Task 38581857
| Name | HIF2A_A05_A35_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0901_0 |
| Workunit | 31546261 |
| Created | 12 Dec 2025, 16:29:31 UTC |
| Sent | 12 Dec 2025, 16:29:38 UTC |
| Report deadline | 17 Dec 2025, 16:29:38 UTC |
| Received | 13 Dec 2025, 10:12:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618813 |
| Run time | 4 hours 2 min 8 sec |
| CPU time | 4 hours 2 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 86,024.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 487.56 MB |
| Peak swap size | 12.80 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:54:12 (93508): wrapper (7.9.26016): starting
00:54:12 (93508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A35_0.pdb
QB_A05_A35_0.xml
QB_A05_A35_equil.pdb
QB_A05_A35.inpcrd
QB_A05_A35_input.yaml
QB_A05_A35_mdlambda.pdb
QB_A05_A35_min.pdb
QB_A05_A35_npt.pdb
QB_A05_A35.pdb
QB_A05_A35.prmtop
QB_A05_A35_sys.xml
QB_A05_A35_therm.pdb
run.bat
run.sh
00:54:14 (93508): Library/usr/bin/tar.exe exited; CPU time 0.031250
00:54:14 (93508): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835337} normal block at 0x00000290EF31E4F0, 8 bytes long.
Data: < + > 00 00 2B EF 90 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834034} normal block at 0x00000290EF355C50, 1080 bytes long.
Data: < H > D0 48 01 00 CD CD CD CD F0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x00000290EF32E4E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:51:33 (90424): wrapper (7.9.26016): starting
02:51:33 (90424): 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\0\tmp already exists.
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
05:11:54 (90424): C:/Windows/system32/cmd.exe exited; CPU time 8661.937500
05:11:54 (90424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 13228 bytes.
Total allocations: 302134930 bytes.
Dumping objects ->
{1734} normal block at 0x000001D12461D330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1723} normal block at 0x000001D124618940, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1712} normal block at 0x000001D1246188D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1701} normal block at 0x000001D1246187F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1690} normal block at 0x000001D124618780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1659} normal block at 0x000001D1245FF640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1648} normal block at 0x000001D1245FEA30, 140 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) : {1645} normal block at 0x000001D12461B8E0, 8 bytes long.
Data: < & > 00 00 09 26 D1 01 00 00
{991} normal block at 0x000001D12461A780, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{343} normal block at 0x000001D12461B890, 8 bytes long.
Data: < za$ > A0 7A 61 24 D1 01 00 00
{334} normal block at 0x000001D1246049B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{333} normal block at 0x000001D12461B340, 16 bytes long.
Data: < ta$ > E8 74 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{332} normal block at 0x000001D12461B840, 16 bytes long.
Data: < ta$ > C0 74 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{331} normal block at 0x000001D124619940, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{330} normal block at 0x000001D12461B7F0, 16 bytes long.
Data: < ta$ > 98 74 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{329} normal block at 0x000001D12461B480, 16 bytes long.
Data: <pta$ > 70 74 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{328} normal block at 0x000001D12461B250, 16 bytes long.
Data: <Hta$ > 48 74 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{327} normal block at 0x000001D12461B2F0, 16 bytes long.
Data: < ta$ > 20 74 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{326} normal block at 0x000001D124618710, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{325} normal block at 0x000001D12461B200, 16 bytes long.
Data: < _$ > C8 E9 5F 24 D1 01 00 00 00 00 00 00 00 00 00 00
{324} normal block at 0x000001D124618F20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{323} normal block at 0x000001D12461B700, 16 bytes long.
Data: < _$ > A0 E9 5F 24 D1 01 00 00 00 00 00 00 00 00 00 00
{321} normal block at 0x000001D12461B110, 16 bytes long.
Data: <x _$ > 78 E9 5F 24 D1 01 00 00 00 00 00 00 00 00 00 00
{320} normal block at 0x000001D12461B070, 16 bytes long.
Data: <P _$ > 50 E9 5F 24 D1 01 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x000001D12461BF20, 16 bytes long.
Data: <( _$ > 28 E9 5F 24 D1 01 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x000001D12461BED0, 16 bytes long.
Data: < _$ > 00 E9 5F 24 D1 01 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x000001D12461B1B0, 16 bytes long.
Data: < _$ > D8 E8 5F 24 D1 01 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x000001D124619220, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{315} normal block at 0x000001D12461BE30, 16 bytes long.
Data: < _$ > B0 E8 5F 24 D1 01 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x000001D1245FE8B0, 320 bytes long.
Data: <0 a$ a$ > 30 BE 61 24 D1 01 00 00 20 92 61 24 D1 01 00 00
{313} normal block at 0x000001D12461BDE0, 16 bytes long.
Data: < ta$ > 00 74 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001D12461B430, 16 bytes long.
Data: < sa$ > D8 73 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001D124619280, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{310} normal block at 0x000001D12461BD90, 16 bytes long.
Data: < sa$ > B0 73 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001D124619460, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{308} normal block at 0x000001D12461BBB0, 16 bytes long.
Data: < ra$ > F8 72 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001D12461BB60, 16 bytes long.
Data: < ra$ > D0 72 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001D12461BE80, 16 bytes long.
Data: < ra$ > A8 72 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001D12461BB10, 16 bytes long.
Data: < ra$ > 80 72 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001D12461B0C0, 16 bytes long.
Data: <Xra$ > 58 72 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001D12461B3E0, 16 bytes long.
Data: <0ra$ > 30 72 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001D12461BCA0, 16 bytes long.
Data: < a$ > 00 8B 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001D124618B00, 40 bytes long.
Data: < a$ @ _$ > A0 BC 61 24 D1 01 00 00 40 F6 5F 24 D1 01 00 00
{299} normal block at 0x000001D12461B160, 16 bytes long.
Data: < ra$ > 10 72 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D12461BA70, 16 bytes long.
Data: < qa$ > E8 71 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D1246191C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{296} normal block at 0x000001D12461B2A0, 16 bytes long.
Data: < qa$ > C0 71 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D1246171C0, 992 bytes long.
Data: < a$ a$ > A0 B2 61 24 D1 01 00 00 C0 91 61 24 D1 01 00 00
{131} normal block at 0x000001D124618E60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{130} normal block at 0x000001D12460D530, 16 bytes long.
Data: < a$ > 90 8A 61 24 D1 01 00 00 00 00 00 00 00 00 00 00
{129} normal block at 0x000001D124618A90, 40 bytes long.
Data: <0 `$ ` a$ > 30 D5 60 24 D1 01 00 00 60 8E 61 24 D1 01 00 00
{108} normal block at 0x000001D12460D580, 16 bytes long.
Data: < W > 80 EA 57 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{107} normal block at 0x000001D12460CCC0, 16 bytes long.
Data: <@ W > 40 E9 57 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001D12460CC20, 16 bytes long.
Data: < WT > F8 57 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x000001D12460D4E0, 16 bytes long.
Data: < WT > D8 57 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001D12460D2B0, 16 bytes long.
Data: <P T > 50 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001D12460D260, 16 bytes long.
Data: <0 T > 30 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000001D12460D3A0, 16 bytes long.
Data: < T > E0 02 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001D12460D350, 16 bytes long.
Data: < T > 10 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x000001D12460D210, 16 bytes long.
Data: <p T > 70 04 54 DF F6 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001D12460CBD0, 16 bytes long.
Data: < R > 18 C0 52 DF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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