Task 38583080

Name HIF2A_A08_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND7033_0
Workunit 31547280
Created 13 Dec 2025, 18:51:44 UTC
Sent 13 Dec 2025, 18:51:50 UTC
Report deadline 18 Dec 2025, 18:51:50 UTC
Received 14 Dec 2025, 2:28:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 5 hours 8 min 44 sec
CPU time 4 hours 45 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.33 MB
Peak swap size 12.79 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:17:53 (27768): wrapper (7.9.26016): starting
13:17:53 (27768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
13:17:54 (27768): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:17:54 (27768): 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\1\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\1\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
18:27:05 (27768): C:/Windows/system32/cmd.exe exited; CPU time 17135.828125
18:27:05 (27768): 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: 309984535 bytes.
Dumping objects ->
{3835312} normal block at 0x0000020A9E86CB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000020A9E86CB20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000020A9E86CA40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000020A9CBE4BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000020A9CBE4890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000020A9E8B6DF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000020A9E8CED60, 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) : {3835223} normal block at 0x0000020A9CBDD4D0, 8 bytes long.
 Data: <        > 00 00 00 9D 0A 02 00 00 
{3834575} normal block at 0x0000020A9E8CE940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000020A9CBDDA70, 8 bytes long.
 Data: < &#214;&#188;&#156;    > 00 D6 BC 9C 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020A9CBD0C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020A9CBD1A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000020A9CBE5D90, 16 bytes long.
 Data: < g&#190;&#156;            > 18 67 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020A9CBE6330, 16 bytes long.
 Data: <&#240;f&#190;&#156;            > F0 66 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020A9CBE1800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000020A9CBE5D40, 16 bytes long.
 Data: <&#200;f&#190;&#156;            > C8 66 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020A9CBE6290, 16 bytes long.
 Data: <&#160;f&#190;&#156;            > A0 66 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020A9CBE5F20, 16 bytes long.
 Data: <xf&#190;&#156;            > 78 66 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A9CBE5FC0, 16 bytes long.
 Data: <Pf&#190;&#156;            > 50 66 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020A9CBE4F20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000020A9CBE5F70, 16 bytes long.
 Data: <8 &#189;&#156;            > 38 06 BD 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020A9CBE0E40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000020A9CBE5840, 16 bytes long.
 Data: <  &#189;&#156;            > 10 06 BD 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020A9CBE57F0, 16 bytes long.
 Data: <&#232; &#189;&#156;            > E8 05 BD 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020A9CBE5E30, 16 bytes long.
 Data: <&#192; &#189;&#156;            > C0 05 BD 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A9CBE5C50, 16 bytes long.
 Data: <  &#189;&#156;            > 98 05 BD 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A9CBE6380, 16 bytes long.
 Data: <p &#189;&#156;            > 70 05 BD 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A9CBE62E0, 16 bytes long.
 Data: <H &#189;&#156;            > 48 05 BD 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020A9CBE0F60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000020A9CBE61F0, 16 bytes long.
 Data: <  &#189;&#156;            > 20 05 BD 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020A9CBD0520, 320 bytes long.
 Data: <&#240;a&#190;&#156;    ` &#190;&#156;    > F0 61 BE 9C 0A 02 00 00 60 0F BE 9C 0A 02 00 00 
{276} normal block at 0x0000020A9CBE5480, 16 bytes long.
 Data: <0f&#190;&#156;            > 30 66 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A9CBE61A0, 16 bytes long.
 Data: < f&#190;&#156;            > 08 66 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020A9CBE14A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000020A9CBE6100, 16 bytes long.
 Data: <&#224;e&#190;&#156;            > E0 65 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020A9CBE17A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000020A9CBE5750, 16 bytes long.
 Data: <(e&#190;&#156;            > 28 65 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020A9CBE5C00, 16 bytes long.
 Data: < e&#190;&#156;            > 00 65 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020A9CBE5ED0, 16 bytes long.
 Data: <&#216;d&#190;&#156;            > D8 64 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A9CBE5B10, 16 bytes long.
 Data: <&#176;d&#190;&#156;            > B0 64 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A9CBE5BB0, 16 bytes long.
 Data: < d&#190;&#156;            > 88 64 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020A9CBE6240, 16 bytes long.
 Data: <`d&#190;&#156;            > 60 64 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020A9CBE59D0, 16 bytes long.
 Data: <&#240;L&#190;&#156;            > F0 4C BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020A9CBE4CF0, 40 bytes long.
 Data: <&#208;Y&#190;&#156;    &#240;m&#139;&#158;    > D0 59 BE 9C 0A 02 00 00 F0 6D 8B 9E 0A 02 00 00 
{262} normal block at 0x0000020A9CBE6060, 16 bytes long.
 Data: <@d&#190;&#156;            > 40 64 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A9CBE5520, 16 bytes long.
 Data: < d&#190;&#156;            > 18 64 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020A9CBE1680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000020A9CBE5570, 16 bytes long.
 Data: <&#240;c&#190;&#156;            > F0 63 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020A9CBE63F0, 992 bytes long.
 Data: <pU&#190;&#156;      &#190;&#156;    > 70 55 BE 9C 0A 02 00 00 80 16 BE 9C 0A 02 00 00 
{94} normal block at 0x0000020A9CBE10E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000020A9CBDDAC0, 16 bytes long.
 Data: < I&#190;&#156;            > 00 49 BE 9C 0A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020A9CBE4900, 40 bytes long.
 Data: <&#192;&#218;&#189;&#156;    &#224; &#190;&#156;    > C0 DA BD 9C 0A 02 00 00 E0 10 BE 9C 0A 02 00 00 
{71} normal block at 0x0000020A9CBDD0C0, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020A9CBDD8E0, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020A9CBDD390, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020A9CBDDD90, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020A9CBDDA20, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020A9CBDD5C0, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020A9CBDD430, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020A9CBDD750, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A9CBDD200, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020A9CBDDBB0, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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