Task 38622200
| Name | p38_2_A14_A20_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND6261_0 |
| Workunit | 31573000 |
| Created | 20 Apr 2026, 15:03:00 UTC |
| Sent | 20 Apr 2026, 15:03:11 UTC |
| Report deadline | 25 Apr 2026, 15:03:11 UTC |
| Received | 21 Apr 2026, 3:47:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650089 |
| Run time | 6 hours 57 min 33 sec |
| CPU time | 6 hours 57 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 773.54 MB |
| Peak swap size | 24.96 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:05:54 (27008): wrapper (7.9.26016): starting
23:05:54 (27008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A20_0.pdb
QB_A14_A20_0.xml
QB_A14_A20.inpcrd
QB_A14_A20_input.yaml
QB_A14_A20.pdb
QB_A14_A20.prmtop
QB_A14_A20_sys.xml
run.bat
run.sh
23:05:55 (27008): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:05:55 (27008): 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\2\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\2\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
05:47:18 (27008): C:/Windows/system32/cmd.exe exited; CPU time 25053.625000
05:47:18 (27008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 499136876 bytes.
Dumping objects ->
{3835556} normal block at 0x000001DABB352B60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001DABB352A10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x000001DAB96C7610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835523} normal block at 0x000001DAB96C7220, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835512} normal block at 0x000001DAB96C7060, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835481} normal block at 0x000001DABB44BC50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x000001DABB45F0B0, 85 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) : {3835467} normal block at 0x000001DAB96BD720, 8 bytes long.
Data: < »Ú > 00 00 08 BB DA 01 00 00
{3834685} normal block at 0x000001DABB45F650, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001DAB96BE120, 8 bytes long.
Data: <°hJ»Ú > B0 68 4A BB DA 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DAB96B1930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DAB96B2090, 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 0x000001DAB96C8360, 16 bytes long.
Data: <X‹l¹Ú > 58 8B 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DAB96C7A00, 16 bytes long.
Data: <0‹l¹Ú > 30 8B 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DAB96C1040, 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 0x000001DAB96C7B40, 16 bytes long.
Data: < ‹l¹Ú > 08 8B 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DAB96C7F50, 16 bytes long.
Data: <àŠl¹Ú > E0 8A 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DAB96C8180, 16 bytes long.
Data: <¸Šl¹Ú > B8 8A 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DAB96C8090, 16 bytes long.
Data: < Šl¹Ú > 90 8A 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DAB96C70D0, 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 0x000001DAB96C7F00, 16 bytes long.
Data: <ø¶j¹Ú > F8 B6 6A B9 DA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DAB96C15E0, 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 0x000001DAB96C7AF0, 16 bytes long.
Data: <жj¹Ú > D0 B6 6A B9 DA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DAB96C7EB0, 16 bytes long.
Data: <¨¶j¹Ú > A8 B6 6A B9 DA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DAB96C8270, 16 bytes long.
Data: < ¶j¹Ú > 80 B6 6A B9 DA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DAB96C8040, 16 bytes long.
Data: <X¶j¹Ú > 58 B6 6A B9 DA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DAB96C8310, 16 bytes long.
Data: <0¶j¹Ú > 30 B6 6A B9 DA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DAB96C83B0, 16 bytes long.
Data: < ¶j¹Ú > 08 B6 6A B9 DA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DAB96C18E0, 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 0x000001DAB96C7DC0, 16 bytes long.
Data: <àµj¹Ú > E0 B5 6A B9 DA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DAB96AB5E0, 320 bytes long.
Data: <À}l¹Ú à l¹Ú > C0 7D 6C B9 DA 01 00 00 E0 18 6C B9 DA 01 00 00
{273} normal block at 0x000001DAB96C79B0, 16 bytes long.
Data: <pŠl¹Ú > 70 8A 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DAB96C8720, 16 bytes long.
Data: <HŠl¹Ú > 48 8A 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001DAB96C1280, 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 0x000001DAB96C85E0, 16 bytes long.
Data: < Šl¹Ú > 20 8A 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DAB96C1340, 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 0x000001DAB96C8590, 16 bytes long.
Data: <h‰l¹Ú > 68 89 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DAB96C7AA0, 16 bytes long.
Data: <@‰l¹Ú > 40 89 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DAB96C8130, 16 bytes long.
Data: < ‰l¹Ú > 18 89 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DAB96C8630, 16 bytes long.
Data: <ð l¹Ú > F0 88 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DAB96C84F0, 16 bytes long.
Data: <È l¹Ú > C8 88 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DAB96C8450, 16 bytes long.
Data: <  l¹Ú > A0 88 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DAB96C7E10, 16 bytes long.
Data: < rl¹Ú > 90 72 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DAB96C7290, 40 bytes long.
Data: < ~l¹Ú P¼D»Ú > 10 7E 6C B9 DA 01 00 00 50 BC 44 BB DA 01 00 00
{259} normal block at 0x000001DAB96C7910, 16 bytes long.
Data: < l¹Ú > 80 88 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DAB96C80E0, 16 bytes long.
Data: <X l¹Ú > 58 88 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001DAB96C19A0, 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 0x000001DAB96C82C0, 16 bytes long.
Data: <0 l¹Ú > 30 88 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001DAB96C8830, 992 bytes long.
Data: <À‚l¹Ú   l¹Ú > C0 82 6C B9 DA 01 00 00 A0 19 6C B9 DA 01 00 00
{91} normal block at 0x000001DAB96C1820, 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 0x000001DAB96BD400, 16 bytes long.
Data: <°ql¹Ú > B0 71 6C B9 DA 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001DAB96C71B0, 40 bytes long.
Data: < Ôk¹Ú l¹Ú > 00 D4 6B B9 DA 01 00 00 20 18 6C B9 DA 01 00 00
{68} normal block at 0x000001DAB96BDE00, 16 bytes long.
Data: < êr¯÷ > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DAB96BDE50, 16 bytes long.
Data: <@ér¯÷ > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DAB96BE0D0, 16 bytes long.
Data: <øWo¯÷ > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DAB96BE030, 16 bytes long.
Data: <ØWo¯÷ > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DAB96BD9A0, 16 bytes long.
Data: <P o¯÷ > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DAB96BD3B0, 16 bytes long.
Data: <0 o¯÷ > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DAB96BDDB0, 16 bytes long.
Data: <à o¯÷ > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DAB96BD590, 16 bytes long.
Data: < o¯÷ > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DAB96BD270, 16 bytes long.
Data: <p o¯÷ > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001DAB96BDF40, 16 bytes long.
Data: < Àm¯÷ > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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