Task 38608119
| Name | hif2a_A12_A23_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND4411_0 |
| Workunit | 31561537 |
| Created | 14 Apr 2026, 15:08:44 UTC |
| Sent | 14 Apr 2026, 15:33:27 UTC |
| Report deadline | 19 Apr 2026, 15:33:27 UTC |
| Received | 15 Apr 2026, 7:07:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 615648 |
| Run time | 2 hours 11 min 14 sec |
| CPU time | 2 hours 5 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,153.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 460.94 MB |
| Peak swap size | 12.54 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:43:01 (38984): wrapper (7.9.26016): starting
20:43:01 (38984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
20:43:02 (38984): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:43:02 (38984): 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\1\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\1\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.
06:56:56 (24876): wrapper (7.9.26016): starting
06:56:56 (24876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:07:14 (24876): C:/Windows/system32/cmd.exe exited; CPU time 7537.000000
09:07:14 (24876): 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: 152570098 bytes.
Dumping objects ->
{1621} normal block at 0x000001F2690B5E00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1610} normal block at 0x000001F2690B61F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1599} normal block at 0x000001F2690B5EE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1588} normal block at 0x000001F2690B6180, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x000001F2690B63B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1546} normal block at 0x000001F26909F430, 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) : {1533} normal block at 0x000001F2690B6CE0, 8 bytes long.
Data: < i > 00 00 08 69 F2 01 00 00
{305} normal block at 0x000001F2690B6C90, 8 bytes long.
Data: < z i > D0 7A 0B 69 F2 01 00 00
{296} normal block at 0x000001F2690A1C50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001F2690B74B0, 16 bytes long.
Data: < y i > D8 79 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F2690B6790, 16 bytes long.
Data: < y i > B0 79 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F2690B0120, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001F2690B6920, 16 bytes long.
Data: < y i > 88 79 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F2690B6740, 16 bytes long.
Data: <`y i > 60 79 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F2690B6C40, 16 bytes long.
Data: <8y i > 38 79 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F2690B7050, 16 bytes long.
Data: < y i > 10 79 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F2690B5E70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001F2690B7370, 16 bytes long.
Data: < i > A8 EF 09 69 F2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F2690AFE80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001F2690B66F0, 16 bytes long.
Data: < i > 80 EF 09 69 F2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F2690B6BF0, 16 bytes long.
Data: <X i > 58 EF 09 69 F2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F2690B75F0, 16 bytes long.
Data: <0 i > 30 EF 09 69 F2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F2690B7000, 16 bytes long.
Data: < i > 08 EF 09 69 F2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F2690B6D80, 16 bytes long.
Data: < i > E0 EE 09 69 F2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F2690B75A0, 16 bytes long.
Data: < i > B8 EE 09 69 F2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F2690AF520, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{277} normal block at 0x000001F2690B6F60, 16 bytes long.
Data: < i > 90 EE 09 69 F2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F26909EE90, 320 bytes long.
Data: <`o i i > 60 6F 0B 69 F2 01 00 00 20 F5 0A 69 F2 01 00 00
{275} normal block at 0x000001F2690B6A60, 16 bytes long.
Data: < x i > F0 78 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F2690B72D0, 16 bytes long.
Data: < x i > C8 78 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F2690AFE20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001F2690B7280, 16 bytes long.
Data: < x i > A0 78 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F2690AF8E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001F2690B67E0, 16 bytes long.
Data: < w i > E8 77 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F2690B73C0, 16 bytes long.
Data: < w i > C0 77 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F2690B6D30, 16 bytes long.
Data: < w i > 98 77 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F2690B6BA0, 16 bytes long.
Data: <pw i > 70 77 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F2690B6B00, 16 bytes long.
Data: <Hw i > 48 77 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F2690B6F10, 16 bytes long.
Data: < w i > 20 77 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F2690B6EC0, 16 bytes long.
Data: < ] i > 20 5D 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F2690B5D20, 40 bytes long.
Data: < n i 0 i > C0 6E 0B 69 F2 01 00 00 30 F4 09 69 F2 01 00 00
{261} normal block at 0x000001F2690B7640, 16 bytes long.
Data: < w i > 00 77 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F2690B7230, 16 bytes long.
Data: < v i > D8 76 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F2690AF6A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001F2690B71E0, 16 bytes long.
Data: < v i > B0 76 0B 69 F2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F2690B76B0, 992 bytes long.
Data: < q i i > E0 71 0B 69 F2 01 00 00 A0 F6 0A 69 F2 01 00 00
{93} normal block at 0x000001F2690AFBE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001F2690AD6D0, 16 bytes long.
Data: < ) i > D0 29 0A 69 F2 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F2690A29D0, 40 bytes long.
Data: < i i > D0 D6 0A 69 F2 01 00 00 E0 FB 0A 69 F2 01 00 00
{70} normal block at 0x000001F2690AD860, 16 bytes long.
Data: < ` > 80 EA FE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F2690AD900, 16 bytes long.
Data: <@ ` > 40 E9 FE 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F2690ADEA0, 16 bytes long.
Data: < W ` > F8 57 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F2690AD450, 16 bytes long.
Data: < W ` > D8 57 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F2690AD590, 16 bytes long.
Data: <P ` > 50 04 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F2690AD8B0, 16 bytes long.
Data: <0 ` > 30 04 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F2690ADD10, 16 bytes long.
Data: < ` > E0 02 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F2690AD270, 16 bytes long.
Data: < ` > 10 04 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F2690AD810, 16 bytes long.
Data: <p ` > 70 04 FB 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F2690AD220, 16 bytes long.
Data: < ` > 18 C0 F9 60 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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