Task 38582147
| Name | PFKFB3_A03_A31_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1898_0 |
| Workunit | 31546508 |
| Created | 12 Dec 2025, 22:08:32 UTC |
| Sent | 12 Dec 2025, 22:08:38 UTC |
| Report deadline | 17 Dec 2025, 22:08:38 UTC |
| Received | 13 Dec 2025, 20:40:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646477 |
| Run time | 8 hours 51 min 40 sec |
| CPU time | 8 hours 45 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,960.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 808.14 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 4.06 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:51:35 (73424): wrapper (7.9.26016): starting
20:51:35 (73424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A31_0.pdb
QB_A03_A31_0.xml
QB_A03_A31_equil.pdb
QB_A03_A31.inpcrd
QB_A03_A31_input.yaml
QB_A03_A31_mdlambda.pdb
QB_A03_A31_min.pdb
QB_A03_A31_npt.pdb
QB_A03_A31.pdb
QB_A03_A31.prmtop
QB_A03_A31_sys.xml
QB_A03_A31_therm.pdb
run.bat
run.sh
20:51:40 (73424): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:51:40 (73424): 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 'I:\BOINC\slots\24\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 'I:\BOINC\slots\24\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
05:38:14 (73424): C:/Windows/system32/cmd.exe exited; CPU time 31547.234375
05:38:15 (73424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 717049991 bytes.
Dumping objects ->
{3835527} normal block at 0x0000026E88F02630, 48 bytes long.
Data: <PATH=I:\BOINC\sl> 50 41 54 48 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835516} normal block at 0x0000026E8B043320, 32 bytes long.
Data: <HOME=I:\BOINC\sl> 48 4F 4D 45 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835505} normal block at 0x0000026E8B044040, 32 bytes long.
Data: <TMP=I:\BOINC\slo> 54 4D 50 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835494} normal block at 0x0000026E8B0432C0, 32 bytes long.
Data: <TEMP=I:\BOINC\sl> 54 45 4D 50 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835483} normal block at 0x0000026E8B043140, 32 bytes long.
Data: <TMPDIR=I:\BOINC\> 54 4D 50 44 49 52 3D 49 3A 5C 42 4F 49 4E 43 5C
{3835452} normal block at 0x0000026E88F02080, 48 bytes long.
Data: <PATH=I:\BOINC\sl> 50 41 54 48 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835439} normal block at 0x0000026E88EF72F0, 8 bytes long.
Data: < n > 00 00 9F 8A 6E 02 00 00
{3834053} normal block at 0x0000026E88EF6DF0, 8 bytes long.
Data: <0 n > 30 16 05 8B 6E 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026E88F00C50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026E88F02FA0, 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 0x0000026E88F03460, 16 bytes long.
Data: <8E n > 38 45 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026E88F03410, 16 bytes long.
Data: < E n > 10 45 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026E88EFBCE0, 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 0x0000026E88F032D0, 16 bytes long.
Data: < D n > E8 44 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026E88F03230, 16 bytes long.
Data: < D n > C0 44 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026E88F03FF0, 16 bytes long.
Data: < D n > 98 44 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026E88F031E0, 16 bytes long.
Data: <pD n > 70 44 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026E88F01FA0, 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 0x0000026E88F03FA0, 16 bytes long.
Data: <8/ n > 38 2F F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026E88EFC040, 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 0x0000026E88F03190, 16 bytes long.
Data: < / n > 10 2F F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026E88F03F00, 16 bytes long.
Data: < . n > E8 2E F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026E88F03DC0, 16 bytes long.
Data: < . n > C0 2E F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026E88F03140, 16 bytes long.
Data: < . n > 98 2E F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026E88F035F0, 16 bytes long.
Data: <p. n > 70 2E F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026E88F03D70, 16 bytes long.
Data: <H. n > 48 2E F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026E88EFB5C0, 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 0x0000026E88F03E60, 16 bytes long.
Data: < . n > 20 2E F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026E88F02E20, 320 bytes long.
Data: <`> n n > 60 3E F0 88 6E 02 00 00 C0 B5 EF 88 6E 02 00 00
{275} normal block at 0x0000026E88F039B0, 16 bytes long.
Data: <PD n > 50 44 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026E88F03CD0, 16 bytes long.
Data: <(D n > 28 44 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026E88EFBFE0, 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 0x0000026E88F03550, 16 bytes long.
Data: < D n > 00 44 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026E88EFB7A0, 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 0x0000026E88F035A0, 16 bytes long.
Data: <HC n > 48 43 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026E88F03500, 16 bytes long.
Data: < C n > 20 43 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026E88F03280, 16 bytes long.
Data: < B n > F8 42 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026E88F03B90, 16 bytes long.
Data: < B n > D0 42 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026E88F03B40, 16 bytes long.
Data: < B n > A8 42 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026E88F03AA0, 16 bytes long.
Data: < B n > 80 42 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026E88F030F0, 16 bytes long.
Data: < " n > B0 22 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026E88F022B0, 40 bytes long.
Data: < 0 n n > F0 30 F0 88 6E 02 00 00 80 20 F0 88 6E 02 00 00
{261} normal block at 0x0000026E88F03C80, 16 bytes long.
Data: <`B n > 60 42 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026E88F036E0, 16 bytes long.
Data: <8B n > 38 42 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026E88EFBD40, 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 0x0000026E88F03910, 16 bytes long.
Data: < B n > 10 42 F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026E88F04210, 992 bytes long.
Data: < 9 n @ n > 10 39 F0 88 6E 02 00 00 40 BD EF 88 6E 02 00 00
{93} normal block at 0x0000026E88EFC400, 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 0x0000026E88EF6E90, 16 bytes long.
Data: <P n > 50 1E F0 88 6E 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000026E88F01E50, 40 bytes long.
Data: < n n n > 90 6E EF 88 6E 02 00 00 00 C4 EF 88 6E 02 00 00
{68} normal block at 0x0000026E88EF7070, 16 bytes long.
Data: < j > 80 EA 6A 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026E88EF6850, 16 bytes long.
Data: <@ j > 40 E9 6A 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026E88EF6C60, 16 bytes long.
Data: < Wg > F8 57 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026E88EF7020, 16 bytes long.
Data: < Wg > D8 57 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026E88EF6BC0, 16 bytes long.
Data: <P g > 50 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026E88EF75C0, 16 bytes long.
Data: <0 g > 30 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026E88EF7250, 16 bytes long.
Data: < g > E0 02 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026E88EF6B70, 16 bytes long.
Data: < g > 10 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026E88EF72A0, 16 bytes long.
Data: <p g > 70 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000026E88EF6DA0, 16 bytes long.
Data: < e > 18 C0 65 0A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra