Task 38613994
| Name | MCL1_A15_A23_r0_1-QUICO_ATM_OpenFF_MCL1-5-6-RND4164_0 |
| Workunit | 31566399 |
| Created | 17 Apr 2026, 6:13:56 UTC |
| Sent | 17 Apr 2026, 6:14:01 UTC |
| Report deadline | 22 Apr 2026, 6:14:01 UTC |
| Received | 17 Apr 2026, 14:44:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651346 |
| Run time | 4 hours 34 min |
| CPU time | 4 hours 12 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,331.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.70 MB |
| Peak swap size | 12.60 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:01:16 (11416): wrapper (7.9.26016): starting
05:01:16 (11416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A23_0.pdb
QB_A15_A23_0.xml
QB_A15_A23.inpcrd
QB_A15_A23_input.yaml
QB_A15_A23.pdb
QB_A15_A23.prmtop
QB_A15_A23_sys.xml
run.bat
run.sh
05:01:17 (11416): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:01:17 (11416): 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\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 'C:\ProgramData\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
09:34:35 (11416): C:/Windows/system32/cmd.exe exited; CPU time 15132.578125
09:34:35 (11416): 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: 197637307 bytes.
Dumping objects ->
{3835568} normal block at 0x000002EB2F682E20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835557} normal block at 0x000002EB2F683210, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835546} normal block at 0x000002EB2F682D40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835535} normal block at 0x000002EB2F682CD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835524} normal block at 0x000002EB2F682BF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835493} normal block at 0x000002EB313A48C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835482} normal block at 0x000002EB2F6AA5C0, 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) : {3835479} normal block at 0x000002EB2F67D9B0, 8 bytes long.
Data: < _/ë > 00 00 5F 2F EB 02 00 00
{3834703} normal block at 0x000002EB2F66DCF0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000002EB2F67DAF0, 8 bytes long.
Data: < Õf/ë > 00 D5 66 2F EB 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002EB2F670670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002EB2F671710, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002EB2F683A30, 16 bytes long.
Data: <ØOh/ë > D8 4F 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002EB2F683DA0, 16 bytes long.
Data: <°Oh/ë > B0 4F 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002EB2F680740, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000002EB2F683FD0, 16 bytes long.
Data: < Oh/ë > 88 4F 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002EB2F683E40, 16 bytes long.
Data: <`Oh/ë > 60 4F 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002EB2F6842F0, 16 bytes long.
Data: <8Oh/ë > 38 4F 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002EB2F684390, 16 bytes long.
Data: < Oh/ë > 10 4F 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002EB2F66C470, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000002EB2F6842A0, 16 bytes long.
Data: <Xðf/ë > 58 F0 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002EB2F6811C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002EB2F683DF0, 16 bytes long.
Data: <0ðf/ë > 30 F0 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002EB2F6839E0, 16 bytes long.
Data: < ðf/ë > 08 F0 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002EB2F684070, 16 bytes long.
Data: <àïf/ë > E0 EF 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002EB2F684480, 16 bytes long.
Data: <¸ïf/ë > B8 EF 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002EB2F684750, 16 bytes long.
Data: < ïf/ë > 90 EF 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002EB2F683B70, 16 bytes long.
Data: <hïf/ë > 68 EF 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002EB2F680980, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000002EB2F683990, 16 bytes long.
Data: <@ïf/ë > 40 EF 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002EB2F66EF40, 320 bytes long.
Data: < 9h/ë h/ë > 90 39 68 2F EB 02 00 00 80 09 68 2F EB 02 00 00
{273} normal block at 0x000002EB2F683D50, 16 bytes long.
Data: <ðNh/ë > F0 4E 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002EB2F684250, 16 bytes long.
Data: <ÈNh/ë > C8 4E 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002EB2F680DA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000002EB2F683D00, 16 bytes long.
Data: < Nh/ë > A0 4E 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002EB2F681160, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000002EB2F684020, 16 bytes long.
Data: <èMh/ë > E8 4D 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002EB2F683940, 16 bytes long.
Data: <ÀMh/ë > C0 4D 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002EB2F683E90, 16 bytes long.
Data: < Mh/ë > 98 4D 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002EB2F6843E0, 16 bytes long.
Data: <pMh/ë > 70 4D 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002EB2F684840, 16 bytes long.
Data: <HMh/ë > 48 4D 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002EB2F6847F0, 16 bytes long.
Data: < Mh/ë > 20 4D 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002EB2F684200, 16 bytes long.
Data: < áf/ë > 20 E1 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002EB2F66E120, 40 bytes long.
Data: < Bh/ë ÀH:1ë > 00 42 68 2F EB 02 00 00 C0 48 3A 31 EB 02 00 00
{259} normal block at 0x000002EB2F684700, 16 bytes long.
Data: < Mh/ë > 00 4D 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002EB2F6841B0, 16 bytes long.
Data: <ØLh/ë > D8 4C 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002EB2F6810A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002EB2F6838F0, 16 bytes long.
Data: <°Lh/ë > B0 4C 68 2F EB 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002EB2F684CB0, 992 bytes long.
Data: <ð8h/ë   h/ë > F0 38 68 2F EB 02 00 00 A0 10 68 2F EB 02 00 00
{91} normal block at 0x000002EB2F680860, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002EB2F67CE20, 16 bytes long.
Data: < ®f/ë > 80 AE 66 2F EB 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002EB2F66AE80, 40 bytes long.
Data: < Îg/ë ` h/ë > 20 CE 67 2F EB 02 00 00 60 08 68 2F EB 02 00 00
{68} normal block at 0x000002EB2F67D870, 16 bytes long.
Data: < ê“Ù÷ > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002EB2F67DC30, 16 bytes long.
Data: <@é“Ù÷ > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002EB2F67D7D0, 16 bytes long.
Data: <øW Ù÷ > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002EB2F67D730, 16 bytes long.
Data: <ØW Ù÷ > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002EB2F67D2D0, 16 bytes long.
Data: <P Ù÷ > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002EB2F67D820, 16 bytes long.
Data: <0 Ù÷ > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002EB2F67DC80, 16 bytes long.
Data: <à Ù÷ > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002EB2F67CE70, 16 bytes long.
Data: < Ù÷ > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002EB2F67CF60, 16 bytes long.
Data: <p Ù÷ > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002EB2F67D780, 16 bytes long.
Data: < ÀŽÙ÷ > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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