Task 38582718

Name HIF2A_A17_A16_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND6985_0
Workunit 31546986
Created 13 Dec 2025, 10:21:53 UTC
Sent 13 Dec 2025, 10:21:59 UTC
Report deadline 18 Dec 2025, 10:21:59 UTC
Received 13 Dec 2025, 13:19:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646261
Run time 2 hours 3 min 26 sec
CPU time 2 hours 3 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 39,046.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.05 MB
Peak swap size 12.67 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:19:23 (233148): wrapper (7.9.26016): starting
12:19:23 (233148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16_equil.pdb
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16_mdlambda.pdb
QB_A17_A16_min.pdb
QB_A17_A16_npt.pdb
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
QB_A17_A16_therm.pdb
run.bat
run.sh
12:19:24 (233148): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:19:24 (233148): 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
14:19:30 (233148): C:/Windows/system32/cmd.exe exited; CPU time 7406.046875
14:19:30 (233148): 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: 129236583 bytes.
Dumping objects ->
{3835514} normal block at 0x0000020145013420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000020143324A30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x0000020143324F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x0000020143324CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000020143324DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x0000020144FB5400, 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) : {3835426} normal block at 0x000002014331DD20, 8 bytes long.
 Data: <  -C    > 00 00 2D 43 01 02 00 00 
{3833961} normal block at 0x000002014331DBE0, 8 bytes long.
 Data: < 9 E    > 20 39 04 45 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020143311690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020143311EC0, 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 0x0000020143325760, 16 bytes long.
 Data: <hc2C            > 68 63 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020143325210, 16 bytes long.
 Data: <@c2C            > 40 63 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002014331F9D0, 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 0x0000020143325CB0, 16 bytes long.
 Data: < c2C            > 18 63 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020143325B20, 16 bytes long.
 Data: <&#240;b2C            > F0 62 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000201433254E0, 16 bytes long.
 Data: <&#200;b2C            > C8 62 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020143325A80, 16 bytes long.
 Data: <&#160;b2C            > A0 62 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020143324E20, 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 0x0000020143325FD0, 16 bytes long.
 Data: <8&#245;0C            > 38 F5 30 43 01 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020143320210, 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 0x0000020143325800, 16 bytes long.
 Data: < &#245;0C            > 10 F5 30 43 01 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020143325490, 16 bytes long.
 Data: <&#232;&#244;0C            > E8 F4 30 43 01 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020143325A30, 16 bytes long.
 Data: <&#192;&#244;0C            > C0 F4 30 43 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000201433258A0, 16 bytes long.
 Data: < &#244;0C            > 98 F4 30 43 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020143325670, 16 bytes long.
 Data: <p&#244;0C            > 70 F4 30 43 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020143325300, 16 bytes long.
 Data: <H&#244;0C            > 48 F4 30 43 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020143320450, 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 0x0000020143325AD0, 16 bytes long.
 Data: < &#244;0C            > 20 F4 30 43 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002014330F420, 320 bytes long.
 Data: <&#208;Z2C    P 2C    > D0 5A 32 43 01 02 00 00 50 04 32 43 01 02 00 00 
{276} normal block at 0x0000020143325350, 16 bytes long.
 Data: < b2C            > 80 62 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000201433259E0, 16 bytes long.
 Data: <Xb2C            > 58 62 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000201433203F0, 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 0x0000020143325F80, 16 bytes long.
 Data: <0b2C            > 30 62 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000201433201B0, 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 0x00000201433257B0, 16 bytes long.
 Data: <xa2C            > 78 61 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020143325F30, 16 bytes long.
 Data: <Pa2C            > 50 61 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020143325440, 16 bytes long.
 Data: <(a2C            > 28 61 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020143325940, 16 bytes long.
 Data: < a2C            > 00 61 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020143325850, 16 bytes long.
 Data: <&#216;`2C            > D8 60 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020143325620, 16 bytes long.
 Data: <&#176;`2C            > B0 60 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020143325710, 16 bytes long.
 Data: <&#224;H2C            > E0 48 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000201433248E0, 40 bytes long.
 Data: < W2C     T&#251;D    > 10 57 32 43 01 02 00 00 00 54 FB 44 01 02 00 00 
{262} normal block at 0x0000020143325B70, 16 bytes long.
 Data: < `2C            > 90 60 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000201433250D0, 16 bytes long.
 Data: <h`2C            > 68 60 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020143320390, 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 0x00000201433252B0, 16 bytes long.
 Data: <@`2C            > 40 60 32 43 01 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020143326040, 992 bytes long.
 Data: <&#176;R2C      2C    > B0 52 32 43 01 02 00 00 90 03 32 43 01 02 00 00 
{94} normal block at 0x0000020143320150, 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 0x000002014331D960, 16 bytes long.
 Data: < &#230;0C            > 00 E6 30 43 01 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002014330E600, 40 bytes long.
 Data: <`&#217;1C    P 2C    > 60 D9 31 43 01 02 00 00 50 01 32 43 01 02 00 00 
{71} normal block at 0x000002014331E180, 16 bytes long.
 Data: < &#234; %&#247;           > 80 EA 20 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002014331DFF0, 16 bytes long.
 Data: <@&#233; %&#247;           > 40 E9 20 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002014331D8C0, 16 bytes long.
 Data: <&#248;W %&#247;           > F8 57 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002014331E090, 16 bytes long.
 Data: <&#216;W %&#247;           > D8 57 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002014331E220, 16 bytes long.
 Data: <P  %&#247;           > 50 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002014331D690, 16 bytes long.
 Data: <0  %&#247;           > 30 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002014331D5F0, 16 bytes long.
 Data: <&#224;  %&#247;           > E0 02 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002014331D500, 16 bytes long.
 Data: <   %&#247;           > 10 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002014331E450, 16 bytes long.
 Data: <p  %&#247;           > 70 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002014331E270, 16 bytes long.
 Data: < &#192; %&#247;           > 18 C0 1B 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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