Task 38618307

Name hif2a_2_A28_A08_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND3262_0
Workunit 31569822
Created 18 Apr 2026, 11:44:04 UTC
Sent 18 Apr 2026, 11:44:06 UTC
Report deadline 23 Apr 2026, 11:44:06 UTC
Received 18 Apr 2026, 23:50:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652087
Run time 3 hours 40 min 20 sec
CPU time 3 hours 31 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,950.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.25 MB
Peak swap size 3.49 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:10:35 (3896): wrapper (7.9.26016): starting
21:10:35 (3896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
21:10:36 (3896): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:10:36 (3896): 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\3\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\3\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
00:49:55 (3896): C:/Windows/system32/cmd.exe exited; CPU time 12679.421875
00:49:55 (3896): 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: 169615895 bytes.
Dumping objects ->
{3835446} normal block at 0x000001D1125567A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x000001D112556500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001D1125562D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835413} normal block at 0x000001D112556810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835402} normal block at 0x000001D112556650, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835371} normal block at 0x000001D1141B6C70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x000001D1141CE6E0, 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) : {3835357} normal block at 0x000001D11254DD00, 8 bytes long.
 Data: <  Q &#209;   > 00 00 51 12 D1 01 00 00 
{3834642} normal block at 0x000001D1141CEBB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001D11254DB70, 8 bytes long.
 Data: <&#192;&#213;S &#209;   > C0 D5 53 12 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D112541270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D112542160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D112555080, 16 bytes long.
 Data: <8`U &#209;           > 38 60 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D1125551C0, 16 bytes long.
 Data: < `U &#209;           > 10 60 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D112550850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D112555670, 16 bytes long.
 Data: <&#232;_U &#209;           > E8 5F 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1125558A0, 16 bytes long.
 Data: <&#192;_U &#209;           > C0 5F 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D112555030, 16 bytes long.
 Data: < _U &#209;           > 98 5F 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D112554AE0, 16 bytes long.
 Data: <p_U &#209;           > 70 5F 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D1125563B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D112555170, 16 bytes long.
 Data: <&#248; T &#209;           > F8 05 54 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D112550D90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D112554F90, 16 bytes long.
 Data: <&#208; T &#209;           > D0 05 54 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1125555D0, 16 bytes long.
 Data: <&#168; T &#209;           > A8 05 54 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D112555580, 16 bytes long.
 Data: <  T &#209;           > 80 05 54 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D112554A90, 16 bytes long.
 Data: <X T &#209;           > 58 05 54 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D112554F40, 16 bytes long.
 Data: <0 T &#209;           > 30 05 54 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D112555210, 16 bytes long.
 Data: <  T &#209;           > 08 05 54 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D112550BB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D112555120, 16 bytes long.
 Data: <&#224; T &#209;           > E0 04 54 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D1125404E0, 320 bytes long.
 Data: < QU &#209;   &#176; U &#209;   > 20 51 55 12 D1 01 00 00 B0 0B 55 12 D1 01 00 00 
{272} normal block at 0x000001D1125550D0, 16 bytes long.
 Data: <P_U &#209;           > 50 5F 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D112554E00, 16 bytes long.
 Data: <(_U &#209;           > 28 5F 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D1125512D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D1125554E0, 16 bytes long.
 Data: < _U &#209;           > 00 5F 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D112551270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D1125549A0, 16 bytes long.
 Data: <H^U &#209;           > 48 5E 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D112555490, 16 bytes long.
 Data: < ^U &#209;           > 20 5E 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D1125552B0, 16 bytes long.
 Data: <&#248;]U &#209;           > F8 5D 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D112554B30, 16 bytes long.
 Data: <&#208;]U &#209;           > D0 5D 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D112554EA0, 16 bytes long.
 Data: <&#168;]U &#209;           > A8 5D 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D112554B80, 16 bytes long.
 Data: < ]U &#209;           > 80 5D 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D112554EF0, 16 bytes long.
 Data: < &#209;S &#209;           > 20 D1 53 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D11253D120, 40 bytes long.
 Data: <&#240;NU &#209;   pl  &#209;   > F0 4E 55 12 D1 01 00 00 70 6C 1B 14 D1 01 00 00 
{258} normal block at 0x000001D112554A40, 16 bytes long.
 Data: <`]U &#209;           > 60 5D 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D1125556C0, 16 bytes long.
 Data: <8]U &#209;           > 38 5D 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D112551150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D1125549F0, 16 bytes long.
 Data: < ]U &#209;           > 10 5D 55 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D112555D10, 992 bytes long.
 Data: <&#240;IU &#209;   P U &#209;   > F0 49 55 12 D1 01 00 00 50 11 55 12 D1 01 00 00 
{90} normal block at 0x000001D112550FD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D11254D8F0, 16 bytes long.
 Data: <0&#197;S &#209;           > 30 C5 53 12 D1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D11253C530, 40 bytes long.
 Data: <&#240;&#216;T &#209;   &#208; U &#209;   > F0 D8 54 12 D1 01 00 00 D0 0F 55 12 D1 01 00 00 
{67} normal block at 0x000001D11254D080, 16 bytes long.
 Data: < &#234;&#148; &#246;           > 80 EA 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D11254D2B0, 16 bytes long.
 Data: <@&#233;&#148; &#246;           > 40 E9 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D11254D710, 16 bytes long.
 Data: <&#248;W&#145; &#246;           > F8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D11254D440, 16 bytes long.
 Data: <&#216;W&#145; &#246;           > D8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D11254D620, 16 bytes long.
 Data: <P &#145; &#246;           > 50 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D11254D3A0, 16 bytes long.
 Data: <0 &#145; &#246;           > 30 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D11254DB20, 16 bytes long.
 Data: <&#224; &#145; &#246;           > E0 02 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D11254CFE0, 16 bytes long.
 Data: <  &#145; &#246;           > 10 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D11254D580, 16 bytes long.
 Data: <p &#145; &#246;           > 70 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D11254DA80, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 8F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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