Task 38618177
| Name | HIF2A_2_A02_A35_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND1800_0 |
| Workunit | 31569717 |
| Created | 18 Apr 2026, 10:36:35 UTC |
| Sent | 18 Apr 2026, 10:36:38 UTC |
| Report deadline | 23 Apr 2026, 10:36:38 UTC |
| Received | 18 Apr 2026, 15:52:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638488 |
| Run time | 3 hours 33 min 6 sec |
| CPU time | 3 hours 33 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 435.49 MB |
| Peak swap size | 6.47 GB |
| Peak disk usage | 4.14 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:38:09 (16120): wrapper (7.9.26016): starting
06:38:09 (16120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
06:38:10 (16120): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:38:10 (16120): 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) : {3835317} normal block at 0x0000018005040A90, 8 bytes long.
Data: < N > 00 00 4E 05 80 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000018006E16BE0, 1080 bytes long.
Data: < . > 9C 2E 00 00 CD CD CD CD B4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018005032FB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:16:57 (26244): wrapper (7.9.26016): starting
09:16:57 (26244): 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
11:51:48 (26244): C:/Windows/system32/cmd.exe exited; CPU time 9373.156250
11:51:48 (26244): 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: 182772136 bytes.
Dumping objects ->
{1747} normal block at 0x000001D27B7A5840, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1736} normal block at 0x000001D27B7A5290, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1725} normal block at 0x000001D27B7A5680, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1714} normal block at 0x000001D27B7A57D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1703} normal block at 0x000001D27B7A54C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1672} normal block at 0x000001D27B791D40, 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) : {1659} normal block at 0x000001D27B7A6B70, 8 bytes long.
Data: < { > 00 00 B1 7B D2 01 00 00
{309} normal block at 0x000001D27B7A68F0, 8 bytes long.
Data: < rz{ > 80 72 7A 7B D2 01 00 00
{300} normal block at 0x000001D27B791EC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001D27B7A6800, 16 bytes long.
Data: < qz{ > 88 71 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D27B7A6710, 16 bytes long.
Data: <`qz{ > 60 71 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D27B7A01E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001D27B7A6DA0, 16 bytes long.
Data: <8qz{ > 38 71 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D27B7A6580, 16 bytes long.
Data: < qz{ > 10 71 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D27B7A6C60, 16 bytes long.
Data: < pz{ > E8 70 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D27B7A6170, 16 bytes long.
Data: < pz{ > C0 70 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D27B7A5530, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001D27B7A6260, 16 bytes long.
Data: <X y{ > 58 01 79 7B D2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D27B7A07E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001D27B7A5EA0, 16 bytes long.
Data: <0 y{ > 30 01 79 7B D2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D27B7A6BC0, 16 bytes long.
Data: < y{ > 08 01 79 7B D2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D27B7A6AD0, 16 bytes long.
Data: < y{ > E0 00 79 7B D2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D27B7A6760, 16 bytes long.
Data: < y{ > B8 00 79 7B D2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D27B7A62B0, 16 bytes long.
Data: < y{ > 90 00 79 7B D2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D27B7A68A0, 16 bytes long.
Data: <h y{ > 68 00 79 7B D2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D27B7A0180, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001D27B7A6490, 16 bytes long.
Data: <@ y{ > 40 00 79 7B D2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D27B790040, 320 bytes long.
Data: < dz{ z{ > 90 64 7A 7B D2 01 00 00 80 01 7A 7B D2 01 00 00
{279} normal block at 0x000001D27B7A6120, 16 bytes long.
Data: < pz{ > A0 70 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D27B7A6440, 16 bytes long.
Data: <xpz{ > 78 70 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D27B7A0960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001D27B7A63A0, 16 bytes long.
Data: <Ppz{ > 50 70 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D27B79FD00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001D27B7A6D50, 16 bytes long.
Data: < oz{ > 98 6F 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D27B7A6A80, 16 bytes long.
Data: <poz{ > 70 6F 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D27B7A63F0, 16 bytes long.
Data: <Hoz{ > 48 6F 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D27B7A6D00, 16 bytes long.
Data: < oz{ > 20 6F 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D27B7A66C0, 16 bytes long.
Data: < nz{ > F8 6E 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D27B7A61C0, 16 bytes long.
Data: < nz{ > D0 6E 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D27B7A6350, 16 bytes long.
Data: <`Wz{ > 60 57 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D27B7A5760, 40 bytes long.
Data: <Pcz{ @ y{ > 50 63 7A 7B D2 01 00 00 40 1D 79 7B D2 01 00 00
{265} normal block at 0x000001D27B7A5F90, 16 bytes long.
Data: < nz{ > B0 6E 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D27B7A6530, 16 bytes long.
Data: < nz{ > 88 6E 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D27B79FBE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001D27B7A6670, 16 bytes long.
Data: <`nz{ > 60 6E 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D27B7A6E60, 992 bytes long.
Data: <pfz{ y{ > 70 66 7A 7B D2 01 00 00 E0 FB 79 7B D2 01 00 00
{97} normal block at 0x000001D27B7A0360, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001D27B79DE60, 16 bytes long.
Data: < Sz{ > E0 53 7A 7B D2 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001D27B7A53E0, 40 bytes long.
Data: <` y{ ` z{ > 60 DE 79 7B D2 01 00 00 60 03 7A 7B D2 01 00 00
{74} normal block at 0x000001D27B79E4F0, 16 bytes long.
Data: < Q~ > 80 EA 51 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001D27B79E400, 16 bytes long.
Data: <@ Q~ > 40 E9 51 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D27B79E090, 16 bytes long.
Data: < WN~ > F8 57 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D27B79DBE0, 16 bytes long.
Data: < WN~ > D8 57 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D27B79E220, 16 bytes long.
Data: <P N~ > 50 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D27B79DF00, 16 bytes long.
Data: <0 N~ > 30 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D27B79DDC0, 16 bytes long.
Data: < N~ > E0 02 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D27B79DA50, 16 bytes long.
Data: < N~ > 10 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D27B79DCD0, 16 bytes long.
Data: <p N~ > 70 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D27B79E680, 16 bytes long.
Data: < L~ > 18 C0 4C 7E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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