Task 38581971

Name HIF2A_A41_A18_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND3029_1
Workunit 31546265
Created 12 Dec 2025, 18:10:04 UTC
Sent 12 Dec 2025, 18:10:07 UTC
Report deadline 17 Dec 2025, 18:10:07 UTC
Received 13 Dec 2025, 9:46:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 4 hours 31 min 29 sec
CPU time 4 hours 31 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.96 MB
Peak swap size 12.50 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:13:14 (36200): wrapper (7.9.26016): starting
06:13:14 (36200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A18_0.pdb
QB_A41_A18_0.xml
QB_A41_A18_equil.pdb
QB_A41_A18.inpcrd
QB_A41_A18_input.yaml
QB_A41_A18_mdlambda.pdb
QB_A41_A18_min.pdb
QB_A41_A18_npt.pdb
QB_A41_A18.pdb
QB_A41_A18.prmtop
QB_A41_A18_sys.xml
QB_A41_A18_therm.pdb
run.bat
run.sh
06:13:15 (36200): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:13:15 (36200): 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 'L:\BOINCProjects\slots\13\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 'L:\BOINCProjects\slots\13\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
10:44:45 (36200): C:/Windows/system32/cmd.exe exited; CPU time 16289.937500
10:44:45 (36200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
192 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: 347243481 bytes.
Dumping objects ->
{3835259} normal block at 0x000001E4890E53C0, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835248} normal block at 0x000001E48AE854E0, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835237} normal block at 0x000001E48AE857E0, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835226} normal block at 0x000001E48AE85900, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835215} normal block at 0x000001E4890E5350, 48 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835184} normal block at 0x000001E4890E52E0, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835171} normal block at 0x000001E4890DD1D0, 8 bytes long.
 Data: <  e&#137;&#228;   > 00 00 65 89 E4 01 00 00 
{3833955} normal block at 0x000001E4890DD8B0, 8 bytes long.
 Data: <&#208;&#214; &#137;&#228;   > D0 D6 0C 89 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E4890D1390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E4890D1AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E4890E6090, 16 bytes long.
 Data: <&#168;k &#137;&#228;           > A8 6B 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4890E5C30, 16 bytes long.
 Data: < k &#137;&#228;           > 80 6B 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E4890E1C80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E4890E5F00, 16 bytes long.
 Data: <Xk &#137;&#228;           > 58 6B 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E4890E5EB0, 16 bytes long.
 Data: <0k &#137;&#228;           > 30 6B 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E4890E65E0, 16 bytes long.
 Data: < k &#137;&#228;           > 08 6B 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E4890E5BE0, 16 bytes long.
 Data: <&#224;j &#137;&#228;           > E0 6A 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E4890E56D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E4890E5CD0, 16 bytes long.
 Data: <   &#137;&#228;           > 18 07 0D 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E4890E19E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E4890E5AA0, 16 bytes long.
 Data: <&#240;  &#137;&#228;           > F0 06 0D 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E4890E5A50, 16 bytes long.
 Data: <&#200;  &#137;&#228;           > C8 06 0D 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E4890E5FF0, 16 bytes long.
 Data: <&#160;  &#137;&#228;           > A0 06 0D 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4890E6590, 16 bytes long.
 Data: <x  &#137;&#228;           > 78 06 0D 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E4890E5B90, 16 bytes long.
 Data: <P  &#137;&#228;           > 50 06 0D 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E4890E5A00, 16 bytes long.
 Data: <(  &#137;&#228;           > 28 06 0D 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E4890E16E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E4890E5AF0, 16 bytes long.
 Data: <   &#137;&#228;           > 00 06 0D 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E4890D0600, 320 bytes long.
 Data: <&#240;Z &#137;&#228;   &#224;  &#137;&#228;   > F0 5A 0E 89 E4 01 00 00 E0 16 0E 89 E4 01 00 00 
{273} normal block at 0x000001E4890E63B0, 16 bytes long.
 Data: <&#192;j &#137;&#228;           > C0 6A 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E4890E59B0, 16 bytes long.
 Data: < j &#137;&#228;           > 98 6A 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E4890E1980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E4890E6540, 16 bytes long.
 Data: <pj &#137;&#228;           > 70 6A 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E4890E0FC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E4890E61D0, 16 bytes long.
 Data: <&#184;i &#137;&#228;           > B8 69 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E4890E5FA0, 16 bytes long.
 Data: < i &#137;&#228;           > 90 69 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E4890E6040, 16 bytes long.
 Data: <hi &#137;&#228;           > 68 69 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E4890E60E0, 16 bytes long.
 Data: <@i &#137;&#228;           > 40 69 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E4890E5C80, 16 bytes long.
 Data: < i &#137;&#228;           > 18 69 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E4890E6310, 16 bytes long.
 Data: <&#240;h &#137;&#228;           > F0 68 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E4890E66D0, 16 bytes long.
 Data: <@W &#137;&#228;           > 40 57 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E4890E5740, 40 bytes long.
 Data: <&#208;f &#137;&#228;   &#224;R &#137;&#228;   > D0 66 0E 89 E4 01 00 00 E0 52 0E 89 E4 01 00 00 
{259} normal block at 0x000001E4890E5960, 16 bytes long.
 Data: <&#208;h &#137;&#228;           > D0 68 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E4890E67C0, 16 bytes long.
 Data: <&#168;h &#137;&#228;           > A8 68 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E4890E1920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E4890E5F50, 16 bytes long.
 Data: < h &#137;&#228;           > 80 68 0E 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E4890E6880, 992 bytes long.
 Data: <P_ &#137;&#228;      &#137;&#228;   > 50 5F 0E 89 E4 01 00 00 20 19 0E 89 E4 01 00 00 
{91} normal block at 0x000001E4890E1BC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E4890DD590, 16 bytes long.
 Data: < &#219; &#137;&#228;           > 90 DB 0C 89 E4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E4890CDB90, 40 bytes long.
 Data: < &#213; &#137;&#228;   &#192;  &#137;&#228;   > 90 D5 0D 89 E4 01 00 00 C0 1B 0E 89 E4 01 00 00 
{68} normal block at 0x000001E4890DDEF0, 16 bytes long.
 Data: < &#234;&#158;M&#246;           > 80 EA 9E 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E4890DD9A0, 16 bytes long.
 Data: <@&#233;&#158;M&#246;           > 40 E9 9E 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E4890DDD60, 16 bytes long.
 Data: <&#248;W&#155;M&#246;           > F8 57 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E4890DD3B0, 16 bytes long.
 Data: <&#216;W&#155;M&#246;           > D8 57 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E4890DD720, 16 bytes long.
 Data: <P &#155;M&#246;           > 50 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4890DD950, 16 bytes long.
 Data: <0 &#155;M&#246;           > 30 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E4890DD4F0, 16 bytes long.
 Data: <&#224; &#155;M&#246;           > E0 02 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4890DDC20, 16 bytes long.
 Data: <  &#155;M&#246;           > 10 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E4890DDCC0, 16 bytes long.
 Data: <p &#155;M&#246;           > 70 04 9B 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E4890DD310, 16 bytes long.
 Data: < &#192; M&#246;           > 18 C0 99 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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