Task 38626065

Name hif2a_2_A12_A23_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND8297_0
Workunit 31576173
Created 24 Apr 2026, 8:54:22 UTC
Sent 24 Apr 2026, 8:54:28 UTC
Report deadline 29 Apr 2026, 8:54:28 UTC
Received 24 Apr 2026, 20:21:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 4 hours 41 min 55 sec
CPU time 4 hours 41 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.54 MB
Peak swap size 6.61 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:16:36 (4348): wrapper (7.9.26016): starting
08:16:36 (4348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
08:16:38 (4348): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:16:38 (4348): 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\0\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\0\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
13:20:28 (4348): C:/Windows/system32/cmd.exe exited; CPU time 16915.375000
13:20:28 (4348): 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: 216951287 bytes.
Dumping objects ->
{3835310} normal block at 0x000002B47A69CAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000002B478A34D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000002B478A34C50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000002B478A348D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002B478A34860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000002B47A6E5FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002B47A6FF9B0, 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) : {3835221} normal block at 0x000002B478A2D110, 8 bytes long.
 Data: <  &#255;x&#180;   > 00 00 FF 78 B4 02 00 00 
{3834573} normal block at 0x000002B47A6FEF60, 102 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 0x000002B478A2D340, 8 bytes long.
 Data: <&#192;&#217;&#168;x&#180;   > C0 D9 A8 78 B4 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B478A20E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B478A21890, 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 0x000002B478A35320, 16 bytes long.
 Data: < f&#163;x&#180;           > 08 66 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B478A35DC0, 16 bytes long.
 Data: <&#224;e&#163;x&#180;           > E0 65 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B478A30970, 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 0x000002B478A35A00, 16 bytes long.
 Data: <&#184;e&#163;x&#180;           > B8 65 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B478A35870, 16 bytes long.
 Data: < e&#163;x&#180;           > 90 65 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B478A35FA0, 16 bytes long.
 Data: <he&#163;x&#180;           > 68 65 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B478A357D0, 16 bytes long.
 Data: <@e&#163;x&#180;           > 40 65 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B478A34A90, 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 0x000002B478A361D0, 16 bytes long.
 Data: <&#184;&#237;&#161;x&#180;           > B8 ED A1 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B478A30910, 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 0x000002B478A36270, 16 bytes long.
 Data: < &#237;&#161;x&#180;           > 90 ED A1 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B478A354B0, 16 bytes long.
 Data: <h&#237;&#161;x&#180;           > 68 ED A1 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B478A35E60, 16 bytes long.
 Data: <@&#237;&#161;x&#180;           > 40 ED A1 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B478A35C30, 16 bytes long.
 Data: < &#237;&#161;x&#180;           > 18 ED A1 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B478A359B0, 16 bytes long.
 Data: <&#240;&#236;&#161;x&#180;           > F0 EC A1 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B478A35B40, 16 bytes long.
 Data: <&#200;&#236;&#161;x&#180;           > C8 EC A1 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B478A30A90, 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 0x000002B478A35500, 16 bytes long.
 Data: <&#160;&#236;&#161;x&#180;           > A0 EC A1 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B478A1ECA0, 320 bytes long.
 Data: < U&#163;x&#180;     &#163;x&#180;   > 00 55 A3 78 B4 02 00 00 90 0A A3 78 B4 02 00 00 
{275} normal block at 0x000002B478A35370, 16 bytes long.
 Data: < e&#163;x&#180;           > 20 65 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B478A35960, 16 bytes long.
 Data: <&#248;d&#163;x&#180;           > F8 64 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B478A31210, 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 0x000002B478A358C0, 16 bytes long.
 Data: <&#208;d&#163;x&#180;           > D0 64 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B478A31510, 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 0x000002B478A35D20, 16 bytes long.
 Data: < d&#163;x&#180;           > 18 64 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B478A35EB0, 16 bytes long.
 Data: <&#240;c&#163;x&#180;           > F0 63 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B478A35780, 16 bytes long.
 Data: <&#200;c&#163;x&#180;           > C8 63 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B478A35AA0, 16 bytes long.
 Data: <&#160;c&#163;x&#180;           > A0 63 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B478A35CD0, 16 bytes long.
 Data: <xc&#163;x&#180;           > 78 63 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B478A36130, 16 bytes long.
 Data: <Pc&#163;x&#180;           > 50 63 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B478A35460, 16 bytes long.
 Data: < G&#163;x&#180;           > 80 47 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B478A34780, 40 bytes long.
 Data: <`T&#163;x&#180;   &#192;_nz&#180;   > 60 54 A3 78 B4 02 00 00 C0 5F 6E 7A B4 02 00 00 
{261} normal block at 0x000002B478A35FF0, 16 bytes long.
 Data: <0c&#163;x&#180;           > 30 63 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B478A35820, 16 bytes long.
 Data: < c&#163;x&#180;           > 08 63 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B478A30B50, 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 0x000002B478A35550, 16 bytes long.
 Data: <&#224;b&#163;x&#180;           > E0 62 A3 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B478A362E0, 992 bytes long.
 Data: <PU&#163;x&#180;   P &#163;x&#180;   > 50 55 A3 78 B4 02 00 00 50 0B A3 78 B4 02 00 00 
{93} normal block at 0x000002B478A30F70, 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 0x000002B478A2CF80, 16 bytes long.
 Data: <&#160; &#162;x&#180;           > A0 02 A2 78 B4 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002B478A202A0, 40 bytes long.
 Data: < &#207;&#162;x&#180;   p &#163;x&#180;   > 80 CF A2 78 B4 02 00 00 70 0F A3 78 B4 02 00 00 
{70} normal block at 0x000002B478A2DB10, 16 bytes long.
 Data: < &#234;B&#211;&#247;           > 80 EA 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B478A2D430, 16 bytes long.
 Data: <@&#233;B&#211;&#247;           > 40 E9 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B478A2D7A0, 16 bytes long.
 Data: <&#248;W?&#211;&#247;           > F8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B478A2D200, 16 bytes long.
 Data: <&#216;W?&#211;&#247;           > D8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B478A2D5C0, 16 bytes long.
 Data: <P ?&#211;&#247;           > 50 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B478A2D2F0, 16 bytes long.
 Data: <0 ?&#211;&#247;           > 30 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B478A2D6B0, 16 bytes long.
 Data: <&#224; ?&#211;&#247;           > E0 02 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B478A2D610, 16 bytes long.
 Data: <  ?&#211;&#247;           > 10 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B478A2DAC0, 16 bytes long.
 Data: <p ?&#211;&#247;           > 70 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B478A2D0C0, 16 bytes long.
 Data: < &#192;=&#211;&#247;           > 18 C0 3D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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