Task 38602346
| Name | PTP1B_A14_A03_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND9557_1 |
| Workunit | 31556743 |
| Created | 10 Apr 2026, 0:29:23 UTC |
| Sent | 10 Apr 2026, 0:29:43 UTC |
| Report deadline | 15 Apr 2026, 0:29:43 UTC |
| Received | 11 Apr 2026, 8:50:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 624957 |
| Run time | 14 hours 22 min 10 sec |
| CPU time | 13 hours 43 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,882.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 518.36 MB |
| Peak swap size | 6.65 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:13:58 (12648): wrapper (7.9.26016): starting
08:13:58 (12648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A03_0.pdb
QB_A14_A03_0.xml
QB_A14_A03.inpcrd
QB_A14_A03_input.yaml
QB_A14_A03.pdb
QB_A14_A03.prmtop
QB_A14_A03_sys.xml
run.bat
run.sh
08:13:59 (12648): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:13:59 (12648): 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.
13:30:15 (17384): wrapper (7.9.26016): starting
13:30:15 (17384): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:50:28 (17384): C:/Windows/system32/cmd.exe exited; CPU time 49420.515625
03:50:28 (17384): 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: 805640274 bytes.
Dumping objects ->
{1545} normal block at 0x000002359EC74AA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x000002359EC74DB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x000002359EC74F70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1512} normal block at 0x000002359EC74A30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1501} normal block at 0x000002359EC749C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1470} normal block at 0x000002359EC5F300, 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) : {1457} normal block at 0x000002359EC75480, 8 bytes long.
Data: < " 5 > 00 00 22 9F 35 02 00 00
{308} normal block at 0x000002359EC75C50, 8 bytes long.
Data: <`h 5 > 60 68 C7 9E 35 02 00 00
{299} normal block at 0x000002359EC61A90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000002359EC75D40, 16 bytes long.
Data: <hg 5 > 68 67 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002359EC76380, 16 bytes long.
Data: <@g 5 > 40 67 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002359EC71790, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000002359EC75980, 16 bytes long.
Data: < g 5 > 18 67 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002359EC754D0, 16 bytes long.
Data: < f 5 > F0 66 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002359EC75700, 16 bytes long.
Data: < f 5 > C8 66 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002359EC75ED0, 16 bytes long.
Data: < f 5 > A0 66 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002359EC74950, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000002359EC763D0, 16 bytes long.
Data: <x 5 > 78 08 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002359EC71670, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000002359EC76330, 16 bytes long.
Data: <P 5 > 50 08 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002359EC75CF0, 16 bytes long.
Data: <( 5 > 28 08 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002359EC756B0, 16 bytes long.
Data: < 5 > 00 08 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002359EC75660, 16 bytes long.
Data: < 5 > D8 07 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002359EC75CA0, 16 bytes long.
Data: < 5 > B0 07 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002359EC75930, 16 bytes long.
Data: < 5 > 88 07 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002359EC70D70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000002359EC758E0, 16 bytes long.
Data: <` 5 > 60 07 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002359EC70760, 320 bytes long.
Data: < X 5 p 5 > E0 58 C7 9E 35 02 00 00 70 0D C7 9E 35 02 00 00
{278} normal block at 0x000002359EC75B10, 16 bytes long.
Data: < f 5 > 80 66 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002359EC761A0, 16 bytes long.
Data: <Xf 5 > 58 66 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002359EC71430, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000002359EC75840, 16 bytes long.
Data: <0f 5 > 30 66 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002359EC70950, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000002359EC75610, 16 bytes long.
Data: <xe 5 > 78 65 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002359EC75C00, 16 bytes long.
Data: <Pe 5 > 50 65 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002359EC75E30, 16 bytes long.
Data: <(e 5 > 28 65 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002359EC762E0, 16 bytes long.
Data: < e 5 > 00 65 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002359EC76290, 16 bytes long.
Data: < d 5 > D8 64 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002359EC75E80, 16 bytes long.
Data: < d 5 > B0 64 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002359EC75520, 16 bytes long.
Data: <@M 5 > 40 4D C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002359EC74D40, 40 bytes long.
Data: < U 5 5 > 20 55 C7 9E 35 02 00 00 00 F3 C5 9E 35 02 00 00
{264} normal block at 0x000002359EC75A20, 16 bytes long.
Data: < d 5 > 90 64 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002359EC76150, 16 bytes long.
Data: <hd 5 > 68 64 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002359EC70DD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000002359EC759D0, 16 bytes long.
Data: <@d 5 > 40 64 C7 9E 35 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002359EC76440, 992 bytes long.
Data: < Y 5 5 > D0 59 C7 9E 35 02 00 00 D0 0D C7 9E 35 02 00 00
{96} normal block at 0x000002359EC70E30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002359EC6DDC0, 16 bytes long.
Data: < 5 > C0 D2 C5 9E 35 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002359EC5D2C0, 40 bytes long.
Data: < 5 0 5 > C0 DD C6 9E 35 02 00 00 30 0E C7 9E 35 02 00 00
{73} normal block at 0x000002359EC6DD20, 16 bytes long.
Data: < 2 > 80 EA 99 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002359EC6DAA0, 16 bytes long.
Data: <@ 2 > 40 E9 99 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002359EC6D140, 16 bytes long.
Data: < W 2 > F8 57 96 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002359EC6DF00, 16 bytes long.
Data: < W 2 > D8 57 96 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002359EC6DF50, 16 bytes long.
Data: <P 2 > 50 04 96 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002359EC6DCD0, 16 bytes long.
Data: <0 2 > 30 04 96 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002359EC6DC80, 16 bytes long.
Data: < 2 > E0 02 96 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002359EC6D050, 16 bytes long.
Data: < 2 > 10 04 96 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002359EC6D500, 16 bytes long.
Data: <p 2 > 70 04 96 32 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002359EC6DC30, 16 bytes long.
Data: < 2 > 18 C0 94 32 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra