Task 38582843

Name HIF2A_A05_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND9395_0
Workunit 31547082
Created 13 Dec 2025, 12:55:44 UTC
Sent 13 Dec 2025, 12:55:47 UTC
Report deadline 18 Dec 2025, 12:55:47 UTC
Received 13 Dec 2025, 18:49:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 5 hours 46 min 4 sec
CPU time 5 hours 19 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,331.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.04 MB
Peak swap size 6.61 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:57:57 (9916): wrapper (7.9.26016): starting
04:57:57 (9916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12_equil.pdb
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12_mdlambda.pdb
QB_A05_A12_min.pdb
QB_A05_A12_npt.pdb
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
QB_A05_A12_therm.pdb
run.bat
run.sh
04:57:59 (9916): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:57:59 (9916): 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\6\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\6\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
10:48:20 (9916): C:/Windows/system32/cmd.exe exited; CPU time 19186.656250
10:48:20 (9916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 297805239 bytes.
Dumping objects ->
{3835576} normal block at 0x000001B24D813FF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001B24D813F80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001B24D814140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001B24D814680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001B24D8145A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001B24F687540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000001B24D800B00, 235 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) : {3835487} normal block at 0x000001B24D80D280, 8 bytes long.
 Data: <  &#210;M&#178;   > 00 00 D2 4D B2 01 00 00 
{3834706} normal block at 0x000001B24D7FCE00, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001B24D80C970, 8 bytes long.
 Data: <P &#131;M&#178;   > 50 99 83 4D B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B24D801880, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B24D7FC680, 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 0x000001B24D8150E0, 16 bytes long.
 Data: <x^ M&#178;           > 78 5E 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B24D815040, 16 bytes long.
 Data: <P^ M&#178;           > 50 5E 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B24D8107E0, 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 0x000001B24D814FF0, 16 bytes long.
 Data: <(^ M&#178;           > 28 5E 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B24D815450, 16 bytes long.
 Data: < ^ M&#178;           > 00 5E 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B24D814F50, 16 bytes long.
 Data: <&#216;] M&#178;           > D8 5D 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B24D815770, 16 bytes long.
 Data: <&#176;] M&#178;           > B0 5D 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B24D8141B0, 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 0x000001B24D815400, 16 bytes long.
 Data: <&#184;&#178; M&#178;           > B8 B2 7F 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B24D810CC0, 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 0x000001B24D814F00, 16 bytes long.
 Data: < &#178; M&#178;           > 90 B2 7F 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B24D8155E0, 16 bytes long.
 Data: <h&#178; M&#178;           > 68 B2 7F 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B24D814EB0, 16 bytes long.
 Data: <@&#178; M&#178;           > 40 B2 7F 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B24D814E10, 16 bytes long.
 Data: < &#178; M&#178;           > 18 B2 7F 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B24D814DC0, 16 bytes long.
 Data: <&#240;&#177; M&#178;           > F0 B1 7F 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B24D8157C0, 16 bytes long.
 Data: <&#200;&#177; M&#178;           > C8 B1 7F 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B24D810420, 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 0x000001B24D814D70, 16 bytes long.
 Data: <&#160;&#177; M&#178;           > A0 B1 7F 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B24D7FB1A0, 320 bytes long.
 Data: <pM M&#178;      M&#178;   > 70 4D 81 4D B2 01 00 00 20 04 81 4D B2 01 00 00 
{273} normal block at 0x000001B24D815090, 16 bytes long.
 Data: < ] M&#178;           > 90 5D 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B24D8156D0, 16 bytes long.
 Data: <h] M&#178;           > 68 5D 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B24D810360, 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 0x000001B24D814D20, 16 bytes long.
 Data: <@] M&#178;           > 40 5D 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B24D810120, 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 0x000001B24D815900, 16 bytes long.
 Data: < \ M&#178;           > 88 5C 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B24D814C80, 16 bytes long.
 Data: <`\ M&#178;           > 60 5C 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B24D814CD0, 16 bytes long.
 Data: <8\ M&#178;           > 38 5C 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B24D814C30, 16 bytes long.
 Data: < \ M&#178;           > 10 5C 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B24D814BE0, 16 bytes long.
 Data: <&#232;[ M&#178;           > E8 5B 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B24D8159F0, 16 bytes long.
 Data: <&#192;[ M&#178;           > C0 5B 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B24D814B90, 16 bytes long.
 Data: < C M&#178;           > 00 43 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B24D814300, 40 bytes long.
 Data: < K M&#178;   @uhO&#178;   > 90 4B 81 4D B2 01 00 00 40 75 68 4F B2 01 00 00 
{259} normal block at 0x000001B24D815AE0, 16 bytes long.
 Data: <&#160;[ M&#178;           > A0 5B 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B24D814E60, 16 bytes long.
 Data: <x[ M&#178;           > 78 5B 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B24D810B40, 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 0x000001B24D814FA0, 16 bytes long.
 Data: <P[ M&#178;           > 50 5B 81 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B24D815B50, 992 bytes long.
 Data: <&#160;O M&#178;   @  M&#178;   > A0 4F 81 4D B2 01 00 00 40 0B 81 4D B2 01 00 00 
{91} normal block at 0x000001B24D810F00, 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 0x000001B24D80D0F0, 16 bytes long.
 Data: <&#240;L M&#178;           > F0 4C 80 4D B2 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B24D804CF0, 40 bytes long.
 Data: <&#240;&#208; M&#178;      M&#178;   > F0 D0 80 4D B2 01 00 00 00 0F 81 4D B2 01 00 00 
{68} normal block at 0x000001B24D80CA60, 16 bytes long.
 Data: < &#234;aw&#246;           > 80 EA 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B24D80D780, 16 bytes long.
 Data: <@&#233;aw&#246;           > 40 E9 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B24D80D730, 16 bytes long.
 Data: <&#248;W^w&#246;           > F8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B24D80D6E0, 16 bytes long.
 Data: <&#216;W^w&#246;           > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B24D80C920, 16 bytes long.
 Data: <P ^w&#246;           > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B24D80CE70, 16 bytes long.
 Data: <0 ^w&#246;           > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B24D80D410, 16 bytes long.
 Data: <&#224; ^w&#246;           > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B24D80D690, 16 bytes long.
 Data: <  ^w&#246;           > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B24D80D370, 16 bytes long.
 Data: <p ^w&#246;           > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B24D80D320, 16 bytes long.
 Data: < &#192;\w&#246;           > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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