Task 38619494

Name HIF2A_2_A11_A37_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND0028_0
Workunit 31570853
Created 18 Apr 2026, 22:41:58 UTC
Sent 18 Apr 2026, 22:42:01 UTC
Report deadline 23 Apr 2026, 22:42:01 UTC
Received 19 Apr 2026, 1:20:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651949
Run time 2 hours 37 min 6 sec
CPU time 2 hours 33 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.30 MB
Peak swap size 3.40 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:43:18 (5848): wrapper (7.9.26016): starting
01:43:18 (5848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
01:43:19 (5848): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:43:19 (5848): 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
04:19:58 (5848): C:/Windows/system32/cmd.exe exited; CPU time 9197.359375
04:19:58 (5848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 113934711 bytes.
Dumping objects ->
{3835231} normal block at 0x00000201D572EBC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000201D572EDF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000201D572EF40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x00000201D3BD0B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x00000201D3BD0AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x00000201D5774420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835143} normal block at 0x00000201D3BC6890, 8 bytes long.
 Data: <  d&#213;    > 00 00 64 D5 01 02 00 00 
{3833938} normal block at 0x00000201D3BC7100, 8 bytes long.
 Data: <&#240;&#229;&#202;&#211;    > F0 E5 CA D3 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x00000201D3BCC100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000201D3BB8DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{282} normal block at 0x00000201D3BD37A0, 16 bytes long.
 Data: < E&#189;&#211;            > 88 45 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000201D3BD3480, 16 bytes long.
 Data: <`E&#189;&#211;            > 60 45 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000201D3BCCCF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{279} normal block at 0x00000201D3BD4010, 16 bytes long.
 Data: <8E&#189;&#211;            > 38 45 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000201D3BD36B0, 16 bytes long.
 Data: < E&#189;&#211;            > 10 45 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000201D3BD41F0, 16 bytes long.
 Data: <&#232;D&#189;&#211;            > E8 44 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000201D3BD40B0, 16 bytes long.
 Data: <&#192;D&#189;&#211;            > C0 44 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000201D3BD09C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{274} normal block at 0x00000201D3BD3A70, 16 bytes long.
 Data: <&#184;Z&#187;&#211;            > B8 5A BB D3 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000201D3BCCC90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{272} normal block at 0x00000201D3BD35C0, 16 bytes long.
 Data: <&#144;Z&#187;&#211;            > 90 5A BB D3 01 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000201D3BD3FC0, 16 bytes long.
 Data: <hZ&#187;&#211;            > 68 5A BB D3 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000201D3BD3750, 16 bytes long.
 Data: <@Z&#187;&#211;            > 40 5A BB D3 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000201D3BD3570, 16 bytes long.
 Data: < Z&#187;&#211;            > 18 5A BB D3 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000201D3BD3F70, 16 bytes long.
 Data: <&#240;Y&#187;&#211;            > F0 59 BB D3 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000201D3BD3ED0, 16 bytes long.
 Data: <&#200;Y&#187;&#211;            > C8 59 BB D3 01 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000201D3BCCF90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{264} normal block at 0x00000201D3BD39D0, 16 bytes long.
 Data: <&#160;Y&#187;&#211;            > A0 59 BB D3 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000201D3BB59A0, 320 bytes long.
 Data: <&#208;9&#189;&#211;    &#144;&#207;&#188;&#211;    > D0 39 BD D3 01 02 00 00 90 CF BC D3 01 02 00 00 
{262} normal block at 0x00000201D3BD3DE0, 16 bytes long.
 Data: <&#160;D&#189;&#211;            > A0 44 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000201D3BD37F0, 16 bytes long.
 Data: <xD&#189;&#211;            > 78 44 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000201D3BCD1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{259} normal block at 0x00000201D3BD3390, 16 bytes long.
 Data: <PD&#189;&#211;            > 50 44 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000201D3BCCD50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{257} normal block at 0x00000201D3BD3930, 16 bytes long.
 Data: < C&#189;&#211;            > 98 43 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000201D3BD3D90, 16 bytes long.
 Data: <pC&#189;&#211;            > 70 43 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000201D3BD3840, 16 bytes long.
 Data: <HC&#189;&#211;            > 48 43 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000201D3BD3890, 16 bytes long.
 Data: < C&#189;&#211;            > 20 43 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000201D3BD3CA0, 16 bytes long.
 Data: <&#248;B&#189;&#211;            > F8 42 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000201D3BD3610, 16 bytes long.
 Data: <&#208;B&#189;&#211;            > D0 42 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000201D3BD3660, 16 bytes long.
 Data: <&#240; &#189;&#211;            > F0 0B BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000201D3BD0BF0, 40 bytes long.
 Data: <`6&#189;&#211;     Dw&#213;    > 60 36 BD D3 01 02 00 00 20 44 77 D5 01 02 00 00 
{248} normal block at 0x00000201D3BD3CF0, 16 bytes long.
 Data: <&#176;B&#189;&#211;            > B0 42 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x00000201D3BD3A20, 16 bytes long.
 Data: < B&#189;&#211;            > 88 42 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x00000201D3BCC690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{245} normal block at 0x00000201D3BD3980, 16 bytes long.
 Data: <`B&#189;&#211;            > 60 42 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x00000201D3BD4260, 992 bytes long.
 Data: <&#128;9&#189;&#211;    &#144;&#198;&#188;&#211;    > 80 39 BD D3 01 02 00 00 90 C6 BC D3 01 02 00 00 
{80} normal block at 0x00000201D3BCCB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{79} normal block at 0x00000201D3BC69D0, 16 bytes long.
 Data: <  &#189;&#211;            > 20 07 BD D3 01 02 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000201D3BD0720, 40 bytes long.
 Data: <&#208;i&#188;&#211;    p&#203;&#188;&#211;    > D0 69 BC D3 01 02 00 00 70 CB BC D3 01 02 00 00 
{57} normal block at 0x00000201D3BC6480, 16 bytes long.
 Data: <&#128;&#234;6f&#247;           > 80 EA 36 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000201D3BC7150, 16 bytes long.
 Data: <@&#233;6f&#247;           > 40 E9 36 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000201D3BC6CF0, 16 bytes long.
 Data: <&#248;W3f&#247;           > F8 57 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000201D3BC6F70, 16 bytes long.
 Data: <&#216;W3f&#247;           > D8 57 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000201D3BC64D0, 16 bytes long.
 Data: <P 3f&#247;           > 50 04 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000201D3BC7060, 16 bytes long.
 Data: <0 3f&#247;           > 30 04 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x00000201D3BC6BB0, 16 bytes long.
 Data: <&#224; 3f&#247;           > E0 02 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x00000201D3BC6430, 16 bytes long.
 Data: <  3f&#247;           > 10 04 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x00000201D3BC6750, 16 bytes long.
 Data: <p 3f&#247;           > 70 04 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x00000201D3BC6ED0, 16 bytes long.
 Data: < &#192;1f&#247;           > 18 C0 31 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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