Task 38616841

Name hif2a_2_A28_A04_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND9607_1
Workunit 31568603
Created 17 Apr 2026, 23:29:18 UTC
Sent 17 Apr 2026, 23:29:25 UTC
Report deadline 22 Apr 2026, 23:29:25 UTC
Received 18 Apr 2026, 6:18:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630340
Run time 2 hours 41 min 31 sec
CPU time 2 hours 38 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.29 MB
Peak swap size 6.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:37:16 (24208): wrapper (7.9.26016): starting
05:37:16 (24208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
05:37:17 (24208): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:37:17 (24208): 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\1\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\1\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
08:18:04 (24208): C:/Windows/system32/cmd.exe exited; CPU time 9506.234375
08:18:04 (24208): 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: 182301669 bytes.
Dumping objects ->
{3835286} normal block at 0x0000015B7E654850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000015B7E6547E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000015B7E654930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835253} normal block at 0x0000015B7E654770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x0000015B7E654CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835211} normal block at 0x0000015B7EF69900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000015B7EF7DF90, 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) : {3835197} normal block at 0x0000015B7E64DA30, 8 bytes long.
 Data: <  &#177;~[   > 00 00 B1 7E 5B 01 00 00 
{3834570} normal block at 0x0000015B7EF7E040, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000015B7E64D030, 8 bytes long.
 Data: <`&#213;c~[   > 60 D5 63 7E 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000015B7E6421B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015B7E640030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000015B7E6557B0, 16 bytes long.
 Data: <&#168;de~[           > A8 64 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015B7E656070, 16 bytes long.
 Data: < de~[           > 80 64 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015B7E650B70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000015B7E656020, 16 bytes long.
 Data: <Xde~[           > 58 64 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015B7E655350, 16 bytes long.
 Data: <0de~[           > 30 64 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015B7E6551C0, 16 bytes long.
 Data: < de~[           > 08 64 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015B7E655260, 16 bytes long.
 Data: <&#224;ce~[           > E0 63 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015B7E654700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000015B7E655DA0, 16 bytes long.
 Data: <&#200;&#226;c~[           > C8 E2 63 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015B7E651170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000015B7E655C60, 16 bytes long.
 Data: <&#160;&#226;c~[           > A0 E2 63 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015B7E655620, 16 bytes long.
 Data: <x&#226;c~[           > 78 E2 63 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015B7E655FD0, 16 bytes long.
 Data: <P&#226;c~[           > 50 E2 63 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015B7E655CB0, 16 bytes long.
 Data: <(&#226;c~[           > 28 E2 63 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015B7E655D50, 16 bytes long.
 Data: < &#226;c~[           > 00 E2 63 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015B7E655E90, 16 bytes long.
 Data: <&#216;&#225;c~[           > D8 E1 63 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015B7E650CF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000015B7E655EE0, 16 bytes long.
 Data: <&#176;&#225;c~[           > B0 E1 63 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015B7E63E1B0, 320 bytes long.
 Data: <&#224;^e~[   &#240; e~[   > E0 5E 65 7E 5B 01 00 00 F0 0C 65 7E 5B 01 00 00 
{273} normal block at 0x0000015B7E655760, 16 bytes long.
 Data: <&#192;ce~[           > C0 63 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015B7E655E40, 16 bytes long.
 Data: < ce~[           > 98 63 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015B7E650AB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000015B7E6555D0, 16 bytes long.
 Data: <pce~[           > 70 63 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015B7E650E10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000015B7E655D00, 16 bytes long.
 Data: <&#184;be~[           > B8 62 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015B7E655F30, 16 bytes long.
 Data: < be~[           > 90 62 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015B7E655A80, 16 bytes long.
 Data: <hbe~[           > 68 62 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015B7E655490, 16 bytes long.
 Data: <@be~[           > 40 62 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015B7E655A30, 16 bytes long.
 Data: < be~[           > 18 62 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015B7E655710, 16 bytes long.
 Data: <&#240;ae~[           > F0 61 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015B7E655670, 16 bytes long.
 Data: <&#176;Ee~[           > B0 45 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015B7E6545B0, 40 bytes long.
 Data: <pVe~[     &#246;~[   > 70 56 65 7E 5B 01 00 00 00 99 F6 7E 5B 01 00 00 
{259} normal block at 0x0000015B7E6558A0, 16 bytes long.
 Data: <&#208;ae~[           > D0 61 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015B7E655940, 16 bytes long.
 Data: <&#168;ae~[           > A8 61 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015B7E651410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000015B7E655580, 16 bytes long.
 Data: < ae~[           > 80 61 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015B7E656180, 992 bytes long.
 Data: < Ue~[     e~[   > 80 55 65 7E 5B 01 00 00 10 14 65 7E 5B 01 00 00 
{91} normal block at 0x0000015B7E650F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000015B7E64D3F0, 16 bytes long.
 Data: <&#176; e~[           > B0 05 65 7E 5B 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000015B7E6505B0, 40 bytes long.
 Data: <&#240;&#211;d~[     e~[   > F0 D3 64 7E 5B 01 00 00 90 0F 65 7E 5B 01 00 00 
{68} normal block at 0x0000015B7E64D2B0, 16 bytes long.
 Data: < &#234;J5&#246;           > 80 EA 4A 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015B7E64D9E0, 16 bytes long.
 Data: <@&#233;J5&#246;           > 40 E9 4A 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015B7E64D670, 16 bytes long.
 Data: <&#248;WG5&#246;           > F8 57 47 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015B7E64DD00, 16 bytes long.
 Data: <&#216;WG5&#246;           > D8 57 47 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015B7E64D8F0, 16 bytes long.
 Data: <P G5&#246;           > 50 04 47 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015B7E64DC60, 16 bytes long.
 Data: <0 G5&#246;           > 30 04 47 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015B7E64DCB0, 16 bytes long.
 Data: <&#224; G5&#246;           > E0 02 47 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015B7E64DBC0, 16 bytes long.
 Data: <  G5&#246;           > 10 04 47 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015B7E64CFE0, 16 bytes long.
 Data: <p G5&#246;           > 70 04 47 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015B7E64CEA0, 16 bytes long.
 Data: < &#192;E5&#246;           > 18 C0 45 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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