Task 38609989

Name hif2a_A28_A22_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND4338_1
Workunit 31562957
Created 15 Apr 2026, 5:14:40 UTC
Sent 15 Apr 2026, 5:14:42 UTC
Report deadline 20 Apr 2026, 5:14:42 UTC
Received 15 Apr 2026, 10:50:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506008
Run time 5 hours 5 min 49 sec
CPU time 3 hours 48 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,572.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 404.64 MB
Peak swap size 2.64 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:38:10 (39896): wrapper (7.9.26016): starting
06:38:10 (39896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
06:38:12 (39896): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:38:12 (39896): 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
11:39:11 (39896): C:/Windows/system32/cmd.exe exited; CPU time 13729.703125
11:39:11 (39896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 304696624 bytes.
Dumping objects ->
{3835257} normal block at 0x0000023CDB2FCBA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000023CDB2FC580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000023CDB2FC7B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x0000023CDB2FBFD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000023CDB2FC0B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x0000023CD983DC50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000023CDB4166E0, 85 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) : {3835168} normal block at 0x0000023CD983C320, 8 bytes long.
 Data: <   &#219;<   > 00 00 13 DB 3C 02 00 00 
{3834547} normal block at 0x0000023CDB416780, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000023CD983C2D0, 8 bytes long.
 Data: < &#198;&#130;&#217;<   > 10 C6 82 D9 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000023CD9830300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023CD9827C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000023CD98456D0, 16 bytes long.
 Data: <8b&#132;&#217;<           > 38 62 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023CD9845C70, 16 bytes long.
 Data: < b&#132;&#217;<           > 10 62 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023CD98405E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000023CD9845AE0, 16 bytes long.
 Data: <&#232;a&#132;&#217;<           > E8 61 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023CD98454A0, 16 bytes long.
 Data: <&#192;a&#132;&#217;<           > C0 61 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023CD9845450, 16 bytes long.
 Data: < a&#132;&#217;<           > 98 61 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023CD9845CC0, 16 bytes long.
 Data: <pa&#132;&#217;<           > 70 61 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023CD983FD10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000023CD9845B30, 16 bytes long.
 Data: <&#184;&#181;&#130;&#217;<           > B8 B5 82 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023CD9840640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000023CD9845680, 16 bytes long.
 Data: < &#181;&#130;&#217;<           > 90 B5 82 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023CD9845400, 16 bytes long.
 Data: <h&#181;&#130;&#217;<           > 68 B5 82 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023CD98454F0, 16 bytes long.
 Data: <@&#181;&#130;&#217;<           > 40 B5 82 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023CD9845EA0, 16 bytes long.
 Data: < &#181;&#130;&#217;<           > 18 B5 82 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023CD9845630, 16 bytes long.
 Data: <&#240;&#180;&#130;&#217;<           > F0 B4 82 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023CD9845BD0, 16 bytes long.
 Data: <&#200;&#180;&#130;&#217;<           > C8 B4 82 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023CD98407C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000023CD9845720, 16 bytes long.
 Data: <&#160;&#180;&#130;&#217;<           > A0 B4 82 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023CD982B4A0, 320 bytes long.
 Data: < W&#132;&#217;<   &#192; &#132;&#217;<   > 20 57 84 D9 3C 02 00 00 C0 07 84 D9 3C 02 00 00 
{267} normal block at 0x0000023CD98453B0, 16 bytes long.
 Data: <Pa&#132;&#217;<           > 50 61 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023CD9845360, 16 bytes long.
 Data: <(a&#132;&#217;<           > 28 61 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023CD9841180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000023CD9845270, 16 bytes long.
 Data: < a&#132;&#217;<           > 00 61 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023CD98408E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000023CD9845220, 16 bytes long.
 Data: <H`&#132;&#217;<           > 48 60 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023CD9845040, 16 bytes long.
 Data: < `&#132;&#217;<           > 20 60 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023CD98452C0, 16 bytes long.
 Data: <&#248;_&#132;&#217;<           > F8 5F 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023CD98457C0, 16 bytes long.
 Data: <&#208;_&#132;&#217;<           > D0 5F 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023CD9845A40, 16 bytes long.
 Data: <&#168;_&#132;&#217;<           > A8 5F 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023CD9845590, 16 bytes long.
 Data: < _&#132;&#217;<           > 80 5F 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023CD9845770, 16 bytes long.
 Data: <&#208;&#254;&#131;&#217;<           > D0 FE 83 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023CD983FED0, 40 bytes long.
 Data: <pW&#132;&#217;<   P&#220;&#131;&#217;<   > 70 57 84 D9 3C 02 00 00 50 DC 83 D9 3C 02 00 00 
{253} normal block at 0x0000023CD98451D0, 16 bytes long.
 Data: <`_&#132;&#217;<           > 60 5F 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023CD98455E0, 16 bytes long.
 Data: <8_&#132;&#217;<           > 38 5F 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023CD9840820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000023CD9845180, 16 bytes long.
 Data: < _&#132;&#217;<           > 10 5F 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000023CD9845F10, 992 bytes long.
 Data: < Q&#132;&#217;<     &#132;&#217;<   > 80 51 84 D9 3C 02 00 00 20 08 84 D9 3C 02 00 00 
{85} normal block at 0x0000023CD9841120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000023CD983B920, 16 bytes long.
 Data: <  &#132;&#217;<           > 90 00 84 D9 3C 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000023CD9840090, 40 bytes long.
 Data: < &#185;&#131;&#217;<     &#132;&#217;<   > 20 B9 83 D9 3C 02 00 00 20 11 84 D9 3C 02 00 00 
{62} normal block at 0x0000023CD983C050, 16 bytes long.
 Data: < &#234;&#247;&#165;&#247;           > 80 EA F7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023CD983C4B0, 16 bytes long.
 Data: <@&#233;&#247;&#165;&#247;           > 40 E9 F7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023CD983C1E0, 16 bytes long.
 Data: <&#248;W&#244;&#165;&#247;           > F8 57 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023CD983C550, 16 bytes long.
 Data: <&#216;W&#244;&#165;&#247;           > D8 57 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023CD983BCE0, 16 bytes long.
 Data: <P &#244;&#165;&#247;           > 50 04 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023CD983B830, 16 bytes long.
 Data: <0 &#244;&#165;&#247;           > 30 04 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023CD983C0F0, 16 bytes long.
 Data: <&#224; &#244;&#165;&#247;           > E0 02 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023CD983BF60, 16 bytes long.
 Data: <  &#244;&#165;&#247;           > 10 04 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000023CD983B740, 16 bytes long.
 Data: <p &#244;&#165;&#247;           > 70 04 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000023CD983C190, 16 bytes long.
 Data: < &#192;&#242;&#165;&#247;           > 18 C0 F2 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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