Task 38582325

Name HIF2A_A21_A02_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND0310_0
Workunit 31546651
Created 13 Dec 2025, 1:52:23 UTC
Sent 13 Dec 2025, 1:52:26 UTC
Report deadline 18 Dec 2025, 1:52:26 UTC
Received 13 Dec 2025, 5:26:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627320
Run time 3 hours 34 min 32 sec
CPU time 4 hours 32 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,969.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 528.49 MB
Peak swap size 24.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:54:25 (36804): wrapper (7.9.26016): starting
17:54:25 (36804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A02_0.pdb
QB_A21_A02_0.xml
QB_A21_A02_equil.pdb
QB_A21_A02.inpcrd
QB_A21_A02_input.yaml
QB_A21_A02_mdlambda.pdb
QB_A21_A02_min.pdb
QB_A21_A02_npt.pdb
QB_A21_A02.pdb
QB_A21_A02.prmtop
QB_A21_A02_sys.xml
QB_A21_A02_therm.pdb
run.bat
run.sh
17:54:28 (36804): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:54:28 (36804): 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 'U:\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 'U:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:26:14 (36804): C:/Windows/system32/cmd.exe exited; CPU time 16366.828125
21:26:14 (36804): 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: 240803120 bytes.
Dumping objects ->
{3835246} normal block at 0x000001EFB039AEF0, 48 bytes long.
 Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001EFB039A400, 48 bytes long.
 Data: <HOME=U:\ProgramD> 48 4F 4D 45 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001EFB039ACC0, 48 bytes long.
 Data: <TMP=U:\ProgramDa> 54 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x000001EFB039A4E0, 48 bytes long.
 Data: <TEMP=U:\ProgramD> 54 45 4D 50 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000001EFB039ABE0, 48 bytes long.
 Data: <TMPDIR=U:\Progra> 54 4D 50 44 49 52 3D 55 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x000001EFB2355AD0, 64 bytes long.
 Data: <PATH=U:\ProgramD> 50 41 54 48 3D 55 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x000001EFB236DDB0, 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) : {3835157} normal block at 0x000001EFB036E620, 8 bytes long.
 Data: <  &#150;&#176;&#239;   > 00 00 96 B0 EF 01 00 00 
{3834555} normal block at 0x000001EFB236EC10, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x000001EFB036E440, 8 bytes long.
 Data: <p&#220;5&#176;&#239;   > 70 DC 35 B0 EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001EFB0361950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001EFB03630E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001EFB0377440, 16 bytes long.
 Data: <&#232; 7&#176;&#239;           > E8 80 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001EFB03771C0, 16 bytes long.
 Data: <&#192; 7&#176;&#239;           > C0 80 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001EFB03711C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001EFB0377D50, 16 bytes long.
 Data: <  7&#176;&#239;           > 98 80 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001EFB03776C0, 16 bytes long.
 Data: <p 7&#176;&#239;           > 70 80 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EFB0377080, 16 bytes long.
 Data: <H 7&#176;&#239;           > 48 80 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EFB0377A30, 16 bytes long.
 Data: <  7&#176;&#239;           > 20 80 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EFB0373110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001EFB0377210, 16 bytes long.
 Data: <8 6&#176;&#239;           > 38 0B 36 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EFB03716A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001EFB0376EA0, 16 bytes long.
 Data: <  6&#176;&#239;           > 10 0B 36 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EFB0377030, 16 bytes long.
 Data: <&#232; 6&#176;&#239;           > E8 0A 36 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EFB0377CB0, 16 bytes long.
 Data: <&#192; 6&#176;&#239;           > C0 0A 36 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EFB0377940, 16 bytes long.
 Data: <  6&#176;&#239;           > 98 0A 36 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EFB0377A80, 16 bytes long.
 Data: <p 6&#176;&#239;           > 70 0A 36 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EFB0377580, 16 bytes long.
 Data: <H 6&#176;&#239;           > 48 0A 36 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EFB0371460, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001EFB03778F0, 16 bytes long.
 Data: <  6&#176;&#239;           > 20 0A 36 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EFB0360A20, 320 bytes long.
 Data: <&#240;x7&#176;&#239;   ` 7&#176;&#239;   > F0 78 37 B0 EF 01 00 00 60 14 37 B0 EF 01 00 00 
{283} normal block at 0x000001EFB0377850, 16 bytes long.
 Data: <  7&#176;&#239;           > 00 80 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EFB0377170, 16 bytes long.
 Data: <&#216; 7&#176;&#239;           > D8 7F 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EFB0371940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001EFB0377490, 16 bytes long.
 Data: <&#176; 7&#176;&#239;           > B0 7F 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EFB0370B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001EFB03773F0, 16 bytes long.
 Data: <&#248;~7&#176;&#239;           > F8 7E 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EFB0377D00, 16 bytes long.
 Data: <&#208;~7&#176;&#239;           > D0 7E 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EFB0376F40, 16 bytes long.
 Data: <&#168;~7&#176;&#239;           > A8 7E 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EFB0376FE0, 16 bytes long.
 Data: < ~7&#176;&#239;           > 80 7E 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EFB03770D0, 16 bytes long.
 Data: <X~7&#176;&#239;           > 58 7E 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EFB0377C60, 16 bytes long.
 Data: <0~7&#176;&#239;           > 30 7E 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EFB0377990, 16 bytes long.
 Data: <&#240;17&#176;&#239;           > F0 31 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EFB03731F0, 40 bytes long.
 Data: < y7&#176;&#239;   &#208;Z5&#178;&#239;   > 90 79 37 B0 EF 01 00 00 D0 5A 35 B2 EF 01 00 00 
{269} normal block at 0x000001EFB0377800, 16 bytes long.
 Data: < ~7&#176;&#239;           > 10 7E 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EFB03777B0, 16 bytes long.
 Data: <&#232;}7&#176;&#239;           > E8 7D 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EFB0371400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001EFB0377350, 16 bytes long.
 Data: <&#192;}7&#176;&#239;           > C0 7D 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EFB0377DC0, 992 bytes long.
 Data: <Ps7&#176;&#239;     7&#176;&#239;   > 50 73 37 B0 EF 01 00 00 00 14 37 B0 EF 01 00 00 
{101} normal block at 0x000001EFB0371760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001EFB036EA80, 16 bytes long.
 Data: < 57&#176;&#239;           > 00 35 37 B0 EF 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001EFB0373500, 40 bytes long.
 Data: < &#234;6&#176;&#239;   ` 7&#176;&#239;   > 80 EA 36 B0 EF 01 00 00 60 17 37 B0 EF 01 00 00 
{78} normal block at 0x000001EFB036EB20, 16 bytes long.
 Data: < &#234;&#195;&#162;&#246;           > 80 EA C3 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001EFB036F0C0, 16 bytes long.
 Data: <@&#233;&#195;&#162;&#246;           > 40 E9 C3 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001EFB036ECB0, 16 bytes long.
 Data: <&#248;W&#192;&#162;&#246;           > F8 57 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001EFB036F070, 16 bytes long.
 Data: <&#216;W&#192;&#162;&#246;           > D8 57 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001EFB036EE90, 16 bytes long.
 Data: <P &#192;&#162;&#246;           > 50 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EFB036F110, 16 bytes long.
 Data: <0 &#192;&#162;&#246;           > 30 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EFB036E580, 16 bytes long.
 Data: <&#224; &#192;&#162;&#246;           > E0 02 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EFB036E8F0, 16 bytes long.
 Data: <  &#192;&#162;&#246;           > 10 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EFB036E9E0, 16 bytes long.
 Data: <p &#192;&#162;&#246;           > 70 04 C0 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EFB036EF30, 16 bytes long.
 Data: < &#192;&#190;&#162;&#246;           > 18 C0 BE A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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