Task 38622811

Name hif2a_2_A27_A19_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND2266_0
Workunit 31573519
Created 20 Apr 2026, 23:43:20 UTC
Sent 20 Apr 2026, 23:43:29 UTC
Report deadline 25 Apr 2026, 23:43:29 UTC
Received 21 Apr 2026, 12:22:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 579022
Run time 12 hours 38 min 11 sec
CPU time 12 hours 38 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,394.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 444.78 MB
Peak swap size 7.90 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:44:36 (20104): wrapper (7.9.26016): starting
19:44:36 (20104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A19_0.pdb
QB_A27_A19_0.xml
QB_A27_A19.inpcrd
QB_A27_A19_input.yaml
QB_A27_A19.pdb
QB_A27_A19.prmtop
QB_A27_A19_sys.xml
run.bat
run.sh
19:44:37 (20104): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:44:37 (20104): 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\6\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\6\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
08:22:09 (20104): C:/Windows/system32/cmd.exe exited; CPU time 45481.203125
08:22:09 (20104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 730096087 bytes.
Dumping objects ->
{3835480} normal block at 0x000002920A6150A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000002920A6157A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835458} normal block at 0x000002920A615730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835447} normal block at 0x000002920A6156C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835436} normal block at 0x000002920A615570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835405} normal block at 0x000002920C4094B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x000002920A610DC0, 200 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) : {3835391} normal block at 0x000002920A60EF80, 8 bytes long.
 Data: <  &#198; &#146;   > 00 00 C6 0A 92 02 00 00 
{3834674} normal block at 0x000002920A611530, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002920A60ED50, 8 bytes long.
 Data: <pC9 &#146;   > 70 43 39 0C 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002920A607180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002920A606330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002920A61AD00, 16 bytes long.
 Data: < &#181;a &#146;           > 98 B5 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002920A61A3F0, 16 bytes long.
 Data: <p&#181;a &#146;           > 70 B5 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002920A615AB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002920A61B200, 16 bytes long.
 Data: <H&#181;a &#146;           > 48 B5 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002920A61ABC0, 16 bytes long.
 Data: < &#181;a &#146;           > 20 B5 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002920A61AB20, 16 bytes long.
 Data: <&#248;&#180;a &#146;           > F8 B4 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002920A61B070, 16 bytes long.
 Data: <&#208;&#180;a &#146;           > D0 B4 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002920A615260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002920A61AB70, 16 bytes long.
 Data: <&#168;&#234;_ &#146;           > A8 EA 5F 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002920A6162F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002920A61B020, 16 bytes long.
 Data: < &#234;_ &#146;           > 80 EA 5F 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002920A61AFD0, 16 bytes long.
 Data: <X&#234;_ &#146;           > 58 EA 5F 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002920A61A5D0, 16 bytes long.
 Data: <0&#234;_ &#146;           > 30 EA 5F 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002920A61A580, 16 bytes long.
 Data: < &#234;_ &#146;           > 08 EA 5F 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002920A61ADF0, 16 bytes long.
 Data: <&#224;&#233;_ &#146;           > E0 E9 5F 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002920A61A530, 16 bytes long.
 Data: <&#184;&#233;_ &#146;           > B8 E9 5F 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002920A615ED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002920A61AA80, 16 bytes long.
 Data: < &#233;_ &#146;           > 90 E9 5F 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002920A5FE990, 320 bytes long.
 Data: < &#170;a &#146;   &#208;^a &#146;   > 80 AA 61 0A 92 02 00 00 D0 5E 61 0A 92 02 00 00 
{275} normal block at 0x000002920A61B160, 16 bytes long.
 Data: <&#176;&#180;a &#146;           > B0 B4 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002920A61ADA0, 16 bytes long.
 Data: < &#180;a &#146;           > 88 B4 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002920A615B10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002920A61A990, 16 bytes long.
 Data: <`&#180;a &#146;           > 60 B4 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002920A615E10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002920A61A2B0, 16 bytes long.
 Data: <&#168;&#179;a &#146;           > A8 B3 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002920A61AF30, 16 bytes long.
 Data: < &#179;a &#146;           > 80 B3 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002920A61AF80, 16 bytes long.
 Data: <X&#179;a &#146;           > 58 B3 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002920A61AA30, 16 bytes long.
 Data: <0&#179;a &#146;           > 30 B3 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002920A61A9E0, 16 bytes long.
 Data: < &#179;a &#146;           > 08 B3 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002920A61AE40, 16 bytes long.
 Data: <&#224;&#178;a &#146;           > E0 B2 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002920A61AC10, 16 bytes long.
 Data: <PVa &#146;           > 50 56 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002920A615650, 40 bytes long.
 Data: < &#172;a &#146;   &#176;&#148;@ &#146;   > 10 AC 61 0A 92 02 00 00 B0 94 40 0C 92 02 00 00 
{261} normal block at 0x000002920A61A8F0, 16 bytes long.
 Data: <&#192;&#178;a &#146;           > C0 B2 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002920A61A760, 16 bytes long.
 Data: < &#178;a &#146;           > 98 B2 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002920A616530, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002920A61B1B0, 16 bytes long.
 Data: <p&#178;a &#146;           > 70 B2 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002920A61B270, 992 bytes long.
 Data: <&#176;&#177;a &#146;   0ea &#146;   > B0 B1 61 0A 92 02 00 00 30 65 61 0A 92 02 00 00 
{93} normal block at 0x000002920A616470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002920A60F200, 16 bytes long.
 Data: < Qa &#146;           > 10 51 61 0A 92 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002920A615110, 40 bytes long.
 Data: < &#242;` &#146;   pda &#146;   > 00 F2 60 0A 92 02 00 00 70 64 61 0A 92 02 00 00 
{70} normal block at 0x000002920A60ED00, 16 bytes long.
 Data: < &#234;}&#196;&#247;           > 80 EA 7D C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002920A60EC60, 16 bytes long.
 Data: <@&#233;}&#196;&#247;           > 40 E9 7D C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002920A60EEE0, 16 bytes long.
 Data: <&#248;Wz&#196;&#247;           > F8 57 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002920A60E8F0, 16 bytes long.
 Data: <&#216;Wz&#196;&#247;           > D8 57 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002920A60E710, 16 bytes long.
 Data: <P z&#196;&#247;           > 50 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002920A60EDF0, 16 bytes long.
 Data: <0 z&#196;&#247;           > 30 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002920A60F1B0, 16 bytes long.
 Data: <&#224; z&#196;&#247;           > E0 02 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002920A60E440, 16 bytes long.
 Data: <  z&#196;&#247;           > 10 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002920A60E990, 16 bytes long.
 Data: <p z&#196;&#247;           > 70 04 7A C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002920A60F160, 16 bytes long.
 Data: < &#192;x&#196;&#247;           > 18 C0 78 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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