Task 38583788
| Name | PFKFB3_A13_A30_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6039_0 |
| Workunit | 31547826 |
| Created | 14 Dec 2025, 17:05:21 UTC |
| Sent | 14 Dec 2025, 17:05:28 UTC |
| Report deadline | 19 Dec 2025, 17:05:28 UTC |
| Received | 14 Dec 2025, 23:43:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 535048 |
| Run time | 6 hours 37 min 47 sec |
| CPU time | 6 hours 46 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,861.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 789.84 MB |
| Peak swap size | 13.12 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:08:19 (13992): wrapper (7.9.26016): starting
09:08:19 (13992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A30_0.pdb
QB_A13_A30_0.xml
QB_A13_A30_equil.pdb
QB_A13_A30.inpcrd
QB_A13_A30_input.yaml
QB_A13_A30_mdlambda.pdb
QB_A13_A30_min.pdb
QB_A13_A30_npt.pdb
QB_A13_A30.pdb
QB_A13_A30.prmtop
QB_A13_A30_sys.xml
QB_A13_A30_therm.pdb
run.bat
run.sh
09:08:22 (13992): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:08:22 (13992): 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
15:38:04 (13992): C:/Windows/system32/cmd.exe exited; CPU time 24406.625000
15:38:04 (13992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 411353799 bytes.
Dumping objects ->
{3835316} normal block at 0x000001814C935760, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835305} normal block at 0x000001814C935450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835294} normal block at 0x000001814C935300, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835283} normal block at 0x000001814C9356F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x000001814C935680, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835241} normal block at 0x000001814E64A8E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x000001814E65E830, 102 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) : {3835227} normal block at 0x000001814C92D4C0, 8 bytes long.
Data: < ŽL > 00 00 8E 4C 81 01 00 00
{3834576} normal block at 0x000001814E65E990, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001814C92E000, 8 bytes long.
Data: <ÀÖ‘L > C0 D6 91 4C 81 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001814C920830, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001814C921CC0, 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 0x000001814C9360E0, 16 bytes long.
Data: <Xk“L > 58 6B 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001814C935910, 16 bytes long.
Data: <0k“L > 30 6B 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001814C9312B0, 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 0x000001814C935D20, 16 bytes long.
Data: < k“L > 08 6B 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001814C935AA0, 16 bytes long.
Data: <àj“L > E0 6A 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001814C935A50, 16 bytes long.
Data: <¸j“L > B8 6A 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001814C936090, 16 bytes long.
Data: < j“L > 90 6A 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001814C9350D0, 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 0x000001814C936270, 16 bytes long.
Data: <ø ’L > F8 06 92 4C 81 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001814C931AF0, 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 0x000001814C936040, 16 bytes long.
Data: <Ð ’L > D0 06 92 4C 81 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001814C9366D0, 16 bytes long.
Data: <¨ ’L > A8 06 92 4C 81 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001814C935D70, 16 bytes long.
Data: < ’L > 80 06 92 4C 81 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001814C935FF0, 16 bytes long.
Data: <X ’L > 58 06 92 4C 81 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001814C9358C0, 16 bytes long.
Data: <0 ’L > 30 06 92 4C 81 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001814C935C80, 16 bytes long.
Data: < ’L > 08 06 92 4C 81 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001814C930D70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001814C935FA0, 16 bytes long.
Data: <à ’L > E0 05 92 4C 81 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001814C9205E0, 320 bytes long.
Data: < _“L p “L > A0 5F 93 4C 81 01 00 00 70 0D 93 4C 81 01 00 00
{275} normal block at 0x000001814C936220, 16 bytes long.
Data: <pj“L > 70 6A 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001814C935CD0, 16 bytes long.
Data: <Hj“L > 48 6A 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001814C930DD0, 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 0x000001814C935F50, 16 bytes long.
Data: < j“L > 20 6A 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001814C931A90, 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 0x000001814C9367C0, 16 bytes long.
Data: <hi“L > 68 69 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001814C9361D0, 16 bytes long.
Data: <@i“L > 40 69 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001814C935F00, 16 bytes long.
Data: < i“L > 18 69 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001814C935DC0, 16 bytes long.
Data: <ðh“L > F0 68 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001814C935BE0, 16 bytes long.
Data: <Èh“L > C8 68 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001814C936130, 16 bytes long.
Data: < h“L > A0 68 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001814C935E60, 16 bytes long.
Data: <pS“L > 70 53 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001814C935370, 40 bytes long.
Data: <`^“L à¨dN > 60 5E 93 4C 81 01 00 00 E0 A8 64 4E 81 01 00 00
{261} normal block at 0x000001814C935B90, 16 bytes long.
Data: < h“L > 80 68 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001814C936770, 16 bytes long.
Data: <Xh“L > 58 68 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001814C930F50, 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 0x000001814C935B40, 16 bytes long.
Data: <0h“L > 30 68 93 4C 81 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001814C936830, 992 bytes long.
Data: <@[“L P “L > 40 5B 93 4C 81 01 00 00 50 0F 93 4C 81 01 00 00
{93} normal block at 0x000001814C931250, 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 0x000001814C92D380, 16 bytes long.
Data: <0ì‘L > 30 EC 91 4C 81 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001814C91EC30, 40 bytes long.
Data: < Ó’L P “L > 80 D3 92 4C 81 01 00 00 50 12 93 4C 81 01 00 00
{70} normal block at 0x000001814C92DB00, 16 bytes long.
Data: < êH¼÷ > 80 EA 48 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001814C92D600, 16 bytes long.
Data: <@éH¼÷ > 40 E9 48 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001814C92DAB0, 16 bytes long.
Data: <øWE¼÷ > F8 57 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001814C92D920, 16 bytes long.
Data: <ØWE¼÷ > D8 57 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001814C92DD30, 16 bytes long.
Data: <P E¼÷ > 50 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001814C92DDD0, 16 bytes long.
Data: <0 E¼÷ > 30 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001814C92D790, 16 bytes long.
Data: <à E¼÷ > E0 02 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001814C92DFB0, 16 bytes long.
Data: < E¼÷ > 10 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001814C92DF60, 16 bytes long.
Data: <p E¼÷ > 70 04 45 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001814C92D5B0, 16 bytes long.
Data: < ÀC¼÷ > 18 C0 43 BC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra