Task 38620408

Name hif2a_2_A04_A40_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND2180_0
Workunit 31571598
Created 19 Apr 2026, 8:19:20 UTC
Sent 19 Apr 2026, 8:19:33 UTC
Report deadline 24 Apr 2026, 8:19:33 UTC
Received 20 Apr 2026, 8:51:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652087
Run time 3 hours 43 min 12 sec
CPU time 3 hours 33 min 35 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 444.43 MB
Peak swap size 3.49 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:22:52 (8064): wrapper (7.9.26016): starting
12:22:52 (8064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A40_0.pdb
QB_A04_A40_0.xml
QB_A04_A40.inpcrd
QB_A04_A40_input.yaml
QB_A04_A40.pdb
QB_A04_A40.prmtop
QB_A04_A40_sys.xml
run.bat
run.sh
12:22:53 (8064): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:22:53 (8064): 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
16:05:05 (8064): C:/Windows/system32/cmd.exe exited; CPU time 12815.281250
16:05:05 (8064): 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: 170730781 bytes.
Dumping objects ->
{3835446} normal block at 0x00000184A63464A0, 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 0x00000184A6346510, 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 0x00000184A63467B0, 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 0x00000184A63465F0, 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 0x00000184A6346740, 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 0x00000184A7EE6DF0, 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 0x00000184A7EFE6E0, 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 0x00000184A633D540, 8 bytes long.
 Data: <  &#212;&#167;&#132;   > 00 00 D4 A7 84 01 00 00 
{3834642} normal block at 0x00000184A7EFE9A0, 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 0x00000184A633D040, 8 bytes long.
 Data: <&#192;&#213;2&#166;&#132;   > C0 D5 32 A6 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000184A6330C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000184A6331990, 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 0x00000184A63457C0, 16 bytes long.
 Data: <H`4&#166;&#132;           > 48 60 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000184A6344A00, 16 bytes long.
 Data: < `4&#166;&#132;           > 20 60 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000184A6340BC0, 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 0x00000184A6344E10, 16 bytes long.
 Data: <&#248;_4&#166;&#132;           > F8 5F 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000184A6345770, 16 bytes long.
 Data: <&#208;_4&#166;&#132;           > D0 5F 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000184A6345720, 16 bytes long.
 Data: <&#168;_4&#166;&#132;           > A8 5F 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000184A63456D0, 16 bytes long.
 Data: < _4&#166;&#132;           > 80 5F 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000184A6346580, 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 0x00000184A63454A0, 16 bytes long.
 Data: <  3&#166;&#132;           > 08 06 33 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000184A6340F80, 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 0x00000184A6344960, 16 bytes long.
 Data: <&#224; 3&#166;&#132;           > E0 05 33 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000184A6345680, 16 bytes long.
 Data: <&#184; 3&#166;&#132;           > B8 05 33 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000184A6345450, 16 bytes long.
 Data: <  3&#166;&#132;           > 90 05 33 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000184A6345040, 16 bytes long.
 Data: <h 3&#166;&#132;           > 68 05 33 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000184A6345590, 16 bytes long.
 Data: <@ 3&#166;&#132;           > 40 05 33 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000184A6345400, 16 bytes long.
 Data: <  3&#166;&#132;           > 18 05 33 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000184A6340B60, 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 0x00000184A63453B0, 16 bytes long.
 Data: <&#240; 3&#166;&#132;           > F0 04 33 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000184A63304F0, 320 bytes long.
 Data: <&#176;S4&#166;&#132;   ` 4&#166;&#132;   > B0 53 34 A6 84 01 00 00 60 0B 34 A6 84 01 00 00 
{272} normal block at 0x00000184A6345220, 16 bytes long.
 Data: <`_4&#166;&#132;           > 60 5F 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000184A6345270, 16 bytes long.
 Data: <8_4&#166;&#132;           > 38 5F 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000184A6340F20, 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 0x00000184A6344D70, 16 bytes long.
 Data: < _4&#166;&#132;           > 10 5F 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000184A6341040, 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 0x00000184A6345180, 16 bytes long.
 Data: <X^4&#166;&#132;           > 58 5E 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000184A6345360, 16 bytes long.
 Data: <0^4&#166;&#132;           > 30 5E 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000184A6344FF0, 16 bytes long.
 Data: < ^4&#166;&#132;           > 08 5E 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000184A6345540, 16 bytes long.
 Data: <&#224;]4&#166;&#132;           > E0 5D 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000184A63452C0, 16 bytes long.
 Data: <&#184;]4&#166;&#132;           > B8 5D 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000184A6344D20, 16 bytes long.
 Data: < ]4&#166;&#132;           > 90 5D 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000184A63450E0, 16 bytes long.
 Data: < &#209;2&#166;&#132;           > 20 D1 32 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000184A632D120, 40 bytes long.
 Data: <&#224;P4&#166;&#132;   &#240;m&#238;&#167;&#132;   > E0 50 34 A6 84 01 00 00 F0 6D EE A7 84 01 00 00 
{258} normal block at 0x00000184A6345130, 16 bytes long.
 Data: <p]4&#166;&#132;           > 70 5D 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000184A6344AF0, 16 bytes long.
 Data: <H]4&#166;&#132;           > 48 5D 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000184A6340980, 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 0x00000184A63449B0, 16 bytes long.
 Data: < ]4&#166;&#132;           > 20 5D 34 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000184A6345D20, 992 bytes long.
 Data: <&#176;I4&#166;&#132;    	4&#166;&#132;   > B0 49 34 A6 84 01 00 00 80 09 34 A6 84 01 00 00 
{90} normal block at 0x00000184A6340EC0, 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 0x00000184A633CFF0, 16 bytes long.
 Data: <0&#197;2&#166;&#132;           > 30 C5 32 A6 84 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000184A632C530, 40 bytes long.
 Data: <&#240;&#207;3&#166;&#132;   &#192; 4&#166;&#132;   > F0 CF 33 A6 84 01 00 00 C0 0E 34 A6 84 01 00 00 
{67} normal block at 0x00000184A633DB80, 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 0x00000184A633D590, 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 0x00000184A633D860, 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 0x00000184A633D4F0, 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 0x00000184A633D4A0, 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 0x00000184A633D130, 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 0x00000184A633D630, 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 0x00000184A633D0E0, 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 0x00000184A633DB30, 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 0x00000184A633DE00, 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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