255;|T           > 40 65 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002547CFF6540, 992 bytes long.
 Data: < \&#255;|T   p &#255;|T   > 10 5C FF 7C 54 02 00 00 70 14 FF 7C 54 02 00 00 
{89} normal block at 0x000002547CFF0E10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002547CFED500, 16 bytes long.
 Data: < P&#255;|T           > 00 50 FF 7C 54 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002547CFF5000, 40 bytes long.
 Data: < &#213;&#254;|T     &#255;|T   > 00 D5 FE 7C 54 02 00 00 10 0E FF 7C 54 02 00 00 
{66} normal block at 0x000002547CFED690, 16 bytes long.
 Data: < &#234;&#198;&#207;&#246;           > 80 EA C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002547CFED9B0, 16 bytes long.
 Data: <@&#233;&#198;&#207;&#246;           > 40 E9 C6 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002547CFEDF00, 16 bytes long.
 Data: <&#248;W&#195;&#207;&#246;           > F8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002547CFED4B0, 16 bytes long.
 Data: <&#216;W&#195;&#207;&#246;           > D8 57 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002547CFEDDC0, 16 bytes long.
 Data: <P &#195;&#207;&#246;           > 50 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002547CFEDD70, 16 bytes long.
 Data: <0 &#195;&#207;&#246;           > 30 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002547CFED460, 16 bytes long.
 Data: <&#224; &#195;&#207;&#246;           > E0 02 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002547CFEDE60, 16 bytes long.
 Data: <  &#195;&#207;&#246;           > 10 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002547CFEDE10, 16 bytes long.
 Data: <p &#195;&#207;&#246;           > 70 04 C3 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002547CFEDAF0, 16 bytes long.
 Data: < &#192;&#193;&#207;&#246;           > 18 C0 C1 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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