Task 38582483

Name HIF2A_A16_A02_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND6617_0
Workunit 31546791
Created 13 Dec 2025, 5:53:55 UTC
Sent 13 Dec 2025, 5:54:00 UTC
Report deadline 18 Dec 2025, 5:54:00 UTC
Received 13 Dec 2025, 14:25:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 7 hours 46 min 46 sec
CPU time 7 hours 27 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,387.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.99 MB
Peak swap size 4.97 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:38:20 (15128): wrapper (7.9.26016): starting
07:38:20 (15128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02_equil.pdb
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02_mdlambda.pdb
QB_A16_A02_min.pdb
QB_A16_A02_npt.pdb
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
QB_A16_A02_therm.pdb
run.bat
run.sh
07:38:22 (15128): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:38:22 (15128): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:23:20 (15128): C:/Windows/system32/cmd.exe exited; CPU time 26870.687500
15:23:20 (15128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 429019760 bytes.
Dumping objects ->
{3835278} normal block at 0x000002494A2D1250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000002494A2D0840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000002494A2D0920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000002494A2D1020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000002494A2D1480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000002494A3C4360, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002494A3DA320, 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) : {3835189} normal block at 0x00000249487B7B60, 8 bytes long.
 Data: <  uHI   > 00 00 75 48 49 02 00 00 
{3834561} normal block at 0x000002494A3DAB40, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000249487B80B0, 8 bytes long.
 Data: <p+EJI   > 70 2B 45 4A 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000249487C2550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000249487ADBC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000249487C3A40, 16 bytes long.
 Data: < G|HI           > 88 47 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000249487C3950, 16 bytes long.
 Data: <`G|HI           > 60 47 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000249487BDB00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000249487C3900, 16 bytes long.
 Data: <8G|HI           > 38 47 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000249487C3B80, 16 bytes long.
 Data: < G|HI           > 10 47 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000249487C42B0, 16 bytes long.
 Data: <&#232;F|HI           > E8 46 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000249487C4260, 16 bytes long.
 Data: <&#192;F|HI           > C0 46 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000249487BC6E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000249487C40D0, 16 bytes long.
 Data: <&#200;&#214;{HI           > C8 D6 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000249487BDC80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000249487C3EA0, 16 bytes long.
 Data: <&#160;&#214;{HI           > A0 D6 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000249487C37C0, 16 bytes long.
 Data: <x&#214;{HI           > 78 D6 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000249487C3810, 16 bytes long.
 Data: <P&#214;{HI           > 50 D6 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000249487C4080, 16 bytes long.
 Data: <(&#214;{HI           > 28 D6 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000249487C3720, 16 bytes long.
 Data: < &#214;{HI           > 00 D6 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000249487C3D10, 16 bytes long.
 Data: <&#216;&#213;{HI           > D8 D5 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000249487BD7A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000249487C4210, 16 bytes long.
 Data: <&#176;&#213;{HI           > B0 D5 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000249487BD5B0, 320 bytes long.
 Data: < B|HI   &#160;&#215;{HI   > 10 42 7C 48 49 02 00 00 A0 D7 7B 48 49 02 00 00 
{271} normal block at 0x00000249487C3630, 16 bytes long.
 Data: <&#160;F|HI           > A0 46 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000249487C4300, 16 bytes long.
 Data: <xF|HI           > 78 46 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000249487BDA40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000249487C38B0, 16 bytes long.
 Data: <PF|HI           > 50 46 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000249487BDE60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000249487C36D0, 16 bytes long.
 Data: < E|HI           > 98 45 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000249487C4170, 16 bytes long.
 Data: <pE|HI           > 70 45 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000249487C3770, 16 bytes long.
 Data: <HE|HI           > 48 45 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000249487C3DB0, 16 bytes long.
 Data: < E|HI           > 20 45 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000249487C4030, 16 bytes long.
 Data: <&#248;D|HI           > F8 44 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000249487C3F90, 16 bytes long.
 Data: <&#208;D|HI           > D0 44 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000249487C35E0, 16 bytes long.
 Data: < &#198;{HI           > 00 C6 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000249487BC600, 40 bytes long.
 Data: <&#224;5|HI   `C<JI   > E0 35 7C 48 49 02 00 00 60 43 3C 4A 49 02 00 00 
{257} normal block at 0x00000249487C3D60, 16 bytes long.
 Data: <&#176;D|HI           > B0 44 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000249487C3F40, 16 bytes long.
 Data: < D|HI           > 88 44 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000249487BDE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000249487C3B30, 16 bytes long.
 Data: <`D|HI           > 60 44 7C 48 49 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000249487C4460, 992 bytes long.
 Data: <0;|HI    &#222;{HI   > 30 3B 7C 48 49 02 00 00 00 DE 7B 48 49 02 00 00 
{89} normal block at 0x00000249487BE520, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000249487B7A70, 16 bytes long.
 Data: <0&#193;{HI           > 30 C1 7B 48 49 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000249487BC130, 40 bytes long.
 Data: <pz{HI    &#229;{HI   > 70 7A 7B 48 49 02 00 00 20 E5 7B 48 49 02 00 00 
{66} normal block at 0x00000249487B7FC0, 16 bytes long.
 Data: < &#234;&#184;&#209;&#246;           > 80 EA B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000249487B7610, 16 bytes long.
 Data: <@&#233;&#184;&#209;&#246;           > 40 E9 B8 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000249487B7570, 16 bytes long.
 Data: <&#248;W&#181;&#209;&#246;           > F8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000249487B7840, 16 bytes long.
 Data: <&#216;W&#181;&#209;&#246;           > D8 57 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000249487B7A20, 16 bytes long.
 Data: <P &#181;&#209;&#246;           > 50 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000249487B77F0, 16 bytes long.
 Data: <0 &#181;&#209;&#246;           > 30 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000249487B7980, 16 bytes long.
 Data: <&#224; &#181;&#209;&#246;           > E0 02 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000249487B7CF0, 16 bytes long.
 Data: <  &#181;&#209;&#246;           > 10 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000249487B7750, 16 bytes long.
 Data: <p &#181;&#209;&#246;           > 70 04 B5 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000249487B77A0, 16 bytes long.
 Data: < &#192;&#179;&#209;&#246;           > 18 C0 B3 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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