Task 38642139

Name PTP1B_A08_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-5-6-RND2085_1
Workunit 31586131
Created 5 May 2026, 4:19:37 UTC
Sent 5 May 2026, 4:19:40 UTC
Report deadline 10 May 2026, 4:19:40 UTC
Received 7 May 2026, 16:11:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617738
Run time 7 hours 14 min 29 sec
CPU time 7 hours 6 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,213.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 5.04 GB
Peak swap size 6.59 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:24:30 (13236): wrapper (7.9.26016): starting
23:24:30 (13236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
23:24:32 (13236): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:24:32 (13236): 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\12\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\12\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
06:37:30 (13236): C:/Windows/system32/cmd.exe exited; CPU time 25569.078125
06:37:30 (13236): 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: 330573239 bytes.
Dumping objects ->
{3835252} normal block at 0x00000216301ECCB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000216301ED180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000216301ED810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x000002162E544F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002162E544DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x0000021630236FE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000002163024F2C0, 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) : {3835163} normal block at 0x000002162E53DD80, 8 bytes long.
 Data: <  &#246;/    > 00 00 F6 2F 16 02 00 00 
{3834556} normal block at 0x000002163024F4D0, 102 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 0x000002162E53D2E0, 8 bytes long.
 Data: <&#208;J,0    > D0 4A 2C 30 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002162E5415C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002162E52ED70, 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 0x000002162E546110, 16 bytes long.
 Data: <&#248;iT.            > F8 69 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002162E545EE0, 16 bytes long.
 Data: <&#208;iT.            > D0 69 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002162E53F850, 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 0x000002162E546660, 16 bytes long.
 Data: <&#168;iT.            > A8 69 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002162E546340, 16 bytes long.
 Data: < iT.            > 80 69 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002162E546610, 16 bytes long.
 Data: <XiT.            > 58 69 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002162E545CB0, 16 bytes long.
 Data: <0iT.            > 30 69 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002162E545120, 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 0x000002162E5462F0, 16 bytes long.
 Data: <H S.            > 48 00 53 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002162E53FF70, 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 0x000002162E5457B0, 16 bytes long.
 Data: <  S.            > 20 00 53 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002162E545990, 16 bytes long.
 Data: <&#248;&#255;R.            > F8 FF 52 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002162E5459E0, 16 bytes long.
 Data: <&#208;&#255;R.            > D0 FF 52 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002162E545760, 16 bytes long.
 Data: <&#168;&#255;R.            > A8 FF 52 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002162E546020, 16 bytes long.
 Data: < &#255;R.            > 80 FF 52 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002162E5460C0, 16 bytes long.
 Data: <X&#255;R.            > 58 FF 52 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002162E53F910, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{279} normal block at 0x000002162E5458A0, 16 bytes long.
 Data: <0&#255;R.            > 30 FF 52 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002162E52FF30, 320 bytes long.
 Data: <&#160;XT.     &#249;S.    > A0 58 54 2E 16 02 00 00 10 F9 53 2E 16 02 00 00 
{277} normal block at 0x000002162E545710, 16 bytes long.
 Data: < iT.            > 10 69 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002162E546480, 16 bytes long.
 Data: <&#232;hT.            > E8 68 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002162E53F6D0, 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 0x000002162E546390, 16 bytes long.
 Data: <&#192;hT.            > C0 68 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002162E53FB50, 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 0x000002162E5462A0, 16 bytes long.
 Data: < hT.            > 08 68 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002162E545AD0, 16 bytes long.
 Data: <&#224;gT.            > E0 67 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002162E545DA0, 16 bytes long.
 Data: <&#184;gT.            > B8 67 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002162E546570, 16 bytes long.
 Data: < gT.            > 90 67 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002162E545850, 16 bytes long.
 Data: <hgT.            > 68 67 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002162E545C10, 16 bytes long.
 Data: <@gT.            > 40 67 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002162E545D50, 16 bytes long.
 Data: <&#176;PT.            > B0 50 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002162E5450B0, 40 bytes long.
 Data: <P]T.    &#224;o#0    > 50 5D 54 2E 16 02 00 00 E0 6F 23 30 16 02 00 00 
{263} normal block at 0x000002162E546250, 16 bytes long.
 Data: < gT.            > 20 67 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002162E546200, 16 bytes long.
 Data: <&#248;fT.            > F8 66 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002162E53F430, 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 0x000002162E545D00, 16 bytes long.
 Data: <&#208;fT.            > D0 66 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002162E5466D0, 992 bytes long.
 Data: < ]T.    0&#244;S.    > 00 5D 54 2E 16 02 00 00 30 F4 53 2E 16 02 00 00 
{95} normal block at 0x000002162E53F670, 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 0x000002162E53D6A0, 16 bytes long.
 Data: <&#224;KT.            > E0 4B 54 2E 16 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002162E544BE0, 40 bytes long.
 Data: <&#160;&#214;S.    p&#246;S.    > A0 D6 53 2E 16 02 00 00 70 F6 53 2E 16 02 00 00 
{72} normal block at 0x000002162E53D650, 16 bytes long.
 Data: < &#234;&#190;&#177;&#246;           > 80 EA BE B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002162E53D290, 16 bytes long.
 Data: <@&#233;&#190;&#177;&#246;           > 40 E9 BE B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002162E53D920, 16 bytes long.
 Data: <&#248;W&#187;&#177;&#246;           > F8 57 BB B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002162E53DF10, 16 bytes long.
 Data: <&#216;W&#187;&#177;&#246;           > D8 57 BB B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002162E53E000, 16 bytes long.
 Data: <P &#187;&#177;&#246;           > 50 04 BB B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002162E53DB50, 16 bytes long.
 Data: <0 &#187;&#177;&#246;           > 30 04 BB B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002162E53E190, 16 bytes long.
 Data: <&#224; &#187;&#177;&#246;           > E0 02 BB B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002162E53DA60, 16 bytes long.
 Data: <  &#187;&#177;&#246;           > 10 04 BB B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002162E53D600, 16 bytes long.
 Data: <p &#187;&#177;&#246;           > 70 04 BB B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002162E53DA10, 16 bytes long.
 Data: < &#192;&#185;&#177;&#246;           > 18 C0 B9 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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