Task 38614515

Name hif2a_2_A04_A40_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND2180_0
Workunit 31566878
Created 17 Apr 2026, 13:39:07 UTC
Sent 17 Apr 2026, 13:39:35 UTC
Report deadline 22 Apr 2026, 13:39:35 UTC
Received 17 Apr 2026, 19:19:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 5 hours 40 min 5 sec
CPU time 5 hours 53 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.45 MB
Peak swap size 24.70 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:40:38 (22612): wrapper (7.9.26016): starting
15:40:38 (22612): 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
15:40:39 (22612): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:40:39 (22612): 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\8\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\8\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
21:19:11 (22612): C:/Windows/system32/cmd.exe exited; CPU time 21218.234375
21:19:11 (22612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 400476129 bytes.
Dumping objects ->
{3835225} normal block at 0x0000028811972620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000028811972000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000028811971AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x00000288119724D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002880FB1D750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000028811858920, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002880FB90B20, 140 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) : {3835136} normal block at 0x000002880FB163A0, 8 bytes long.
 Data: <  &#165;     > 00 00 A5 0F 88 02 00 00 
{3834534} normal block at 0x000002880FB90F30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002880FB16210, 8 bytes long.
 Data: < &#148;&#183;     > 20 94 B7 0F 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002880FB1DCD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002880FB06BF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002880FB1F940, 16 bytes long.
 Data: <8 &#178;             > 38 05 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002880FB1F8F0, 16 bytes long.
 Data: <  &#178;             > 10 05 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002880FB19600, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002880FB1F030, 16 bytes long.
 Data: <&#232; &#178;             > E8 04 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002880FB1F7B0, 16 bytes long.
 Data: <&#192; &#178;             > C0 04 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002880FB1F760, 16 bytes long.
 Data: <  &#178;             > 98 04 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002880FB1FAD0, 16 bytes long.
 Data: <p &#178;             > 70 04 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002880FB1D910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002880FB1F8A0, 16 bytes long.
 Data: <&#232;&#236;&#177;             > E8 EC B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002880FB19E40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002880FB1F710, 16 bytes long.
 Data: <&#192;&#236;&#177;             > C0 EC B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002880FB1F210, 16 bytes long.
 Data: < &#236;&#177;             > 98 EC B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002880FB1F5D0, 16 bytes long.
 Data: <p&#236;&#177;             > 70 EC B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002880FB1FDA0, 16 bytes long.
 Data: <H&#236;&#177;             > 48 EC B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002880FB1FD00, 16 bytes long.
 Data: < &#236;&#177;             > 20 EC B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002880FB1EFE0, 16 bytes long.
 Data: <&#248;&#235;&#177;             > F8 EB B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002880FB19F60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002880FB1EF90, 16 bytes long.
 Data: <&#208;&#235;&#177;             > D0 EB B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002880FB1EBD0, 320 bytes long.
 Data: < &#239;&#177;     `&#159;&#177;     > 90 EF B1 0F 88 02 00 00 60 9F B1 0F 88 02 00 00 
{270} normal block at 0x000002880FB1F850, 16 bytes long.
 Data: <P &#178;             > 50 04 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002880FB1F800, 16 bytes long.
 Data: <( &#178;             > 28 04 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002880FB19780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002880FB1FCB0, 16 bytes long.
 Data: <  &#178;             > 00 04 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002880FB19B40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002880FB1EF40, 16 bytes long.
 Data: <H &#178;             > 48 03 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002880FB1EEF0, 16 bytes long.
 Data: <  &#178;             > 20 03 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002880FB1F3A0, 16 bytes long.
 Data: <&#248; &#178;             > F8 02 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002880FB1F350, 16 bytes long.
 Data: <&#208; &#178;             > D0 02 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002880FB1F490, 16 bytes long.
 Data: <&#168; &#178;             > A8 02 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002880FB1F580, 16 bytes long.
 Data: <  &#178;             > 80 02 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002880FB1F6C0, 16 bytes long.
 Data: < &#213;&#177;             > 90 D5 B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002880FB1D590, 40 bytes long.
 Data: <&#192;&#246;&#177;      &#137;&#133;     > C0 F6 B1 0F 88 02 00 00 20 89 85 11 88 02 00 00 
{256} normal block at 0x000002880FB1F620, 16 bytes long.
 Data: <` &#178;             > 60 02 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002880FB1EEA0, 16 bytes long.
 Data: <8 &#178;             > 38 02 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002880FB191E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002880FB1F530, 16 bytes long.
 Data: <  &#178;             > 10 02 B2 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002880FB20210, 992 bytes long.
 Data: <0&#245;&#177;     &#224;&#145;&#177;     > 30 F5 B1 0F 88 02 00 00 E0 91 B1 0F 88 02 00 00 
{88} normal block at 0x000002880FB19CC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002880FB16350, 16 bytes long.
 Data: <&#160;&#216;&#177;             > A0 D8 B1 0F 88 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002880FB1D8A0, 40 bytes long.
 Data: <Pc&#177;     &#192;&#156;&#177;     > 50 63 B1 0F 88 02 00 00 C0 9C B1 0F 88 02 00 00 
{65} normal block at 0x000002880FB16080, 16 bytes long.
 Data: < &#234;&#246;&#211;&#246;           > 80 EA F6 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002880FB161C0, 16 bytes long.
 Data: <@&#233;&#246;&#211;&#246;           > 40 E9 F6 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002880FB16120, 16 bytes long.
 Data: <&#248;W&#243;&#211;&#246;           > F8 57 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002880FB16300, 16 bytes long.
 Data: <&#216;W&#243;&#211;&#246;           > D8 57 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002880FB15EA0, 16 bytes long.
 Data: <P &#243;&#211;&#246;           > 50 04 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002880FB162B0, 16 bytes long.
 Data: <0 &#243;&#211;&#246;           > 30 04 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002880FB15AE0, 16 bytes long.
 Data: <&#224; &#243;&#211;&#246;           > E0 02 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002880FB15B30, 16 bytes long.
 Data: <  &#243;&#211;&#246;           > 10 04 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002880FB16170, 16 bytes long.
 Data: <p &#243;&#211;&#246;           > 70 04 F3 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002880FB16760, 16 bytes long.
 Data: < &#192;&#241;&#211;&#246;           > 18 C0 F1 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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