Task 38582538

Name HIF2A_A16_A02_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0188_0
Workunit 31546844
Created 13 Dec 2025, 6:55:47 UTC
Sent 13 Dec 2025, 6:55:55 UTC
Report deadline 18 Dec 2025, 6:55:55 UTC
Received 13 Dec 2025, 9:43:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644869
Run time 2 hours 42 min 47 sec
CPU time 2 hours 36 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.98 MB
Peak swap size 9.58 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:01:28 (568): wrapper (7.9.26016): starting
02:01:28 (568): 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
02:01:29 (568): Library/usr/bin/tar.exe exited; CPU time 0.046875
02:01:29 (568): 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
04:43:35 (568): C:/Windows/system32/cmd.exe exited; CPU time 9386.140625
04:43:35 (568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 210887129 bytes.
Dumping objects ->
{3835195} normal block at 0x0000020168E5E2C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000020168E75BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000020168E75B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000020168E75AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000020168E75990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000002016ABF8E00, 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) : {3835107} normal block at 0x0000020168E6FA70, 8 bytes long.
 Data: <  &i    > 00 00 26 69 01 02 00 00 
{3833957} normal block at 0x0000020168E6F110, 8 bytes long.
 Data: < [&#200;j    > 20 5B C8 6A 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020168E62830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020168E64320, 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 0x0000020168E76610, 16 bytes long.
 Data: <&#168;s&#231;h            > A8 73 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020168E765C0, 16 bytes long.
 Data: < s&#231;h            > 80 73 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020168E725E0, 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 0x0000020168E76E30, 16 bytes long.
 Data: <Xs&#231;h            > 58 73 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020168E76520, 16 bytes long.
 Data: <0s&#231;h            > 30 73 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020168E76AC0, 16 bytes long.
 Data: < s&#231;h            > 08 73 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020168E76890, 16 bytes long.
 Data: <&#224;r&#231;h            > E0 72 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020168E75A00, 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 0x0000020168E76BB0, 16 bytes long.
 Data: <8#&#230;h            > 38 23 E6 68 01 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020168E72B20, 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 0x0000020168E760C0, 16 bytes long.
 Data: < #&#230;h            > 10 23 E6 68 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020168E764D0, 16 bytes long.
 Data: <&#232;"&#230;h            > E8 22 E6 68 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020168E76250, 16 bytes long.
 Data: <&#192;"&#230;h            > C0 22 E6 68 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020168E76B60, 16 bytes long.
 Data: < "&#230;h            > 98 22 E6 68 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020168E76480, 16 bytes long.
 Data: <p"&#230;h            > 70 22 E6 68 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020168E76160, 16 bytes long.
 Data: <H"&#230;h            > 48 22 E6 68 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020168E72880, 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 0x0000020168E76570, 16 bytes long.
 Data: < "&#230;h            > 20 22 E6 68 01 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020168E62220, 320 bytes long.
 Data: <pe&#231;h     (&#231;h    > 70 65 E7 68 01 02 00 00 80 28 E7 68 01 02 00 00 
{274} normal block at 0x0000020168E76F70, 16 bytes long.
 Data: <&#192;r&#231;h            > C0 72 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020168E76D40, 16 bytes long.
 Data: < r&#231;h            > 98 72 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020168E72400, 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 0x0000020168E76660, 16 bytes long.
 Data: <pr&#231;h            > 70 72 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020168E72BE0, 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 0x0000020168E767F0, 16 bytes long.
 Data: <&#184;q&#231;h            > B8 71 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020168E76200, 16 bytes long.
 Data: < q&#231;h            > 90 71 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020168E77010, 16 bytes long.
 Data: <hq&#231;h            > 68 71 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020168E76A20, 16 bytes long.
 Data: <@q&#231;h            > 40 71 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020168E761B0, 16 bytes long.
 Data: < q&#231;h            > 18 71 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020168E76C00, 16 bytes long.
 Data: <&#240;p&#231;h            > F0 70 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020168E76FC0, 16 bytes long.
 Data: <&#208;^&#231;h            > D0 5E E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020168E75ED0, 40 bytes long.
 Data: <&#192;o&#231;h     &#142;&#191;j    > C0 6F E7 68 01 02 00 00 00 8E BF 6A 01 02 00 00 
{260} normal block at 0x0000020168E76DE0, 16 bytes long.
 Data: <&#208;p&#231;h            > D0 70 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020168E76ED0, 16 bytes long.
 Data: <&#168;p&#231;h            > A8 70 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020168E727C0, 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 0x0000020168E76390, 16 bytes long.
 Data: < p&#231;h            > 80 70 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020168E77080, 992 bytes long.
 Data: < c&#231;h    &#192;'&#231;h    > 90 63 E7 68 01 02 00 00 C0 27 E7 68 01 02 00 00 
{92} normal block at 0x0000020168E72700, 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 0x0000020168E6F200, 16 bytes long.
 Data: <&#192;"&#231;h            > C0 22 E7 68 01 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020168E722C0, 40 bytes long.
 Data: < &#242;&#230;h     '&#231;h    > 00 F2 E6 68 01 02 00 00 00 27 E7 68 01 02 00 00 
{69} normal block at 0x0000020168E6EE40, 16 bytes long.
 Data: < &#234; 7&#246;           > 80 EA 06 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020168E6F1B0, 16 bytes long.
 Data: <@&#233; 7&#246;           > 40 E9 06 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020168E6F020, 16 bytes long.
 Data: <&#248;W 7&#246;           > F8 57 03 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020168E6EF80, 16 bytes long.
 Data: <&#216;W 7&#246;           > D8 57 03 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020168E6F070, 16 bytes long.
 Data: <P  7&#246;           > 50 04 03 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020168E6F2F0, 16 bytes long.
 Data: <0  7&#246;           > 30 04 03 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020168E6F7A0, 16 bytes long.
 Data: <&#224;  7&#246;           > E0 02 03 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020168E6F4D0, 16 bytes long.
 Data: <   7&#246;           > 10 04 03 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020168E6EEE0, 16 bytes long.
 Data: <p  7&#246;           > 70 04 03 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020168E6F430, 16 bytes long.
 Data: < &#192; 7&#246;           > 18 C0 01 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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