Task 38610737
| Name | p38_A12_A31_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND8292_1 |
| Workunit | 31562287 |
| Created | 15 Apr 2026, 12:37:24 UTC |
| Sent | 15 Apr 2026, 12:37:35 UTC |
| Report deadline | 20 Apr 2026, 12:37:35 UTC |
| Received | 16 Apr 2026, 3:01:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648094 |
| Run time | 6 hours 44 min 8 sec |
| CPU time | 6 hours 7 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 646.89 MB |
| Peak swap size | 12.88 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:56:48 (18764): wrapper (7.9.26016): starting
14:56:48 (18764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A31_0.pdb
QB_A12_A31_0.xml
QB_A12_A31.inpcrd
QB_A12_A31_input.yaml
QB_A12_A31.pdb
QB_A12_A31.prmtop
QB_A12_A31_sys.xml
run.bat
run.sh
14:56:50 (18764): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:56:50 (18764): 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.
tar: run.log: file changed as we read it
21:40:15 (18764): C:/Windows/system32/cmd.exe exited; CPU time 22047.000000
21:40:15 (18764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 290316207 bytes.
Dumping objects ->
{3835570} normal block at 0x000001E9EF1F5360, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x000001E9EF1F5980, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x000001E9EF1F57C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835537} normal block at 0x000001E9EF1F52F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835526} normal block at 0x000001E9EF1F5750, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835495} normal block at 0x000001E9F0E57060, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x000001E9EF1DDFE0, 235 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) : {3835481} normal block at 0x000001E9EF1ED010, 8 bytes long.
Data: < ïé > 00 00 17 EF E9 01 00 00
{3834705} normal block at 0x000001E9EF1DB6E0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001E9EF1EDDD0, 8 bytes long.
Data: <ð5 ïé > F0 35 1F EF E9 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E9EF1E13B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E9EF1E2040, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001E9EF1F4380, 16 bytes long.
Data: <¨Q ïé > A8 51 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E9EF1F4330, 16 bytes long.
Data: < Q ïé > 80 51 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E9EF1F1270, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001E9EF1F42E0, 16 bytes long.
Data: <XQ ïé > 58 51 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E9EF1F44C0, 16 bytes long.
Data: <0Q ïé > 30 51 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E9EF1F3C00, 16 bytes long.
Data: < Q ïé > 08 51 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E9EF1F4290, 16 bytes long.
Data: <àP ïé > E0 50 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E9EF1F5670, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001E9EF1F41F0, 16 bytes long.
Data: <Øü ïé > D8 FC 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E9EF1F1210, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001E9EF1F40B0, 16 bytes long.
Data: <°ü ïé > B0 FC 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E9EF1F4010, 16 bytes long.
Data: < ü ïé > 88 FC 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E9EF1F43D0, 16 bytes long.
Data: <`ü ïé > 60 FC 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E9EF1F3ED0, 16 bytes long.
Data: <8ü ïé > 38 FC 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E9EF1F3BB0, 16 bytes long.
Data: < ü ïé > 10 FC 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E9EF1F4470, 16 bytes long.
Data: <èû ïé > E8 FB 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E9EF1F0850, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001E9EF1F3B10, 16 bytes long.
Data: <Àû ïé > C0 FB 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E9EF1DFBC0, 320 bytes long.
Data: < ; ïé P ïé > 10 3B 1F EF E9 01 00 00 50 08 1F EF E9 01 00 00
{274} normal block at 0x000001E9EF1F3FC0, 16 bytes long.
Data: <ÀP ïé > C0 50 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E9EF1F3E80, 16 bytes long.
Data: < P ïé > 98 50 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E9EF1F05B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001E9EF1F4740, 16 bytes long.
Data: <pP ïé > 70 50 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E9EF1F0AF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001E9EF1F4060, 16 bytes long.
Data: <¸O ïé > B8 4F 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E9EF1F48D0, 16 bytes long.
Data: < O ïé > 90 4F 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E9EF1F41A0, 16 bytes long.
Data: <hO ïé > 68 4F 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E9EF1F3D90, 16 bytes long.
Data: <@O ïé > 40 4F 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E9EF1F3DE0, 16 bytes long.
Data: < O ïé > 18 4F 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E9EF1F4790, 16 bytes long.
Data: <ðN ïé > F0 4E 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E9EF1F4150, 16 bytes long.
Data: <àá ïé > E0 E1 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E9EF1DE1E0, 40 bytes long.
Data: <PA ïé `påðé > 50 41 1F EF E9 01 00 00 60 70 E5 F0 E9 01 00 00
{260} normal block at 0x000001E9EF1F3D40, 16 bytes long.
Data: <ÐN ïé > D0 4E 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E9EF1F3F20, 16 bytes long.
Data: <¨N ïé > A8 4E 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E9EF1F11B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001E9EF1F4420, 16 bytes long.
Data: < N ïé > 80 4E 1F EF E9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E9EF1F4E80, 992 bytes long.
Data: < D ïé ° ïé > 20 44 1F EF E9 01 00 00 B0 11 1F EF E9 01 00 00
{92} normal block at 0x000001E9EF1F1450, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001E9EF1ED7E0, 16 bytes long.
Data: <ðÚ ïé > F0 DA 1D EF E9 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001E9EF1DDAF0, 40 bytes long.
Data: <à× ïé P ïé > E0 D7 1E EF E9 01 00 00 50 14 1F EF E9 01 00 00
{69} normal block at 0x000001E9EF1EDE20, 16 bytes long.
Data: < êJ¿ö > 80 EA 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E9EF1ED560, 16 bytes long.
Data: <@éJ¿ö > 40 E9 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E9EF1ED510, 16 bytes long.
Data: <øWG¿ö > F8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E9EF1ED6A0, 16 bytes long.
Data: <ØWG¿ö > D8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E9EF1EDD30, 16 bytes long.
Data: <P G¿ö > 50 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E9EF1ED330, 16 bytes long.
Data: <0 G¿ö > 30 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E9EF1ED4C0, 16 bytes long.
Data: <à G¿ö > E0 02 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E9EF1ED060, 16 bytes long.
Data: < G¿ö > 10 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E9EF1ECED0, 16 bytes long.
Data: <p G¿ö > 70 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E9EF1EDBA0, 16 bytes long.
Data: < ÀE¿ö > 18 C0 45 BF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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