Task 38607030

Name hif2a_A28_A11_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND5757_1
Workunit 31560506
Created 14 Apr 2026, 8:31:07 UTC
Sent 14 Apr 2026, 8:32:09 UTC
Report deadline 19 Apr 2026, 8:32:09 UTC
Received 15 Apr 2026, 12:34:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648017
Run time 4 hours 26 min 10 sec
CPU time 4 hours 22 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,586.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.03 MB
Peak swap size 9.78 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:04:33 (4148): wrapper (7.9.26016): starting
23:04:33 (4148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A11_0.pdb
QB_A28_A11_0.xml
QB_A28_A11.inpcrd
QB_A28_A11_input.yaml
QB_A28_A11.pdb
QB_A28_A11.prmtop
QB_A28_A11_sys.xml
run.bat
run.sh
23:04:34 (4148): Library/usr/bin/tar.exe exited; CPU time 0.031250
23:04:34 (4148): 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\3\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\3\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.
09:30:51 (19640): wrapper (7.9.26016): starting
09:30:51 (19640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
09:37:06 (20608): wrapper (7.9.26016): starting
09:37:06 (20608): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1775} normal block at 0x0000020D9C009A90, 8 bytes long.
 Data: <  J     > 00 00 4A 9C 0D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000020D9C00A060, 1080 bytes long.
 Data: <pQ              > 70 51 00 00 CD CD CD CD C0 01 00 00 00 00 00 00 
Object dump complete.
11:56:59 (26152): wrapper (7.9.26016): starting
11:56:59 (26152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
14:33:25 (26152): C:/Windows/system32/cmd.exe exited; CPU time 9326.921875
14:33:25 (26152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 155292514 bytes.
Dumping objects ->
{1864} normal block at 0x000002356A5C4740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1853} normal block at 0x000002356A5C4CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1842} normal block at 0x000002356A5C4A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1831} normal block at 0x000002356A5C4B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1820} normal block at 0x000002356A5C4C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1789} normal block at 0x000002356A5AF190, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1778} normal block at 0x000002356A5AB3D0, 139 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) : {1775} normal block at 0x000002356A5C5C70, 8 bytes long.
 Data: <  Sj5   > 00 00 53 6A 35 02 00 00 
{1032} normal block at 0x000002356A5AE370, 139 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x000002356A5C5590, 8 bytes long.
 Data: <Pf\j5   > 50 66 5C 6A 35 02 00 00 
{294} normal block at 0x000002356A5B1920, 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 0x000002356A5C60D0, 16 bytes long.
 Data: <Xe\j5           > 58 65 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002356A5C5D10, 16 bytes long.
 Data: <0e\j5           > 30 65 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002356A5C0D00, 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 0x000002356A5C5C20, 16 bytes long.
 Data: < e\j5           > 08 65 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002356A5C5BD0, 16 bytes long.
 Data: < d\j5           > E0 64 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002356A5C5680, 16 bytes long.
 Data: < d\j5           > B8 64 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002356A5C5B80, 16 bytes long.
 Data: < d\j5           > 90 64 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002356A5C46D0, 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 0x000002356A5C56D0, 16 bytes long.
 Data: <( [j5           > 28 06 5B 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002356A5C0F40, 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 0x000002356A5C5F40, 16 bytes long.
 Data: <  [j5           > 00 06 5B 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002356A5C53B0, 16 bytes long.
 Data: <  [j5           > D8 05 5B 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002356A5C5630, 16 bytes long.
 Data: <  [j5           > B0 05 5B 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002356A5C55E0, 16 bytes long.
 Data: <  [j5           > 88 05 5B 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002356A5C54F0, 16 bytes long.
 Data: <` [j5           > 60 05 5B 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002356A5C5EF0, 16 bytes long.
 Data: <8 [j5           > 38 05 5B 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002356A5C0EE0, 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 0x000002356A5C5A40, 16 bytes long.
 Data: <  [j5           > 10 05 5B 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002356A5B0510, 320 bytes long.
 Data: <@Z\j5     \j5   > 40 5A 5C 6A 35 02 00 00 E0 0E 5C 6A 35 02 00 00 
{273} normal block at 0x000002356A5C5310, 16 bytes long.
 Data: <pd\j5           > 70 64 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002356A5C5A90, 16 bytes long.
 Data: <Hd\j5           > 48 64 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002356A5C06A0, 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 0x000002356A5C5270, 16 bytes long.
 Data: < d\j5           > 20 64 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002356A5C0A60, 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 0x000002356A5C5720, 16 bytes long.
 Data: <hc\j5           > 68 63 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002356A5C5860, 16 bytes long.
 Data: <@c\j5           > 40 63 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002356A5C6120, 16 bytes long.
 Data: < c\j5           > 18 63 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002356A5C5770, 16 bytes long.
 Data: < b\j5           > F0 62 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002356A5C5EA0, 16 bytes long.
 Data: < b\j5           > C8 62 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002356A5C54A0, 16 bytes long.
 Data: < b\j5           > A0 62 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002356A5C58B0, 16 bytes long.
 Data: < K\j5           > A0 4B 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002356A5C4BA0, 40 bytes long.
 Data: < X\j5     Zj5   > B0 58 5C 6A 35 02 00 00 90 F1 5A 6A 35 02 00 00 
{259} normal block at 0x000002356A5C6170, 16 bytes long.
 Data: < b\j5           > 80 62 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002356A5C5E00, 16 bytes long.
 Data: <Xb\j5           > 58 62 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002356A5C10C0, 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 0x000002356A5C5E50, 16 bytes long.
 Data: <0b\j5           > 30 62 5C 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002356A5C6230, 992 bytes long.
 Data: <P^\j5     \j5   > 50 5E 5C 6A 35 02 00 00 C0 10 5C 6A 35 02 00 00 
{91} normal block at 0x000002356A5C0E80, 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 0x000002356A5BDA10, 16 bytes long.
 Data: <  Zj5           > C0 EC 5A 6A 35 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002356A5AECC0, 40 bytes long.
 Data: <  [j5     \j5   > 10 DA 5B 6A 35 02 00 00 80 0E 5C 6A 35 02 00 00 
{68} normal block at 0x000002356A5BDA60, 16 bytes long.
 Data: <  [             > 80 EA 5B 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002356A5BD4C0, 16 bytes long.
 Data: <@ [             > 40 E9 5B 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002356A5BD330, 16 bytes long.
 Data: < WX             > F8 57 58 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002356A5BD470, 16 bytes long.
 Data: < WX             > D8 57 58 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002356A5BDB00, 16 bytes long.
 Data: <P X             > 50 04 58 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002356A5BDC40, 16 bytes long.
 Data: <0 X             > 30 04 58 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002356A5BDBA0, 16 bytes long.
 Data: <  X             > E0 02 58 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002356A5BD2E0, 16 bytes long.
 Data: <  X             > 10 04 58 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002356A5BD9C0, 16 bytes long.
 Data: <p X             > 70 04 58 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002356A5BDDD0, 16 bytes long.
 Data: <  V             > 18 C0 56 19 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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