Task 38583405

Name HIF2A_A24_A13_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND8920_0
Workunit 31547541
Created 14 Dec 2025, 4:00:51 UTC
Sent 14 Dec 2025, 4:00:53 UTC
Report deadline 19 Dec 2025, 4:00:53 UTC
Received 14 Dec 2025, 9:06:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 2 hours 27 min 54 sec
CPU time 2 hours 26 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.65 MB
Peak swap size 6.57 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:39:32 (160648): wrapper (7.9.26016): starting
07:39:32 (160648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13_equil.pdb
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13_mdlambda.pdb
QB_A24_A13_min.pdb
QB_A24_A13_npt.pdb
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
QB_A24_A13_therm.pdb
run.bat
run.sh
07:39:33 (160648): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:39:33 (160648): 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\19\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\19\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
10:06:16 (160648): C:/Windows/system32/cmd.exe exited; CPU time 8772.265625
10:06:16 (160648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 172214745 bytes.
Dumping objects ->
{3835260} normal block at 0x000001A242606EB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001A2426071C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001A242606AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001A242607150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001A2426067B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001A2440BCC50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001A24415A110, 141 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) : {3835171} normal block at 0x000001A2425D8AA0, 8 bytes long.
 Data: <  ZB&#162;   > 00 00 5A 42 A2 01 00 00 
{3834557} normal block at 0x000001A24415A1E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001A2425D8A50, 8 bytes long.
 Data: <   D&#162;   > 10 8D 15 44 A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A2425DE3C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A2425C6350, 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 0x000001A2425E33A0, 16 bytes long.
 Data: <hB^B&#162;           > 68 42 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A2425E3350, 16 bytes long.
 Data: <@B^B&#162;           > 40 42 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A2425DD320, 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 0x000001A2425E2EA0, 16 bytes long.
 Data: < B^B&#162;           > 18 42 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A2425E2E00, 16 bytes long.
 Data: <&#240;A^B&#162;           > F0 41 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A2425E3530, 16 bytes long.
 Data: <&#200;A^B&#162;           > C8 41 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A2425E3300, 16 bytes long.
 Data: <&#160;A^B&#162;           > A0 41 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A2425DEDD0, 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 0x000001A2425E3620, 16 bytes long.
 Data: <8&#195;\B&#162;           > 38 C3 5C 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A2425DD2C0, 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 0x000001A2425E2DB0, 16 bytes long.
 Data: < &#195;\B&#162;           > 10 C3 5C 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2425E2D60, 16 bytes long.
 Data: <&#232;&#194;\B&#162;           > E8 C2 5C 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A2425E38F0, 16 bytes long.
 Data: <&#192;&#194;\B&#162;           > C0 C2 5C 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A2425E2D10, 16 bytes long.
 Data: < &#194;\B&#162;           > 98 C2 5C 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A2425E3AD0, 16 bytes long.
 Data: <p&#194;\B&#162;           > 70 C2 5C 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2425E3260, 16 bytes long.
 Data: <H&#194;\B&#162;           > 48 C2 5C 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A2425DD440, 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 0x000001A2425E3210, 16 bytes long.
 Data: < &#194;\B&#162;           > 20 C2 5C 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A2425CC220, 320 bytes long.
 Data: < 2^B&#162;   @&#212;]B&#162;   > 10 32 5E 42 A2 01 00 00 40 D4 5D 42 A2 01 00 00 
{274} normal block at 0x000001A2425E3850, 16 bytes long.
 Data: < A^B&#162;           > 80 41 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A2425E2CC0, 16 bytes long.
 Data: <XA^B&#162;           > 58 41 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A2425DD260, 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 0x000001A2425E2C70, 16 bytes long.
 Data: <0A^B&#162;           > 30 41 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A2425DD3E0, 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 0x000001A2425E3990, 16 bytes long.
 Data: <x@^B&#162;           > 78 40 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A2425E2EF0, 16 bytes long.
 Data: <P@^B&#162;           > 50 40 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A2425E2C20, 16 bytes long.
 Data: <(@^B&#162;           > 28 40 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2425E3940, 16 bytes long.
 Data: < @^B&#162;           > 00 40 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A2425E3080, 16 bytes long.
 Data: <&#216;?^B&#162;           > D8 3F 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A2425E2B80, 16 bytes long.
 Data: <&#176;?^B&#162;           > B0 3F 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A2425E30D0, 16 bytes long.
 Data: < &#239;]B&#162;           > 20 EF 5D 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A2425DEF20, 40 bytes long.
 Data: <&#208;0^B&#162;   P&#204; D&#162;   > D0 30 5E 42 A2 01 00 00 50 CC 0B 44 A2 01 00 00 
{260} normal block at 0x000001A2425E3800, 16 bytes long.
 Data: < ?^B&#162;           > 90 3F 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A2425E38A0, 16 bytes long.
 Data: <h?^B&#162;           > 68 3F 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A2425DCB40, 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 0x000001A2425E31C0, 16 bytes long.
 Data: <@?^B&#162;           > 40 3F 5E 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A2425E3F40, 992 bytes long.
 Data: <&#192;1^B&#162;   @&#203;]B&#162;   > C0 31 5E 42 A2 01 00 00 40 CB 5D 42 A2 01 00 00 
{92} normal block at 0x000001A2425DD860, 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 0x000001A2425D8050, 16 bytes long.
 Data: <p&#233;]B&#162;           > 70 E9 5D 42 A2 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A2425DE970, 40 bytes long.
 Data: <P ]B&#162;   `&#216;]B&#162;   > 50 80 5D 42 A2 01 00 00 60 D8 5D 42 A2 01 00 00 
{69} normal block at 0x000001A2425D8780, 16 bytes long.
 Data: < &#234;2&#151;&#247;           > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A2425D7FB0, 16 bytes long.
 Data: <@&#233;2&#151;&#247;           > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A2425D8190, 16 bytes long.
 Data: <&#248;W/&#151;&#247;           > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A2425D7EC0, 16 bytes long.
 Data: <&#216;W/&#151;&#247;           > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A2425D88C0, 16 bytes long.
 Data: <P /&#151;&#247;           > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A2425D8730, 16 bytes long.
 Data: <0 /&#151;&#247;           > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A2425D8870, 16 bytes long.
 Data: <&#224; /&#151;&#247;           > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A2425D8A00, 16 bytes long.
 Data: <  /&#151;&#247;           > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A2425D8690, 16 bytes long.
 Data: <p /&#151;&#247;           > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A2425D8910, 16 bytes long.
 Data: < &#192;-&#151;&#247;           > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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