Task 38584723

Name HIF2A_A36_A09_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0265_0
Workunit 31548251
Created 17 Dec 2025, 22:30:30 UTC
Sent 17 Dec 2025, 22:30:31 UTC
Report deadline 22 Dec 2025, 22:30:31 UTC
Received 18 Dec 2025, 1:24:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640563
Run time 2 hours 54 min 25 sec
CPU time 2 hours 55 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,157.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 446.70 MB
Peak swap size 6.44 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:34:37 (1940): wrapper (7.9.26016): starting
01:34:37 (1940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A09_0.pdb
QB_A36_A09_0.xml
QB_A36_A09_equil.pdb
QB_A36_A09.inpcrd
QB_A36_A09_input.yaml
QB_A36_A09_mdlambda.pdb
QB_A36_A09_min.pdb
QB_A36_A09_npt.pdb
QB_A36_A09.pdb
QB_A36_A09.prmtop
QB_A36_A09_sys.xml
QB_A36_A09_therm.pdb
run.bat
run.sh
01:34:38 (1940): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:34:38 (1940): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
04:24:35 (1940): C:/Windows/system32/cmd.exe exited; CPU time 10533.515625
04:24:35 (1940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 103325271 bytes.
Dumping objects ->
{3835218} normal block at 0x0000019E4CC03B70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000019E4CC03A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000019E4CC039B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835185} normal block at 0x0000019E4CC04190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000019E4CC03B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835143} normal block at 0x0000019E4CD0F530, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x0000019E4CD72250, 102 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) : {3835129} normal block at 0x0000019E4B157FE0, 8 bytes long.
 Data: <   K&#158;   > 00 00 0E 4B 9E 01 00 00 
{3834528} normal block at 0x0000019E4CD71800, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000019E4B157680, 8 bytes long.
 Data: <&#176;G&#192;L&#158;   > B0 47 C0 4C 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000019E4B13EB10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019E4B13ECC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000019E4B157180, 16 bytes long.
 Data: <&#232;o K&#158;           > E8 6F 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019E4B153610, 16 bytes long.
 Data: <&#192;o K&#158;           > C0 6F 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019E4B149700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000019E4B1535C0, 16 bytes long.
 Data: < o K&#158;           > 98 6F 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019E4B153980, 16 bytes long.
 Data: <po K&#158;           > 70 6F 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019E4B153570, 16 bytes long.
 Data: <Ho K&#158;           > 48 6F 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019E4B153390, 16 bytes long.
 Data: < o K&#158;           > 20 6F 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E4B1518B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000019E4B1531B0, 16 bytes long.
 Data: <(&#190; K&#158;           > 28 BE 13 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019E4B149DC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000019E4B153520, 16 bytes long.
 Data: < &#190; K&#158;           > 00 BE 13 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019E4B153B10, 16 bytes long.
 Data: <&#216;&#189; K&#158;           > D8 BD 13 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019E4B153200, 16 bytes long.
 Data: <&#176;&#189; K&#158;           > B0 BD 13 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019E4B153A70, 16 bytes long.
 Data: < &#189; K&#158;           > 88 BD 13 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019E4B153930, 16 bytes long.
 Data: <`&#189; K&#158;           > 60 BD 13 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019E4B153890, 16 bytes long.
 Data: <8&#189; K&#158;           > 38 BD 13 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019E4B149CA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000019E4B152EE0, 16 bytes long.
 Data: < &#189; K&#158;           > 10 BD 13 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019E4B13BD10, 320 bytes long.
 Data: <&#224;. K&#158;   &#160;&#156; K&#158;   > E0 2E 15 4B 9E 01 00 00 A0 9C 14 4B 9E 01 00 00 
{269} normal block at 0x0000019E4B153110, 16 bytes long.
 Data: < o K&#158;           > 00 6F 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019E4B152E90, 16 bytes long.
 Data: <&#216;n K&#158;           > D8 6E 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019E4B1499A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000019E4B1534D0, 16 bytes long.
 Data: <&#176;n K&#158;           > B0 6E 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019E4B149E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000019E4B152F30, 16 bytes long.
 Data: <&#248;m K&#158;           > F8 6D 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019E4B153D40, 16 bytes long.
 Data: <&#208;m K&#158;           > D0 6D 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019E4B152DF0, 16 bytes long.
 Data: <&#168;m K&#158;           > A8 6D 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019E4B153CF0, 16 bytes long.
 Data: <&#128;m K&#158;           > 80 6D 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019E4B153480, 16 bytes long.
 Data: <Xm K&#158;           > 58 6D 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019E4B153CA0, 16 bytes long.
 Data: <0m K&#158;           > 30 6D 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019E4B153340, 16 bytes long.
 Data: <&#240;  K&#158;           > F0 16 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019E4B1516F0, 40 bytes long.
 Data: <@3 K&#158;   0&#245;&#208;L&#158;   > 40 33 15 4B 9E 01 00 00 30 F5 D0 4C 9E 01 00 00 
{255} normal block at 0x0000019E4B153AC0, 16 bytes long.
 Data: < m K&#158;           > 10 6D 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019E4B153B60, 16 bytes long.
 Data: <&#232;l K&#158;           > E8 6C 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019E4B149940, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000019E4B153A20, 16 bytes long.
 Data: <&#192;l K&#158;           > C0 6C 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000019E4B156CC0, 992 bytes long.
 Data: < : K&#158;   @  K&#158;   > 20 3A 15 4B 9E 01 00 00 40 99 14 4B 9E 01 00 00 
{87} normal block at 0x0000019E4B14A4E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000019E4B153070, 16 bytes long.
 Data: <&#144;  K&#158;           > 90 19 15 4B 9E 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000019E4B151990, 40 bytes long.
 Data: <p0 K&#158;   &#224;&#164; K&#158;   > 70 30 15 4B 9E 01 00 00 E0 A4 14 4B 9E 01 00 00 
{64} normal block at 0x0000019E4B1539D0, 16 bytes long.
 Data: <&#128;&#234;&#255;L&#246;           > 80 EA FF 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019E4B1536B0, 16 bytes long.
 Data: <@&#233;&#255;L&#246;           > 40 E9 FF 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019E4B153700, 16 bytes long.
 Data: <&#248;W&#252;L&#246;           > F8 57 FC 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019E4B1494C0, 16 bytes long.
 Data: <&#216;W&#252;L&#246;           > D8 57 FC 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019E4B149470, 16 bytes long.
 Data: <P &#252;L&#246;           > 50 04 FC 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019E4B148AC0, 16 bytes long.
 Data: <0 &#252;L&#246;           > 30 04 FC 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019E4B149420, 16 bytes long.
 Data: <&#224; &#252;L&#246;           > E0 02 FC 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019E4B148A20, 16 bytes long.
 Data: <  &#252;L&#246;           > 10 04 FC 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019E4B1493D0, 16 bytes long.
 Data: <p &#252;L&#246;           > 70 04 FC 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019E4B148DE0, 16 bytes long.
 Data: < &#192;&#250;L&#246;           > 18 C0 FA 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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