Task 38582721

Name HIF2A_A41_A08_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND2790_0
Workunit 31546989
Created 13 Dec 2025, 10:24:29 UTC
Sent 13 Dec 2025, 10:24:43 UTC
Report deadline 18 Dec 2025, 10:24:43 UTC
Received 13 Dec 2025, 17:20:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626120
Run time 3 hours 27 min 17 sec
CPU time 3 hours 6 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.72 MB
Peak swap size 6.48 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:52:51 (6192): wrapper (7.9.26016): starting
07:52:51 (6192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A08_0.pdb
QB_A41_A08_0.xml
QB_A41_A08_equil.pdb
QB_A41_A08.inpcrd
QB_A41_A08_input.yaml
QB_A41_A08_mdlambda.pdb
QB_A41_A08_min.pdb
QB_A41_A08_npt.pdb
QB_A41_A08.pdb
QB_A41_A08.prmtop
QB_A41_A08_sys.xml
QB_A41_A08_therm.pdb
run.bat
run.sh
07:52:52 (6192): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:52:52 (6192): 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\17\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\17\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
11:19:22 (6192): C:/Windows/system32/cmd.exe exited; CPU time 11160.515625
11:19:22 (6192): 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: 302053701 bytes.
Dumping objects ->
{3835514} normal block at 0x000001B0AFCDA150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001B0AFCD9F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000001B0AFCDA5B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x000001B0AE0538E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001B0AE053870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x000001B0AFCC4370, 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) : {3835426} normal block at 0x000001B0AE04D170, 8 bytes long.
 Data: <  &#254;&#173;&#176;   > 00 00 FE AD B0 01 00 00 
{3833957} normal block at 0x000001B0AE04D120, 8 bytes long.
 Data: < &#213; &#174;&#176;   > 20 D5 03 AE B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B0AE041DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B0AE03F210, 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 0x000001B0AE055B10, 16 bytes long.
 Data: <hb &#174;&#176;           > 68 62 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B0AE055390, 16 bytes long.
 Data: <@b &#174;&#176;           > 40 62 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B0AE050E70, 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 0x000001B0AE055890, 16 bytes long.
 Data: < b &#174;&#176;           > 18 62 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B0AE055610, 16 bytes long.
 Data: <&#240;a &#174;&#176;           > F0 61 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B0AE055AC0, 16 bytes long.
 Data: <&#200;a &#174;&#176;           > C8 61 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B0AE0557F0, 16 bytes long.
 Data: <&#160;a &#174;&#176;           > A0 61 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B0AE0534F0, 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 0x000001B0AE055A70, 16 bytes long.
 Data: <&#216;&#178; &#174;&#176;           > D8 B2 03 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B0AE050870, 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 0x000001B0AE055570, 16 bytes long.
 Data: <&#176;&#178; &#174;&#176;           > B0 B2 03 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B0AE055020, 16 bytes long.
 Data: < &#178; &#174;&#176;           > 88 B2 03 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B0AE055ED0, 16 bytes long.
 Data: <`&#178; &#174;&#176;           > 60 B2 03 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B0AE0552F0, 16 bytes long.
 Data: <8&#178; &#174;&#176;           > 38 B2 03 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B0AE055250, 16 bytes long.
 Data: < &#178; &#174;&#176;           > 10 B2 03 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B0AE055A20, 16 bytes long.
 Data: <&#232;&#177; &#174;&#176;           > E8 B1 03 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B0AE050930, 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 0x000001B0AE054F80, 16 bytes long.
 Data: <&#192;&#177; &#174;&#176;           > C0 B1 03 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B0AE03B1C0, 320 bytes long.
 Data: < O &#174;&#176;   0	 &#174;&#176;   > 80 4F 05 AE B0 01 00 00 30 09 05 AE B0 01 00 00 
{274} normal block at 0x000001B0AE055520, 16 bytes long.
 Data: < a &#174;&#176;           > 80 61 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B0AE055840, 16 bytes long.
 Data: <Xa &#174;&#176;           > 58 61 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B0AE050DB0, 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 0x000001B0AE055E30, 16 bytes long.
 Data: <0a &#174;&#176;           > 30 61 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B0AE0505D0, 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 0x000001B0AE055160, 16 bytes long.
 Data: <x` &#174;&#176;           > 78 60 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B0AE055110, 16 bytes long.
 Data: <P` &#174;&#176;           > 50 60 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B0AE055980, 16 bytes long.
 Data: <(` &#174;&#176;           > 28 60 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B0AE0550C0, 16 bytes long.
 Data: < ` &#174;&#176;           > 00 60 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B0AE055CF0, 16 bytes long.
 Data: <&#216;_ &#174;&#176;           > D8 5F 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B0AE055D40, 16 bytes long.
 Data: <&#176;_ &#174;&#176;           > B0 5F 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B0AE0554D0, 16 bytes long.
 Data: <&#208;5 &#174;&#176;           > D0 35 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B0AE0535D0, 40 bytes long.
 Data: <&#208;T &#174;&#176;   pC&#204;&#175;&#176;   > D0 54 05 AE B0 01 00 00 70 43 CC AF B0 01 00 00 
{260} normal block at 0x000001B0AE0557A0, 16 bytes long.
 Data: < _ &#174;&#176;           > 90 5F 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B0AE055200, 16 bytes long.
 Data: <h_ &#174;&#176;           > 68 5F 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B0AE050D50, 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 0x000001B0AE055070, 16 bytes long.
 Data: <@_ &#174;&#176;           > 40 5F 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B0AE055F40, 992 bytes long.
 Data: <pP &#174;&#176;   P  &#174;&#176;   > 70 50 05 AE B0 01 00 00 50 0D 05 AE B0 01 00 00 
{92} normal block at 0x000001B0AE050750, 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 0x000001B0AE04DB70, 16 bytes long.
 Data: <&#176;6 &#174;&#176;           > B0 36 05 AE B0 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B0AE0536B0, 40 bytes long.
 Data: <p&#219; &#174;&#176;   P  &#174;&#176;   > 70 DB 04 AE B0 01 00 00 50 07 05 AE B0 01 00 00 
{69} normal block at 0x000001B0AE04D6C0, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B0AE04DAD0, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B0AE04D8A0, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B0AE04D300, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B0AE04CF90, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B0AE04D760, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B0AE04D0D0, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B0AE04CD10, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B0AE04D670, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B0AE04D2B0, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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