Task 38644993
| Name | p38_3_A02_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND8185_0 |
| Workunit | 31590156 |
| Created | 11 May 2026, 11:59:21 UTC |
| Sent | 11 May 2026, 11:59:23 UTC |
| Report deadline | 16 May 2026, 11:59:23 UTC |
| Received | 12 May 2026, 6:42:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 562435 |
| Run time | 18 hours 27 min 8 sec |
| CPU time | 16 hours 30 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,156.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 638.50 MB |
| Peak swap size | 2.18 GB |
| Peak disk usage | 3.99 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:17:20 (7800): wrapper (7.9.26016): starting
06:17:21 (7800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
06:17:25 (7800): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:17:25 (7800): 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\4\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\4\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
00:40:44 (7800): C:/Windows/system32/cmd.exe exited; CPU time 59421.906250
00:40:44 (7800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 683529623 bytes.
Dumping objects ->
{3835330} normal block at 0x0000023EE9AE0ED0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835319} normal block at 0x0000023EE9AE1020, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835308} normal block at 0x0000023EE9AE1330, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835297} normal block at 0x0000023EE9AE1410, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835286} normal block at 0x0000023EE9AE1250, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835255} normal block at 0x0000023EE9BD46A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x0000023EE8173F30, 235 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) : {3835240} normal block at 0x0000023EE8167870, 8 bytes long.
Data: < Ïé> > 00 00 CF E9 3E 02 00 00
{3834588} normal block at 0x0000023EE8173220, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x0000023EE8167EB0, 8 bytes long.
Data: <@æ®é> > 40 E6 AE E9 3E 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000023EE8170ED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023EE8155BC0, 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 0x0000023EE8172A50, 16 bytes long.
Data: <ØC è> > D8 43 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023EE8171FB0, 16 bytes long.
Data: <°C è> > B0 43 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023EE816DE60, 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 0x0000023EE8171F60, 16 bytes long.
Data: < C è> > 88 43 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023EE8172280, 16 bytes long.
Data: <`C è> > 60 43 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023EE81728C0, 16 bytes long.
Data: <8C è> > 38 43 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023EE81724B0, 16 bytes long.
Data: < C è> > 10 43 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023EE816C590, 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 0x0000023EE8171F10, 16 bytes long.
Data: <X[ è> > 58 5B 15 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023EE816D6E0, 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 0x0000023EE81729B0, 16 bytes long.
Data: <0[ è> > 30 5B 15 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023EE8172820, 16 bytes long.
Data: < [ è> > 08 5B 15 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023EE8172780, 16 bytes long.
Data: <àZ è> > E0 5A 15 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023EE8171EC0, 16 bytes long.
Data: <¸Z è> > B8 5A 15 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023EE8171E70, 16 bytes long.
Data: < Z è> > 90 5A 15 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023EE8172960, 16 bytes long.
Data: <hZ è> > 68 5A 15 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023EE816DCE0, 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 0x0000023EE81726E0, 16 bytes long.
Data: <@Z è> > 40 5A 15 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023EE8155A40, 320 bytes long.
Data: <à& è> àÜ è> > E0 26 17 E8 3E 02 00 00 E0 DC 16 E8 3E 02 00 00
{268} normal block at 0x0000023EE8171D30, 16 bytes long.
Data: <ðB è> > F0 42 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023EE8172000, 16 bytes long.
Data: <ÈB è> > C8 42 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023EE816D800, 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 0x0000023EE8172410, 16 bytes long.
Data: < B è> > A0 42 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023EE816DBC0, 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 0x0000023EE8171D80, 16 bytes long.
Data: <èA è> > E8 41 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023EE8171DD0, 16 bytes long.
Data: <ÀA è> > C0 41 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023EE8172460, 16 bytes long.
Data: < A è> > 98 41 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023EE8172730, 16 bytes long.
Data: <pA è> > 70 41 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023EE8171E20, 16 bytes long.
Data: <HA è> > 48 41 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023EE8172AF0, 16 bytes long.
Data: < A è> > 20 41 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023EE8172BE0, 16 bytes long.
Data: <°Ä è> > B0 C4 16 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023EE816C4B0, 40 bytes long.
Data: <à+ è>  F½é> > E0 2B 17 E8 3E 02 00 00 A0 46 BD E9 3E 02 00 00
{254} normal block at 0x0000023EE8172050, 16 bytes long.
Data: < A è> > 00 41 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023EE8172230, 16 bytes long.
Data: <Ø@ è> > D8 40 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000023EE816D2C0, 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 0x0000023EE81720A0, 16 bytes long.
Data: <°@ è> > B0 40 17 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000023EE81740B0, 992 bytes long.
Data: <  è> ÀÒ è> > A0 20 17 E8 3E 02 00 00 C0 D2 16 E8 3E 02 00 00
{86} normal block at 0x0000023EE816DA40, 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 0x0000023EE8167E60, 16 bytes long.
Data: < Æ è> > 00 C6 16 E8 3E 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000023EE816C600, 40 bytes long.
Data: <`~ è> @Ú è> > 60 7E 16 E8 3E 02 00 00 40 DA 16 E8 3E 02 00 00
{63} normal block at 0x0000023EE8167AF0, 16 bytes long.
Data: < êž±÷ > 80 EA 9E B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023EE8167D20, 16 bytes long.
Data: <@éž±÷ > 40 E9 9E B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023EE8167DC0, 16 bytes long.
Data: <øW›±÷ > F8 57 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023EE8167B90, 16 bytes long.
Data: <ØW›±÷ > D8 57 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023EE8167F00, 16 bytes long.
Data: <P ›±÷ > 50 04 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023EE8167AA0, 16 bytes long.
Data: <0 ›±÷ > 30 04 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023EE8167460, 16 bytes long.
Data: <à ›±÷ > E0 02 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023EE8167550, 16 bytes long.
Data: < ›±÷ > 10 04 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000023EE8167CD0, 16 bytes long.
Data: <p ›±÷ > 70 04 9B B1 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000023EE8167C30, 16 bytes long.
Data: < À ±÷ > 18 C0 99 B1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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