Task 38581374

Name HIF2A_A16_A02_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2521_0
Workunit 31545898
Created 12 Dec 2025, 10:46:14 UTC
Sent 12 Dec 2025, 10:46:26 UTC
Report deadline 17 Dec 2025, 10:46:26 UTC
Received 12 Dec 2025, 15:57:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 4 hours 27 min 27 sec
CPU time 4 hours 27 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 476.49 MB
Peak swap size 12.49 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:32:19 (3436): wrapper (7.9.26016): starting
12:32:19 (3436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02_equil.pdb
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02_mdlambda.pdb
QB_A16_A02_min.pdb
QB_A16_A02_npt.pdb
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
QB_A16_A02_therm.pdb
run.bat
run.sh
12:32:20 (3436): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:32:20 (3436): 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 'L:\BOINCProjects\slots\13\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 'L:\BOINCProjects\slots\13\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
16:56:04 (3436): C:/Windows/system32/cmd.exe exited; CPU time 16047.671875
16:56:04 (3436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
192 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: 328489425 bytes.
Dumping objects ->
{3835259} normal block at 0x000002191B905120, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835248} normal block at 0x000002191D803B60, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835237} normal block at 0x000002191D805000, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835226} normal block at 0x000002191D8052A0, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835215} normal block at 0x000002191B9057B0, 48 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835184} normal block at 0x000002191B9052E0, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835171} normal block at 0x000002191B8FE030, 8 bytes long.
 Data: <  &#238;     > 00 00 EE 1B 19 02 00 00 
{3833955} normal block at 0x000002191B8FDDB0, 8 bytes long.
 Data: <&#208;&#214;&#142;     > D0 D6 8E 1B 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002191B8F1110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002191B8F18F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002191B9061D0, 16 bytes long.
 Data: <&#168;k              > A8 6B 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002191B906180, 16 bytes long.
 Data: < k              > 80 6B 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002191B901500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002191B9060E0, 16 bytes long.
 Data: <Xk              > 58 6B 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002191B906450, 16 bytes long.
 Data: <0k              > 30 6B 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002191B905FA0, 16 bytes long.
 Data: < k              > 08 6B 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002191B905C80, 16 bytes long.
 Data: <&#224;j              > E0 6A 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002191B905190, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002191B906040, 16 bytes long.
 Data: <                > 18 07 8F 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002191B901740, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002191B906540, 16 bytes long.
 Data: <&#240;               > F0 06 8F 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002191B905AA0, 16 bytes long.
 Data: <&#200;               > C8 06 8F 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002191B905EB0, 16 bytes long.
 Data: <&#160;               > A0 06 8F 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002191B905BE0, 16 bytes long.
 Data: <x               > 78 06 8F 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002191B905910, 16 bytes long.
 Data: <P               > 50 06 8F 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002191B9058C0, 16 bytes long.
 Data: <(               > 28 06 8F 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002191B900F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002191B905DC0, 16 bytes long.
 Data: <                > 00 06 8F 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002191B8F0600, 320 bytes long.
 Data: <&#192;]              > C0 5D 90 1B 19 02 00 00 00 0F 90 1B 19 02 00 00 
{273} normal block at 0x000002191B905C30, 16 bytes long.
 Data: <&#192;j              > C0 6A 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002191B905F50, 16 bytes long.
 Data: < j              > 98 6A 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002191B901C20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002191B905B90, 16 bytes long.
 Data: <pj              > 70 6A 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002191B901B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002191B905B40, 16 bytes long.
 Data: <&#184;i              > B8 69 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002191B905FF0, 16 bytes long.
 Data: < i              > 90 69 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002191B905F00, 16 bytes long.
 Data: <hi              > 68 69 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002191B9063B0, 16 bytes long.
 Data: <@i              > 40 69 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002191B906090, 16 bytes long.
 Data: < i              > 18 69 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002191B906810, 16 bytes long.
 Data: <&#240;h              > F0 68 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002191B9067C0, 16 bytes long.
 Data: < R              > 00 52 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002191B905200, 40 bytes long.
 Data: <&#192;g      &#224;R      > C0 67 90 1B 19 02 00 00 E0 52 90 1B 19 02 00 00 
{259} normal block at 0x000002191B906270, 16 bytes long.
 Data: <&#208;h              > D0 68 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002191B9064F0, 16 bytes long.
 Data: <&#168;h              > A8 68 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002191B901A40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002191B905E60, 16 bytes long.
 Data: < h              > 80 68 90 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002191B906880, 992 bytes long.
 Data: <`^      @       > 60 5E 90 1B 19 02 00 00 40 1A 90 1B 19 02 00 00 
{91} normal block at 0x000002191B9019E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002191B8FD4F0, 16 bytes long.
 Data: < &#219;&#142;             > 90 DB 8E 1B 19 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002191B8EDB90, 40 bytes long.
 Data: <&#240;&#212;      &#224;       > F0 D4 8F 1B 19 02 00 00 E0 19 90 1B 19 02 00 00 
{68} normal block at 0x000002191B8FDC70, 16 bytes long.
 Data: < &#234;&#158;M&#246;           > 80 EA 9E 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002191B8FDAE0, 16 bytes long.
 Data: <@&#233;&#158;M&#246;           > 40 E9 9E 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002191B8FDFE0, 16 bytes long.
 Data: <&#248;W&#155;M&#246;           > F8 57 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002191B8FD400, 16 bytes long.
 Data: <&#216;W&#155;M&#246;           > D8 57 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002191B8FDC20, 16 bytes long.
 Data: <P &#155;M&#246;           > 50 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002191B8FD3B0, 16 bytes long.
 Data: <0 &#155;M&#246;           > 30 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002191B8FDD10, 16 bytes long.
 Data: <&#224; &#155;M&#246;           > E0 02 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002191B8FDBD0, 16 bytes long.
 Data: <  &#155;M&#246;           > 10 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002191B8FDA90, 16 bytes long.
 Data: <p &#155;M&#246;           > 70 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002191B8FD220, 16 bytes long.
 Data: < &#192; M&#246;           > 18 C0 99 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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