Task 38581195
| Name | PFKFB3_A25_A41_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND6189_0 |
| Workunit | 31545721 |
| Created | 12 Dec 2025, 10:38:28 UTC |
| Sent | 12 Dec 2025, 10:38:40 UTC |
| Report deadline | 17 Dec 2025, 10:38:40 UTC |
| Received | 13 Dec 2025, 20:05:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641471 |
| Run time | 5 hours 27 min 50 sec |
| CPU time | 4 hours 58 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,613.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 791.63 MB |
| Peak swap size | 8.61 GB |
| Peak disk usage | 3.63 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:11:23 (37508): wrapper (7.9.26016): starting
00:11:23 (37508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A41_0.pdb
QB_A25_A41_0.xml
QB_A25_A41_equil.pdb
QB_A25_A41.inpcrd
QB_A25_A41_input.yaml
QB_A25_A41_mdlambda.pdb
QB_A25_A41_min.pdb
QB_A25_A41_npt.pdb
QB_A25_A41.pdb
QB_A25_A41.prmtop
QB_A25_A41_sys.xml
QB_A25_A41_therm.pdb
run.bat
run.sh
00:11:25 (37508): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:11:25 (37508): 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.
17:15:59 (28052): wrapper (7.9.26016): starting
17:15:59 (28052): 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
19:31:47 (28052): C:/Windows/system32/cmd.exe exited; CPU time 6828.046875
19:31:47 (28052): 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: 149372934 bytes.
Dumping objects ->
{1599} normal block at 0x00000201887E68B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1588} normal block at 0x00000201887E6C30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x00000201887E6F40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1566} normal block at 0x00000201887E6BC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1555} normal block at 0x00000201887E6A70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1524} normal block at 0x00000201887CF2E0, 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) : {1511} normal block at 0x00000201887E8150, 8 bytes long.
Data: < v > 00 00 76 88 01 02 00 00
{305} normal block at 0x00000201887E7840, 8 bytes long.
Data: < ~ > D0 86 7E 88 01 02 00 00
{296} normal block at 0x00000201887D1DD0, 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 0x00000201887E7F20, 16 bytes long.
Data: < ~ > D8 85 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000201887E7B60, 16 bytes long.
Data: < ~ > B0 85 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000201887DF5E0, 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 0x00000201887E7B10, 16 bytes long.
Data: < ~ > 88 85 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000201887E77F0, 16 bytes long.
Data: <` ~ > 60 85 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000201887E73E0, 16 bytes long.
Data: <8 ~ > 38 85 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000201887E7ED0, 16 bytes long.
Data: < ~ > 10 85 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000201887E6D80, 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 0x00000201887E7390, 16 bytes long.
Data: <x } > 78 07 7D 88 01 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000201887E0300, 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 0x00000201887E7430, 16 bytes long.
Data: <P } > 50 07 7D 88 01 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000201887E7700, 16 bytes long.
Data: <( } > 28 07 7D 88 01 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000201887E7AC0, 16 bytes long.
Data: < } > 00 07 7D 88 01 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000201887E7750, 16 bytes long.
Data: < } > D8 06 7D 88 01 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000201887E7CF0, 16 bytes long.
Data: < } > B0 06 7D 88 01 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000201887E7E80, 16 bytes long.
Data: < } > 88 06 7D 88 01 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000201887DF9A0, 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 0x00000201887E7E30, 16 bytes long.
Data: <` } > 60 06 7D 88 01 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000201887D0660, 320 bytes long.
Data: <0~~ } > 30 7E 7E 88 01 02 00 00 A0 F9 7D 88 01 02 00 00
{275} normal block at 0x00000201887E76B0, 16 bytes long.
Data: < ~ > F0 84 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000201887E72F0, 16 bytes long.
Data: < ~ > C8 84 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000201887DF640, 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 0x00000201887E7570, 16 bytes long.
Data: < ~ > A0 84 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000201887E0360, 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 0x00000201887E7340, 16 bytes long.
Data: < ~ > E8 83 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000201887E7D40, 16 bytes long.
Data: < ~ > C0 83 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000201887E7DE0, 16 bytes long.
Data: < ~ > 98 83 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000201887E7C50, 16 bytes long.
Data: <p ~ > 70 83 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000201887E8240, 16 bytes long.
Data: <H ~ > 48 83 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000201887E7C00, 16 bytes long.
Data: < ~ > 20 83 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000201887E7610, 16 bytes long.
Data: < m~ > 10 6D 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000201887E6D10, 40 bytes long.
Data: < v~ | > 10 76 7E 88 01 02 00 00 E0 F2 7C 88 01 02 00 00
{261} normal block at 0x00000201887E7A20, 16 bytes long.
Data: < ~ > 00 83 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000201887E7CA0, 16 bytes long.
Data: < ~ > D8 82 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000201887E00C0, 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 0x00000201887E77A0, 16 bytes long.
Data: < ~ > B0 82 7E 88 01 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000201887E82B0, 992 bytes long.
Data: < w~ ~ > A0 77 7E 88 01 02 00 00 C0 00 7E 88 01 02 00 00
{93} normal block at 0x00000201887DFA60, 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 0x00000201887DD300, 16 bytes long.
Data: <P | > 50 E3 7C 88 01 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000201887CE350, 40 bytes long.
Data: < } ` } > 00 D3 7D 88 01 02 00 00 60 FA 7D 88 01 02 00 00
{70} normal block at 0x00000201887DD940, 16 bytes long.
Data: < @ > 80 EA 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000201887DD8A0, 16 bytes long.
Data: <@ @ > 40 E9 40 A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000201887DDF80, 16 bytes long.
Data: < W= > F8 57 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000201887DDEE0, 16 bytes long.
Data: < W= > D8 57 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000201887DD260, 16 bytes long.
Data: <P = > 50 04 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000201887DD8F0, 16 bytes long.
Data: <0 = > 30 04 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000201887DDF30, 16 bytes long.
Data: < = > E0 02 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000201887DDA30, 16 bytes long.
Data: < = > 10 04 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000201887DD350, 16 bytes long.
Data: <p = > 70 04 3D A7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000201887DE0C0, 16 bytes long.
Data: < ; > 18 C0 3B A7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra