Task 38584698

Name HIF2A_A13_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND0302_1
Workunit 31548084
Created 17 Dec 2025, 21:24:46 UTC
Sent 17 Dec 2025, 21:24:52 UTC
Report deadline 22 Dec 2025, 21:24:52 UTC
Received 18 Dec 2025, 0:57:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626120
Run time 3 hours 30 min 15 sec
CPU time 3 hours 9 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,961.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.48 MB
Peak swap size 6.49 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:26:20 (24744): wrapper (7.9.26016): starting
15:26:20 (24744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A11_0.pdb
QB_A13_A11_0.xml
QB_A13_A11_equil.pdb
QB_A13_A11.inpcrd
QB_A13_A11_input.yaml
QB_A13_A11_mdlambda.pdb
QB_A13_A11_min.pdb
QB_A13_A11_npt.pdb
QB_A13_A11.pdb
QB_A13_A11.prmtop
QB_A13_A11_sys.xml
QB_A13_A11_therm.pdb
run.bat
run.sh
15:26:21 (24744): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:26:21 (24744): 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\17\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\17\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
18:55:47 (24744): C:/Windows/system32/cmd.exe exited; CPU time 11351.687500
18:55:47 (24744): 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: 235543073 bytes.
Dumping objects ->
{3835514} normal block at 0x000001242D40B0B0, 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 0x000001242B684AF0, 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 0x000001242B684CB0, 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 0x000001242B684770, 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 0x000001242B684D90, 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 0x000001242D3FBC00, 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 0x000001242B67D940, 8 bytes long.
 Data: <  &#187;+$   > 00 00 BB 2B 24 01 00 00 
{3833957} normal block at 0x000001242B67DD00, 8 bytes long.
 Data: < &#213;f+$   > 20 D5 66 2B 24 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001242B671090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001242B671B20, 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 0x000001242B685CA0, 16 bytes long.
 Data: < eh+$           > 88 65 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001242B6858E0, 16 bytes long.
 Data: <`eh+$           > 60 65 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001242B681670, 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 0x000001242B685C50, 16 bytes long.
 Data: <8eh+$           > 38 65 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001242B685E80, 16 bytes long.
 Data: < eh+$           > 10 65 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001242B685C00, 16 bytes long.
 Data: <&#232;dh+$           > E8 64 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001242B685520, 16 bytes long.
 Data: <&#192;dh+$           > C0 64 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001242B684BD0, 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 0x000001242B685890, 16 bytes long.
 Data: <&#216;&#178;f+$           > D8 B2 66 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001242B681490, 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 0x000001242B685480, 16 bytes long.
 Data: <&#176;&#178;f+$           > B0 B2 66 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001242B685430, 16 bytes long.
 Data: < &#178;f+$           > 88 B2 66 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001242B685BB0, 16 bytes long.
 Data: <`&#178;f+$           > 60 B2 66 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001242B685B60, 16 bytes long.
 Data: <8&#178;f+$           > 38 B2 66 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001242B685840, 16 bytes long.
 Data: < &#178;f+$           > 10 B2 66 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001242B6859D0, 16 bytes long.
 Data: <&#232;&#177;f+$           > E8 B1 66 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001242B680B30, 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 0x000001242B685ED0, 16 bytes long.
 Data: <&#192;&#177;f+$           > C0 B1 66 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001242B66B1C0, 320 bytes long.
 Data: <&#208;^h+$   0 h+$   > D0 5E 68 2B 24 01 00 00 30 0B 68 2B 24 01 00 00 
{274} normal block at 0x000001242B6857F0, 16 bytes long.
 Data: <&#160;dh+$           > A0 64 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001242B685F70, 16 bytes long.
 Data: <xdh+$           > 78 64 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001242B6813D0, 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 0x000001242B685A20, 16 bytes long.
 Data: <Pdh+$           > 50 64 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001242B681430, 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 0x000001242B685390, 16 bytes long.
 Data: < ch+$           > 98 63 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001242B685750, 16 bytes long.
 Data: <pch+$           > 70 63 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001242B685B10, 16 bytes long.
 Data: <Hch+$           > 48 63 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001242B6852A0, 16 bytes long.
 Data: < ch+$           > 20 63 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001242B685E30, 16 bytes long.
 Data: <&#248;bh+$           > F8 62 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001242B6856B0, 16 bytes long.
 Data: <&#208;bh+$           > D0 62 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001242B685700, 16 bytes long.
 Data: <`Kh+$           > 60 4B 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001242B684B60, 40 bytes long.
 Data: < Wh+$    &#188;?-$   > 00 57 68 2B 24 01 00 00 00 BC 3F 2D 24 01 00 00 
{260} normal block at 0x000001242B685660, 16 bytes long.
 Data: <&#176;bh+$           > B0 62 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001242B685AC0, 16 bytes long.
 Data: < bh+$           > 88 62 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001242B681130, 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 0x000001242B685A70, 16 bytes long.
 Data: <`bh+$           > 60 62 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001242B686260, 992 bytes long.
 Data: <pZh+$   0 h+$   > 70 5A 68 2B 24 01 00 00 30 11 68 2B 24 01 00 00 
{92} normal block at 0x000001242B680770, 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 0x000001242B67CF90, 16 bytes long.
 Data: <&#160; h+$           > A0 06 68 2B 24 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001242B6806A0, 40 bytes long.
 Data: < &#207;g+$   p h+$   > 90 CF 67 2B 24 01 00 00 70 07 68 2B 24 01 00 00 
{69} normal block at 0x000001242B67D8A0, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001242B67DC60, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001242B67D260, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001242B67D7B0, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001242B67DCB0, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001242B67CF40, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001242B67D2B0, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001242B67DE40, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001242B67DAD0, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001242B67DDF0, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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