Task 38581850

Name HIF2A_A41_A42_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND2038_0
Workunit 31546254
Created 12 Dec 2025, 16:20:00 UTC
Sent 12 Dec 2025, 16:20:10 UTC
Report deadline 17 Dec 2025, 16:20:10 UTC
Received 12 Dec 2025, 22:56:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622154
Run time 2 hours 51 min 59 sec
CPU time 2 hours 42 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,723.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.43 MB
Peak swap size 6.51 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:03:21 (193124): wrapper (7.9.26016): starting
13:03:21 (193124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A42_0.pdb
QB_A41_A42_0.xml
QB_A41_A42_equil.pdb
QB_A41_A42.inpcrd
QB_A41_A42_input.yaml
QB_A41_A42_mdlambda.pdb
QB_A41_A42_min.pdb
QB_A41_A42_npt.pdb
QB_A41_A42.pdb
QB_A41_A42.prmtop
QB_A41_A42_sys.xml
QB_A41_A42_therm.pdb
run.bat
run.sh
13:03:22 (193124): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:03:22 (193124): 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\0\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\0\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
15:55:23 (193124): C:/Windows/system32/cmd.exe exited; CPU time 9728.500000
15:55:23 (193124): 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: 204478889 bytes.
Dumping objects ->
{3835286} normal block at 0x000002630CB15A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000002630CB15750, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000002630CB15E50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835253} normal block at 0x000002630CB15D00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000002630CB15980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835211} normal block at 0x000002630E779900, 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) : {3835198} normal block at 0x000002630CB0E2F0, 8 bytes long.
 Data: <  &#170; c   > 00 00 AA 0C 63 02 00 00 
{3833961} normal block at 0x000002630CB0E390, 8 bytes long.
 Data: <p&#221;&#175; c   > 70 DD AF 0C 63 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002630CB012A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002630CB01F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002630CB16B30, 16 bytes long.
 Data: <Hv&#177; c           > 48 76 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002630CB16E00, 16 bytes long.
 Data: < v&#177; c           > 20 76 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002630CB10A10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002630CB17260, 16 bytes long.
 Data: <&#248;u&#177; c           > F8 75 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002630CB17210, 16 bytes long.
 Data: <&#208;u&#177; c           > D0 75 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002630CB16A90, 16 bytes long.
 Data: <&#168;u&#177; c           > A8 75 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002630CB16D10, 16 bytes long.
 Data: < u&#177; c           > 80 75 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002630CB15DE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002630CB16860, 16 bytes long.
 Data: <&#168; &#176; c           > A8 0D B0 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002630CB107D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002630CB170D0, 16 bytes long.
 Data: <  &#176; c           > 80 0D B0 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002630CB16810, 16 bytes long.
 Data: <X &#176; c           > 58 0D B0 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002630CB16E50, 16 bytes long.
 Data: <0 &#176; c           > 30 0D B0 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002630CB16AE0, 16 bytes long.
 Data: <  &#176; c           > 08 0D B0 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002630CB16BD0, 16 bytes long.
 Data: <&#224; &#176; c           > E0 0C B0 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002630CB16FE0, 16 bytes long.
 Data: <&#184; &#176; c           > B8 0C B0 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002630CB10C50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002630CB16A40, 16 bytes long.
 Data: <  &#176; c           > 90 0C B0 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002630CB00C90, 320 bytes long.
 Data: <@j&#177; c   P &#177; c   > 40 6A B1 0C 63 02 00 00 50 0C B1 0C 63 02 00 00 
{276} normal block at 0x000002630CB16590, 16 bytes long.
 Data: <`u&#177; c           > 60 75 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002630CB16B80, 16 bytes long.
 Data: <8u&#177; c           > 38 75 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002630CB102F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002630CB172B0, 16 bytes long.
 Data: < u&#177; c           > 10 75 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002630CB109B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002630CB169F0, 16 bytes long.
 Data: <Xt&#177; c           > 58 74 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002630CB167C0, 16 bytes long.
 Data: <0t&#177; c           > 30 74 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002630CB16DB0, 16 bytes long.
 Data: < t&#177; c           > 08 74 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002630CB16D60, 16 bytes long.
 Data: <&#224;s&#177; c           > E0 73 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002630CB16F40, 16 bytes long.
 Data: <&#184;s&#177; c           > B8 73 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002630CB16450, 16 bytes long.
 Data: < s&#177; c           > 90 73 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002630CB16950, 16 bytes long.
 Data: <p]&#177; c           > 70 5D B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002630CB15D70, 40 bytes long.
 Data: <Pi&#177; c     w c   > 50 69 B1 0C 63 02 00 00 00 99 77 0E 63 02 00 00 
{262} normal block at 0x000002630CB16400, 16 bytes long.
 Data: <ps&#177; c           > 70 73 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002630CB169A0, 16 bytes long.
 Data: <Hs&#177; c           > 48 73 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002630CB111F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002630CB171C0, 16 bytes long.
 Data: < s&#177; c           > 20 73 B1 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002630CB17320, 992 bytes long.
 Data: <&#192;q&#177; c   &#240; &#177; c   > C0 71 B1 0C 63 02 00 00 F0 11 B1 0C 63 02 00 00 
{94} normal block at 0x000002630CB10830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002630CB0DC60, 16 bytes long.
 Data: <&#208;&#216;&#175; c           > D0 D8 AF 0C 63 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002630CAFD8D0, 40 bytes long.
 Data: <`&#220;&#176; c   0 &#177; c   > 60 DC B0 0C 63 02 00 00 30 08 B1 0C 63 02 00 00 
{71} normal block at 0x000002630CB0E840, 16 bytes long.
 Data: < &#234; D&#246;           > 80 EA 81 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002630CB0DF30, 16 bytes long.
 Data: <@&#233; D&#246;           > 40 E9 81 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002630CB0E200, 16 bytes long.
 Data: <&#248;W~D&#246;           > F8 57 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002630CB0E110, 16 bytes long.
 Data: <&#216;W~D&#246;           > D8 57 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002630CB0DFD0, 16 bytes long.
 Data: <P ~D&#246;           > 50 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002630CB0E7F0, 16 bytes long.
 Data: <0 ~D&#246;           > 30 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002630CB0E700, 16 bytes long.
 Data: <&#224; ~D&#246;           > E0 02 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002630CB0DDA0, 16 bytes long.
 Data: <  ~D&#246;           > 10 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002630CB0E750, 16 bytes long.
 Data: <p ~D&#246;           > 70 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002630CB0E4D0, 16 bytes long.
 Data: < &#192;|D&#246;           > 18 C0 7C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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