Task 38583199
| Name | PFKFB3_A31_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0134_0 |
| Workunit | 31547371 |
| Created | 13 Dec 2025, 22:10:06 UTC |
| Sent | 13 Dec 2025, 22:10:12 UTC |
| Report deadline | 18 Dec 2025, 22:10:12 UTC |
| Received | 14 Dec 2025, 23:34:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642528 |
| Run time | 14 hours 2 min 32 sec |
| CPU time | 14 hours 2 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,992.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.55 MB |
| Peak swap size | 4.70 GB |
| Peak disk usage | 4.25 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:22:55 (9840): wrapper (7.9.26016): starting
10:22:55 (9840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
10:23:06 (9840): Library/usr/bin/tar.exe exited; CPU time 0.468750
10:23:06 (9840): 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 'B:\boinc\slots\1\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 'B:\boinc\slots\1\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
00:33:45 (9840): C:/Windows/system32/cmd.exe exited; CPU time 50552.187500
00:33:45 (9840): 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: 539060555 bytes.
Dumping objects ->
{3835174} normal block at 0x000001EB06DC5EE0, 48 bytes long.
Data: <PATH=B:\boinc\sl> 50 41 54 48 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835163} normal block at 0x000001EB08963BF0, 32 bytes long.
Data: <HOME=B:\boinc\sl> 48 4F 4D 45 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835152} normal block at 0x000001EB08964670, 32 bytes long.
Data: <TMP=B:\boinc\slo> 54 4D 50 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 6F
{3835141} normal block at 0x000001EB08964130, 32 bytes long.
Data: <TEMP=B:\boinc\sl> 54 45 4D 50 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C
{3835130} normal block at 0x000001EB08964250, 32 bytes long.
Data: <TMPDIR=B:\boinc\> 54 4D 50 44 49 52 3D 42 3A 5C 62 6F 69 6E 63 5C
{3835099} normal block at 0x000001EB06DC5E70, 48 bytes long.
Data: <PATH=B:\boinc\sl> 50 41 54 48 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C
..\api\boinc_api.cpp(309) : {3835086} normal block at 0x000001EB06D96210, 8 bytes long.
Data: < Ô ë > 00 00 D4 06 EB 01 00 00
{3833945} normal block at 0x000001EB06D96670, 8 bytes long.
Data: < Ò‰ ë > 80 D2 89 08 EB 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001EB06DA1140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EB06D8A980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001EB06DA2B30, 16 bytes long.
Data: <x3Ú ë > 78 33 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EB06DA20E0, 16 bytes long.
Data: <P3Ú ë > 50 33 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EB06D9BD80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001EB06DA2D10, 16 bytes long.
Data: <(3Ú ë > 28 33 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EB06DA2F90, 16 bytes long.
Data: < 3Ú ë > 00 33 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EB06DA26D0, 16 bytes long.
Data: <Ø2Ú ë > D8 32 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EB06DA2770, 16 bytes long.
Data: <°2Ú ë > B0 32 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EB06D9AB00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001EB06DA2EF0, 16 bytes long.
Data: < ZØ ë > 88 5A D8 06 EB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EB06D9C380, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001EB06DA2B80, 16 bytes long.
Data: <`ZØ ë > 60 5A D8 06 EB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EB06DA2720, 16 bytes long.
Data: <8ZØ ë > 38 5A D8 06 EB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EB06DA29F0, 16 bytes long.
Data: < ZØ ë > 10 5A D8 06 EB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EB06DA2860, 16 bytes long.
Data: <èYØ ë > E8 59 D8 06 EB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EB06DA2F40, 16 bytes long.
Data: <ÀYØ ë > C0 59 D8 06 EB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EB06DA2FE0, 16 bytes long.
Data: < YØ ë > 98 59 D8 06 EB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EB06D9BBA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001EB06DA2090, 16 bytes long.
Data: <pYØ ë > 70 59 D8 06 EB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EB06D85970, 320 bytes long.
Data: < Ú ë  »Ù ë > 90 20 DA 06 EB 01 00 00 A0 BB D9 06 EB 01 00 00
{268} normal block at 0x000001EB06DA25E0, 16 bytes long.
Data: < 2Ú ë > 90 32 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EB06DA29A0, 16 bytes long.
Data: <h2Ú ë > 68 32 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EB06D9C740, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001EB06DA2270, 16 bytes long.
Data: <@2Ú ë > 40 32 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EB06D9BC60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001EB06DA2590, 16 bytes long.
Data: < 1Ú ë > 88 31 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EB06DA2810, 16 bytes long.
Data: <`1Ú ë > 60 31 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EB06DA2A40, 16 bytes long.
Data: <81Ú ë > 38 31 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EB06DA2DB0, 16 bytes long.
Data: < 1Ú ë > 10 31 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EB06DA2310, 16 bytes long.
Data: <è0Ú ë > E8 30 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EB06DA24F0, 16 bytes long.
Data: <À0Ú ë > C0 30 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EB06DA28B0, 16 bytes long.
Data: <Ш٠ë > D0 A8 D9 06 EB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001EB06D9A8D0, 40 bytes long.
Data: <°(Ú ë p^Ü ë > B0 28 DA 06 EB 01 00 00 70 5E DC 06 EB 01 00 00
{254} normal block at 0x000001EB06DA2A90, 16 bytes long.
Data: < 0Ú ë > A0 30 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001EB06DA2680, 16 bytes long.
Data: <x0Ú ë > 78 30 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001EB06D9C6E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001EB06DA27C0, 16 bytes long.
Data: <P0Ú ë > 50 30 DA 06 EB 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001EB06DA3050, 992 bytes long.
Data: <À'Ú ë àÆÙ ë > C0 27 DA 06 EB 01 00 00 E0 C6 D9 06 EB 01 00 00
{86} normal block at 0x000001EB06D9C620, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001EB06D95DB0, 16 bytes long.
Data: <`¨Ù ë > 60 A8 D9 06 EB 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001EB06D9A860, 40 bytes long.
Data: <°]Ù ë ÆÙ ë > B0 5D D9 06 EB 01 00 00 20 C6 D9 06 EB 01 00 00
{63} normal block at 0x000001EB06D96300, 16 bytes long.
Data: < ê3Äö > 80 EA 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EB06D95D60, 16 bytes long.
Data: <@é3Äö > 40 E9 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EB06D95D10, 16 bytes long.
Data: <øW0Äö > F8 57 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EB06D96030, 16 bytes long.
Data: <ØW0Äö > D8 57 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EB06D96850, 16 bytes long.
Data: <P 0Äö > 50 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EB06D965D0, 16 bytes long.
Data: <0 0Äö > 30 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001EB06D96530, 16 bytes long.
Data: <à 0Äö > E0 02 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001EB06D95E00, 16 bytes long.
Data: < 0Äö > 10 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001EB06D95C70, 16 bytes long.
Data: <p 0Äö > 70 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001EB06D96580, 16 bytes long.
Data: < À.Äö > 18 C0 2E C4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2025 Universitat Pompeu Fabra