Task 38634214
| Name | cdk8_A05_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND6111_0 |
| Workunit | 31582817 |
| Created | 27 Apr 2026, 20:58:19 UTC |
| Sent | 27 Apr 2026, 20:58:23 UTC |
| Report deadline | 2 May 2026, 20:58:23 UTC |
| Received | 28 Apr 2026, 21:32:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651977 |
| Run time | 6 hours 5 min 5 sec |
| CPU time | 5 hours 32 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,050.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 984.11 MB |
| Peak swap size | 13.58 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:25:13 (26508): wrapper (7.9.26016): starting
16:25:13 (26508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A23_0.pdb
QB_A05_A23_0.xml
QB_A05_A23.inpcrd
QB_A05_A23_input.yaml
QB_A05_A23.pdb
QB_A05_A23.prmtop
QB_A05_A23_sys.xml
run.bat
run.sh
16:25:15 (26508): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:25:15 (26508): 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:\BOINC\004\slots\2\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:\BOINC\004\slots\2\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
23:31:36 (26508): C:/Windows/system32/cmd.exe exited; CPU time 19944.281250
23:31:36 (26508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 722321117 bytes.
Dumping objects ->
{3835245} normal block at 0x000002A76D9F6040, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835234} normal block at 0x000002A76F841D10, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835223} normal block at 0x000002A76F840810, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835212} normal block at 0x000002A76F841770, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835201} normal block at 0x000002A76F841BF0, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835170} normal block at 0x000002A76D9F6580, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835159} normal block at 0x000002A76DA3E580, 140 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) : {3835156} normal block at 0x000002A76D9ED810, 8 bytes long.
Data: < ëm§ > 00 00 EB 6D A7 02 00 00
{3834543} normal block at 0x000002A76DA3E4B0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000002A76D9ED590, 8 bytes long.
Data: < Õ m§ > 00 D5 9D 6D A7 02 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000002A76D9E1070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A76D9E1F80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000002A76D9F4D70, 16 bytes long.
Data: < ^Ÿm§ > 18 5E 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A76D9F4D20, 16 bytes long.
Data: <ð]Ÿm§ > F0 5D 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002A76D9F03F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000002A76D9F50E0, 16 bytes long.
Data: <È]Ÿm§ > C8 5D 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A76D9F4BE0, 16 bytes long.
Data: < ]Ÿm§ > A0 5D 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A76D9F4960, 16 bytes long.
Data: <x]Ÿm§ > 78 5D 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A76D9F4AF0, 16 bytes long.
Data: <P]Ÿm§ > 50 5D 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A76D9F65F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000002A76D9F4B40, 16 bytes long.
Data: <8 žm§ > 38 05 9E 6D A7 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A76D9F09F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000002A76D9F5040, 16 bytes long.
Data: < žm§ > 10 05 9E 6D A7 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A76D9F4E10, 16 bytes long.
Data: <è žm§ > E8 04 9E 6D A7 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A76D9F5360, 16 bytes long.
Data: <À žm§ > C0 04 9E 6D A7 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A76D9F52C0, 16 bytes long.
Data: < žm§ > 98 04 9E 6D A7 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A76D9F4CD0, 16 bytes long.
Data: <p žm§ > 70 04 9E 6D A7 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A76D9F4C30, 16 bytes long.
Data: <H žm§ > 48 04 9E 6D A7 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A76D9F1110, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000002A76D9F4910, 16 bytes long.
Data: < žm§ > 20 04 9E 6D A7 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A76D9E0420, 320 bytes long.
Data: < IŸm§ Ÿm§ > 10 49 9F 6D A7 02 00 00 10 11 9F 6D A7 02 00 00
{266} normal block at 0x000002A76D9F4B90, 16 bytes long.
Data: <0]Ÿm§ > 30 5D 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A76D9F4870, 16 bytes long.
Data: < ]Ÿm§ > 08 5D 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A76D9F0750, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000002A76D9F4FF0, 16 bytes long.
Data: <à\Ÿm§ > E0 5C 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A76D9F0BD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000002A76D9F5090, 16 bytes long.
Data: <(\Ÿm§ > 28 5C 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A76D9F5270, 16 bytes long.
Data: < \Ÿm§ > 00 5C 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A76D9F4C80, 16 bytes long.
Data: <Ø[Ÿm§ > D8 5B 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A76D9F4EB0, 16 bytes long.
Data: <°[Ÿm§ > B0 5B 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A76D9F5310, 16 bytes long.
Data: < [Ÿm§ > 88 5B 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002A76D9F4FA0, 16 bytes long.
Data: <`[Ÿm§ > 60 5B 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002A76D9F4F50, 16 bytes long.
Data: < â m§ > 80 E2 9D 6D A7 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002A76D9DE280, 40 bytes long.
Data: <POŸm§ eŸm§ > 50 4F 9F 6D A7 02 00 00 80 65 9F 6D A7 02 00 00
{252} normal block at 0x000002A76D9F55E0, 16 bytes long.
Data: <@[Ÿm§ > 40 5B 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002A76D9F5130, 16 bytes long.
Data: < [Ÿm§ > 18 5B 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000002A76D9F0B70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000002A76D9F5220, 16 bytes long.
Data: <ðZŸm§ > F0 5A 9F 6D A7 02 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000002A76D9F5AF0, 992 bytes long.
Data: < RŸm§ p Ÿm§ > 20 52 9F 6D A7 02 00 00 70 0B 9F 6D A7 02 00 00
{84} normal block at 0x000002A76D9F04B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000002A76D9ED360, 16 bytes long.
Data: <0Ú m§ > 30 DA 9D 6D A7 02 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000002A76D9DDA30, 40 bytes long.
Data: <`Óžm§ ° Ÿm§ > 60 D3 9E 6D A7 02 00 00 B0 04 9F 6D A7 02 00 00
{61} normal block at 0x000002A76D9ED090, 16 bytes long.
Data: < êŒ+ö > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A76D9ED040, 16 bytes long.
Data: <@éŒ+ö > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002A76D9ED3B0, 16 bytes long.
Data: <øW‰+ö > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002A76D9ED860, 16 bytes long.
Data: <ØW‰+ö > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002A76D9ED310, 16 bytes long.
Data: <P ‰+ö > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002A76D9ED7C0, 16 bytes long.
Data: <0 ‰+ö > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002A76D9ED770, 16 bytes long.
Data: <à ‰+ö > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002A76D9ECEB0, 16 bytes long.
Data: < ‰+ö > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002A76D9ED2C0, 16 bytes long.
Data: <p ‰+ö > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000002A76D9ED6D0, 16 bytes long.
Data: < À‡+ö > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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