Task 38581881

Name HIF2A_A36_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND4301_0
Workunit 31546282
Created 12 Dec 2025, 16:50:38 UTC
Sent 12 Dec 2025, 16:50:41 UTC
Report deadline 17 Dec 2025, 16:50:41 UTC
Received 12 Dec 2025, 19:44:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642459
Run time 2 hours 53 min 48 sec
CPU time 3 hours 8 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,327.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 559.91 MB
Peak swap size 25.02 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:52:53 (25168): wrapper (7.9.26016): starting
23:52:53 (25168): 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
23:52:55 (25168): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:52:55 (25168): 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
02:44:01 (25168): C:/Windows/system32/cmd.exe exited; CPU time 11281.796875
02:44:01 (25168): 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: 149440737 bytes.
Dumping objects ->
{3835316} normal block at 0x000001A1BE63E350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001A1BE63ECF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001A1BE63E6D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000001A1BE63EE40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001A1BE63E120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000001A1C034B760, 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) : {3835228} normal block at 0x000001A1BE6115D0, 8 bytes long.
 Data: <  R&#190;&#161;   > 00 00 52 BE A1 01 00 00 
{3833957} normal block at 0x000001A1BE611530, 8 bytes long.
 Data: < &#199;_&#190;&#161;   > 10 C7 5F BE A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A1BE612050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A1BE5FAED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A1BE6071E0, 16 bytes long.
 Data: <&#184;3a&#190;&#161;           > B8 33 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A1BE607640, 16 bytes long.
 Data: < 3a&#190;&#161;           > 90 33 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A1BE60C5F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A1BE607190, 16 bytes long.
 Data: <h3a&#190;&#161;           > 68 33 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A1BE607140, 16 bytes long.
 Data: <@3a&#190;&#161;           > 40 33 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A1BE6070F0, 16 bytes long.
 Data: < 3a&#190;&#161;           > 18 33 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A1BE6070A0, 16 bytes long.
 Data: <&#240;2a&#190;&#161;           > F0 32 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A1BE60E060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A1BE6075A0, 16 bytes long.
 Data: <(&#207;_&#190;&#161;           > 28 CF 5F BE A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A1BE60C290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A1BE607550, 16 bytes long.
 Data: < &#207;_&#190;&#161;           > 00 CF 5F BE A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A1BE607F50, 16 bytes long.
 Data: <&#216;&#206;_&#190;&#161;           > D8 CE 5F BE A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A1BE6072D0, 16 bytes long.
 Data: <&#176;&#206;_&#190;&#161;           > B0 CE 5F BE A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A1BE607910, 16 bytes long.
 Data: < &#206;_&#190;&#161;           > 88 CE 5F BE A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A1BE611940, 16 bytes long.
 Data: <`&#206;_&#190;&#161;           > 60 CE 5F BE A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A1BE6118F0, 16 bytes long.
 Data: <8&#206;_&#190;&#161;           > 38 CE 5F BE A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A1BE60C170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A1BE611AD0, 16 bytes long.
 Data: < &#206;_&#190;&#161;           > 10 CE 5F BE A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A1BE5FCE10, 320 bytes long.
 Data: <&#208; a&#190;&#161;   p&#193;`&#190;&#161;   > D0 1A 61 BE A1 01 00 00 70 C1 60 BE A1 01 00 00 
{274} normal block at 0x000001A1BE6118A0, 16 bytes long.
 Data: <&#208;2a&#190;&#161;           > D0 32 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A1BE611800, 16 bytes long.
 Data: <&#168;2a&#190;&#161;           > A8 32 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A1BE60C230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A1BE611A80, 16 bytes long.
 Data: < 2a&#190;&#161;           > 80 32 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A1BE60CA70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A1BE6117B0, 16 bytes long.
 Data: <&#200;1a&#190;&#161;           > C8 31 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A1BE611620, 16 bytes long.
 Data: <&#160;1a&#190;&#161;           > A0 31 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A1BE611760, 16 bytes long.
 Data: <x1a&#190;&#161;           > 78 31 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A1BE611850, 16 bytes long.
 Data: <P1a&#190;&#161;           > 50 31 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A1BE6116C0, 16 bytes long.
 Data: <(1a&#190;&#161;           > 28 31 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A1BE611A30, 16 bytes long.
 Data: < 1a&#190;&#161;           > 00 31 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A1BE611580, 16 bytes long.
 Data: < &#220;`&#190;&#161;           > 00 DC 60 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A1BE60DC00, 40 bytes long.
 Data: <  a&#190;&#161;   `&#183;4&#192;&#161;   > 80 15 61 BE A1 01 00 00 60 B7 34 C0 A1 01 00 00 
{260} normal block at 0x000001A1BE6114E0, 16 bytes long.
 Data: <&#224;0a&#190;&#161;           > E0 30 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A1BE611490, 16 bytes long.
 Data: <&#184;0a&#190;&#161;           > B8 30 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A1BE60C8F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A1BE611670, 16 bytes long.
 Data: < 0a&#190;&#161;           > 90 30 61 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A1BE613090, 992 bytes long.
 Data: <p a&#190;&#161;   &#240;&#200;`&#190;&#161;   > 70 16 61 BE A1 01 00 00 F0 C8 60 BE A1 01 00 00 
{92} normal block at 0x000001A1BE60C650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A1BE607B90, 16 bytes long.
 Data: <&#192;&#221;`&#190;&#161;           > C0 DD 60 BE A1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A1BE60DDC0, 40 bytes long.
 Data: < {`&#190;&#161;   P&#198;`&#190;&#161;   > 90 7B 60 BE A1 01 00 00 50 C6 60 BE A1 01 00 00 
{69} normal block at 0x000001A1BE6075F0, 16 bytes long.
 Data: < &#234;] &#246;           > 80 EA 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A1BE607730, 16 bytes long.
 Data: <@&#233;] &#246;           > 40 E9 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A1BE607410, 16 bytes long.
 Data: <&#248;WZ &#246;           > F8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A1BE6078C0, 16 bytes long.
 Data: <&#216;WZ &#246;           > D8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A1BE607AA0, 16 bytes long.
 Data: <P Z &#246;           > 50 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A1BE607CD0, 16 bytes long.
 Data: <0 Z &#246;           > 30 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A1BE607320, 16 bytes long.
 Data: <&#224; Z &#246;           > E0 02 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A1BE607C80, 16 bytes long.
 Data: <  Z &#246;           > 10 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A1BE607D20, 16 bytes long.
 Data: <p Z &#246;           > 70 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A1BE607690, 16 bytes long.
 Data: < &#192;X &#246;           > 18 C0 58 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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