Task 38582571

Name HIF2A_A35_A16_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0375_0
Workunit 31546868
Created 13 Dec 2025, 7:31:36 UTC
Sent 13 Dec 2025, 7:31:46 UTC
Report deadline 18 Dec 2025, 7:31:46 UTC
Received 13 Dec 2025, 9:50:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 2 hours 1 min 6 sec
CPU time 1 hours 33 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,387.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 494.28 MB
Peak swap size 8.13 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:49:30 (6180): wrapper (7.9.26016): starting
08:49:30 (6180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A16_0.pdb
QB_A35_A16_0.xml
QB_A35_A16_equil.pdb
QB_A35_A16.inpcrd
QB_A35_A16_input.yaml
QB_A35_A16_mdlambda.pdb
QB_A35_A16_min.pdb
QB_A35_A16_npt.pdb
QB_A35_A16.pdb
QB_A35_A16.prmtop
QB_A35_A16_sys.xml
QB_A35_A16_therm.pdb
run.bat
run.sh
08:49:31 (6180): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:49:31 (6180): 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
10:49:57 (6180): C:/Windows/system32/cmd.exe exited; CPU time 5592.156250
10:49:57 (6180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 97611055 bytes.
Dumping objects ->
{3835237} normal block at 0x0000024B312554C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000024B31255450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000024B31255300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835204} normal block at 0x0000024B31255530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000024B31255290, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835162} normal block at 0x0000024B330A4070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000024B330549C0, 235 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) : {3835148} normal block at 0x0000024B3124CFA0, 8 bytes long.
 Data: <   1K   > 00 00 1E 31 4B 02 00 00 
{3834555} normal block at 0x0000024B330543D0, 235 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 0x0000024B3124CF00, 8 bytes long.
 Data: < &#215;#1K   > 10 D7 23 31 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024B31241C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024B3123EEF0, 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 0x0000024B31256650, 16 bytes long.
 Data: <&#200;k%1K           > C8 6B 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024B312560B0, 16 bytes long.
 Data: <&#160;k%1K           > A0 6B 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024B312510D0, 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 0x0000024B312563D0, 16 bytes long.
 Data: <xk%1K           > 78 6B 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024B312565B0, 16 bytes long.
 Data: <Pk%1K           > 50 6B 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024B31255FC0, 16 bytes long.
 Data: <(k%1K           > 28 6B 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024B31255D90, 16 bytes long.
 Data: < k%1K           > 00 6B 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024B312555A0, 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 0x0000024B312561F0, 16 bytes long.
 Data: <X $1K           > 58 01 24 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024B31251910, 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 0x0000024B31255B10, 16 bytes long.
 Data: <0 $1K           > 30 01 24 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024B31255F20, 16 bytes long.
 Data: <  $1K           > 08 01 24 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024B312566F0, 16 bytes long.
 Data: <&#224; $1K           > E0 00 24 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B31256290, 16 bytes long.
 Data: <&#184; $1K           > B8 00 24 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024B312567E0, 16 bytes long.
 Data: <  $1K           > 90 00 24 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024B31256240, 16 bytes long.
 Data: <h $1K           > 68 00 24 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024B312516D0, 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 0x0000024B31256150, 16 bytes long.
 Data: <@ $1K           > 40 00 24 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024B31240040, 320 bytes long.
 Data: <Pa%1K   &#208; %1K   > 50 61 25 31 4B 02 00 00 D0 16 25 31 4B 02 00 00 
{274} normal block at 0x0000024B31255AC0, 16 bytes long.
 Data: <&#224;j%1K           > E0 6A 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024B31255E80, 16 bytes long.
 Data: <&#184;j%1K           > B8 6A 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024B31251670, 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 0x0000024B31256790, 16 bytes long.
 Data: < j%1K           > 90 6A 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024B312514F0, 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 0x0000024B31255A20, 16 bytes long.
 Data: <&#216;i%1K           > D8 69 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024B31255ED0, 16 bytes long.
 Data: <&#176;i%1K           > B0 69 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B31256380, 16 bytes long.
 Data: < i%1K           > 88 69 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024B31256510, 16 bytes long.
 Data: <`i%1K           > 60 69 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024B31255C50, 16 bytes long.
 Data: <8i%1K           > 38 69 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024B31256330, 16 bytes long.
 Data: < i%1K           > 10 69 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024B31255C00, 16 bytes long.
 Data: < V%1K           > 80 56 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024B31255680, 40 bytes long.
 Data: < \%1K   p@ 3K   > 00 5C 25 31 4B 02 00 00 70 40 0A 33 4B 02 00 00 
{260} normal block at 0x0000024B31255E30, 16 bytes long.
 Data: <&#240;h%1K           > F0 68 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024B31255F70, 16 bytes long.
 Data: <&#200;h%1K           > C8 68 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024B31251310, 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 0x0000024B31255CA0, 16 bytes long.
 Data: <&#160;h%1K           > A0 68 25 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024B312568A0, 992 bytes long.
 Data: <&#160;\%1K     %1K   > A0 5C 25 31 4B 02 00 00 10 13 25 31 4B 02 00 00 
{92} normal block at 0x0000024B31250BF0, 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 0x0000024B3124DE50, 16 bytes long.
 Data: < &#198;#1K           > 10 C6 23 31 4B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024B3123C610, 40 bytes long.
 Data: <P&#222;$1K   &#240; %1K   > 50 DE 24 31 4B 02 00 00 F0 0B 25 31 4B 02 00 00 
{69} normal block at 0x0000024B3124DE00, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024B3124D180, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B3124CF50, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B3124D130, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B3124D0E0, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024B3124D720, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024B3124DA90, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024B3124D900, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024B3124DDB0, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024B3124D8B0, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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