Task 38618161
| Name | CDK2_A12_A10_r0_3-QUICO_ATM_OpenFF_CDK2-5-6-RND1325_0 |
| Workunit | 31569703 |
| Created | 18 Apr 2026, 10:28:19 UTC |
| Sent | 18 Apr 2026, 10:28:38 UTC |
| Report deadline | 23 Apr 2026, 10:28:38 UTC |
| Received | 18 Apr 2026, 15:02:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643315 |
| Run time | 4 hours 33 min 53 sec |
| CPU time | 4 hours 38 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 104,762.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 842.29 MB |
| Peak swap size | 13.39 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:34:23 (152648): wrapper (7.9.26016): starting
12:34:23 (152648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
run.bat
run.sh
12:34:26 (152648): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:34:26 (152648): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' n'est pas reconnu en tant que commande interne
ou externe, un programme ex‚cutable ou un fichier de commandes.
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
17:02:08 (152648): C:/Windows/system32/cmd.exe exited; CPU time 16728.218750
17:02:08 (152648): 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: 328435979 bytes.
Dumping objects ->
{3835597} normal block at 0x000001D8C55B35E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835586} normal block at 0x000001D8C55B3C70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835575} normal block at 0x000001D8C55B37A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835564} normal block at 0x000001D8C55B4140, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835553} normal block at 0x000001D8C558F5E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835522} normal block at 0x000001D8C74703C0, 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) : {3835509} normal block at 0x000001D8C558E5F0, 8 bytes long.
Data: < ÇØ > 00 00 00 C7 D8 01 00 00
{3833971} normal block at 0x000001D8C558E5A0, 8 bytes long.
Data: <À+LÇØ > C0 2B 4C C7 D8 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001D8C5572890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001D8C5573A50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001D8C558E870, 16 bytes long.
Data: <¸ÿXÅØ > B8 FF 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001D8C558E280, 16 bytes long.
Data: < ÿXÅØ > 90 FF 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001D8C5586480, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001D8C558E960, 16 bytes long.
Data: <hÿXÅØ > 68 FF 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D8C558E910, 16 bytes long.
Data: <@ÿXÅØ > 40 FF 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D8C558E730, 16 bytes long.
Data: < ÿXÅØ > 18 FF 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D8C558E230, 16 bytes long.
Data: <ðþXÅØ > F0 FE 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D8C558F0A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001D8C558E1E0, 16 bytes long.
Data: < øXÅØ > 98 F8 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D8C5586660, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001D8C558E4B0, 16 bytes long.
Data: <pøXÅØ > 70 F8 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D8C558E190, 16 bytes long.
Data: <HøXÅØ > 48 F8 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D8C558E140, 16 bytes long.
Data: < øXÅØ > 20 F8 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D8C558E410, 16 bytes long.
Data: <ø÷XÅØ > F8 F7 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D8C558EF00, 16 bytes long.
Data: <Ð÷XÅØ > D0 F7 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D8C558EAA0, 16 bytes long.
Data: <¨÷XÅØ > A8 F7 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D8C5586D80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001D8C558E3C0, 16 bytes long.
Data: < ÷XÅØ > 80 F7 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D8C558F780, 320 bytes long.
Data: <ÀãXÅØ mXÅØ > C0 E3 58 C5 D8 01 00 00 80 6D 58 C5 D8 01 00 00
{281} normal block at 0x000001D8C558E370, 16 bytes long.
Data: <ÐþXÅØ > D0 FE 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D8C558ED70, 16 bytes long.
Data: <¨þXÅØ > A8 FE 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D8C5587260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001D8C558EC80, 16 bytes long.
Data: < þXÅØ > 80 FE 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D8C5586EA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001D8C558E0A0, 16 bytes long.
Data: <ÈýXÅØ > C8 FD 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D8C558E050, 16 bytes long.
Data: < ýXÅØ > A0 FD 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D8C558DFB0, 16 bytes long.
Data: <xýXÅØ > 78 FD 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D8C558EBE0, 16 bytes long.
Data: <PýXÅØ > 50 FD 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D8C558E6E0, 16 bytes long.
Data: <(ýXÅØ > 28 FD 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D8C558EE10, 16 bytes long.
Data: < ýXÅØ > 00 FD 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D8C558E2D0, 16 bytes long.
Data: <ÀöXÅØ > C0 F6 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D8C558F6C0, 40 bytes long.
Data: <ÐâXÅØ À GÇØ > D0 E2 58 C5 D8 01 00 00 C0 03 47 C7 D8 01 00 00
{267} normal block at 0x000001D8C558EB90, 16 bytes long.
Data: <àüXÅØ > E0 FC 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D8C558E0F0, 16 bytes long.
Data: <¸üXÅØ > B8 FC 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D8C55865A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001D8C558E780, 16 bytes long.
Data: < üXÅØ > 90 FC 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D8C558FC90, 992 bytes long.
Data: < çXÅØ  eXÅØ > 80 E7 58 C5 D8 01 00 00 A0 65 58 C5 D8 01 00 00
{99} normal block at 0x000001D8C5586A80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001D8C558ED20, 16 bytes long.
Data: < ñXÅØ > 10 F1 58 C5 D8 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001D8C558F110, 40 bytes long.
Data: < íXÅØ jXÅØ > 20 ED 58 C5 D8 01 00 00 80 6A 58 C5 D8 01 00 00
{76} normal block at 0x000001D8C557F4F0, 16 bytes long.
Data: < êØœ÷ > 80 EA D8 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001D8C557F450, 16 bytes long.
Data: <@éØœ÷ > 40 E9 D8 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001D8C557F400, 16 bytes long.
Data: <øWÕœ÷ > F8 57 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001D8C557F360, 16 bytes long.
Data: <ØWÕœ÷ > D8 57 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D8C557F2C0, 16 bytes long.
Data: <P Õœ÷ > 50 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D8C557F270, 16 bytes long.
Data: <0 Õœ÷ > 30 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D8C557EF00, 16 bytes long.
Data: <à Õœ÷ > E0 02 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D8C557F310, 16 bytes long.
Data: < Õœ÷ > 10 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D8C557E910, 16 bytes long.
Data: <p Õœ÷ > 70 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D8C557EEB0, 16 bytes long.
Data: < ÀÓœ÷ > 18 C0 D3 9C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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