Task 38583767
| Name | PFKFB3_A13_A36_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND7134_0 |
| Workunit | 31547814 |
| Created | 14 Dec 2025, 15:57:24 UTC |
| Sent | 14 Dec 2025, 15:57:30 UTC |
| Report deadline | 19 Dec 2025, 15:57:30 UTC |
| Received | 14 Dec 2025, 20:03:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638664 |
| Run time | 3 hours 45 min 23 sec |
| CPU time | 3 hours 45 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,332.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 829.42 MB |
| Peak swap size | 13.43 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:04:54 (19824): wrapper (7.9.26016): starting
03:04:54 (19824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A36_0.pdb
QB_A13_A36_0.xml
QB_A13_A36_equil.pdb
QB_A13_A36.inpcrd
QB_A13_A36_input.yaml
QB_A13_A36_mdlambda.pdb
QB_A13_A36_min.pdb
QB_A13_A36_npt.pdb
QB_A13_A36.pdb
QB_A13_A36.prmtop
QB_A13_A36_sys.xml
QB_A13_A36_therm.pdb
run.bat
run.sh
03:04:56 (19824): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:04:56 (19824): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:48:49 (19824): C:/Windows/system32/cmd.exe exited; CPU time 13523.625000
06:48:49 (19824): 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: 266548693 bytes.
Dumping objects ->
{3835517} normal block at 0x00000191CD255550, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835506} normal block at 0x00000191CB3D6420, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835495} normal block at 0x00000191CB3D69D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835484} normal block at 0x00000191CB3D68F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835473} normal block at 0x00000191CB3D6810, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835442} normal block at 0x00000191CD1FACF0, 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) : {3835429} normal block at 0x00000191CB3CEEC0, 8 bytes long.
Data: < ŒË‘ > 00 00 8C CB 91 01 00 00
{3833947} normal block at 0x00000191CB3CF1E0, 8 bytes long.
Data: < ë Í‘ > 10 EB 10 CD 91 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000191CB3C2260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000191CB3C38A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000191CB3D7990, 16 bytes long.
Data: <È}=Ë‘ > C8 7D 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000191CB3D7710, 16 bytes long.
Data: < }=Ë‘ > A0 7D 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000191CB3D2D50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x00000191CB3D6E00, 16 bytes long.
Data: <x}=Ë‘ > 78 7D 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000191CB3D7210, 16 bytes long.
Data: <P}=Ë‘ > 50 7D 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000191CB3D7120, 16 bytes long.
Data: <(}=Ë‘ > 28 7D 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000191CB3D6D60, 16 bytes long.
Data: < }=Ë‘ > 00 7D 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000191CB3D6490, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x00000191CB3D76C0, 16 bytes long.
Data: <(!<Ë‘ > 28 21 3C CB 91 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000191CB3D22D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000191CB3D7350, 16 bytes long.
Data: < !<Ë‘ > 00 21 3C CB 91 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000191CB3D71C0, 16 bytes long.
Data: <Ø <Ë‘ > D8 20 3C CB 91 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000191CB3D6D10, 16 bytes long.
Data: <° <Ë‘ > B0 20 3C CB 91 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000191CB3D7800, 16 bytes long.
Data: < <Ë‘ > 88 20 3C CB 91 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000191CB3D7170, 16 bytes long.
Data: <` <Ë‘ > 60 20 3C CB 91 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000191CB3D77B0, 16 bytes long.
Data: <8 <Ë‘ > 38 20 3C CB 91 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000191CB3D30B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000191CB3D7760, 16 bytes long.
Data: < <Ë‘ > 10 20 3C CB 91 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000191CB3C2010, 320 bytes long.
Data: <`w=Ë‘ °0=Ë‘ > 60 77 3D CB 91 01 00 00 B0 30 3D CB 91 01 00 00
{269} normal block at 0x00000191CB3D7260, 16 bytes long.
Data: <à|=Ë‘ > E0 7C 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000191CB3D6CC0, 16 bytes long.
Data: <¸|=Ë‘ > B8 7C 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000191CB3D2510, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000191CB3D7670, 16 bytes long.
Data: < |=Ë‘ > 90 7C 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000191CB3D2750, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x00000191CB3D7620, 16 bytes long.
Data: <Ø{=Ë‘ > D8 7B 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000191CB3D7080, 16 bytes long.
Data: <°{=Ë‘ > B0 7B 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000191CB3D7850, 16 bytes long.
Data: < {=Ë‘ > 88 7B 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000191CB3D7030, 16 bytes long.
Data: <`{=Ë‘ > 60 7B 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000191CB3D75D0, 16 bytes long.
Data: <8{=Ë‘ > 38 7B 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000191CB3D6DB0, 16 bytes long.
Data: < {=Ë‘ > 10 7B 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000191CB3D6C70, 16 bytes long.
Data: <àe=Ë‘ > E0 65 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000191CB3D65E0, 40 bytes long.
Data: <pl=Ë‘ ð¬ Í‘ > 70 6C 3D CB 91 01 00 00 F0 AC 1F CD 91 01 00 00
{255} normal block at 0x00000191CB3D7580, 16 bytes long.
Data: <ðz=Ë‘ > F0 7A 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000191CB3D70D0, 16 bytes long.
Data: <Èz=Ë‘ > C8 7A 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000191CB3D2E10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000191CB3D78A0, 16 bytes long.
Data: < z=Ë‘ > A0 7A 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000191CB3D7AA0, 992 bytes long.
Data: < x=Ë‘ .=Ë‘ > A0 78 3D CB 91 01 00 00 10 2E 3D CB 91 01 00 00
{87} normal block at 0x00000191CB3D23F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000191CB3CED30, 16 bytes long.
Data: <à!=Ë‘ > E0 21 3D CB 91 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000191CB3D21E0, 40 bytes long.
Data: <0í<Ë‘ ð#=Ë‘ > 30 ED 3C CB 91 01 00 00 F0 23 3D CB 91 01 00 00
{64} normal block at 0x00000191CB3CF0F0, 16 bytes long.
Data: < êµÅö > 80 EA B5 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000191CB3CF050, 16 bytes long.
Data: <@éµÅö > 40 E9 B5 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000191CB3CFA00, 16 bytes long.
Data: <øW²Åö > F8 57 B2 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000191CB3CEF60, 16 bytes long.
Data: <ØW²Åö > D8 57 B2 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000191CB3CF9B0, 16 bytes long.
Data: <P ²Åö > 50 04 B2 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000191CB3CEDD0, 16 bytes long.
Data: <0 ²Åö > 30 04 B2 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000191CB3CF000, 16 bytes long.
Data: <à ²Åö > E0 02 B2 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000191CB3CF4B0, 16 bytes long.
Data: < ²Åö > 10 04 B2 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000191CB3CF0A0, 16 bytes long.
Data: <p ²Åö > 70 04 B2 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000191CB3CEE70, 16 bytes long.
Data: < À°Åö > 18 C0 B0 C5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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