Task 38614013
| Name | MCL1_A30_A15_r0_2-QUICO_ATM_OpenFF_MCL1-3-6-RND0908_0 |
| Workunit | 31566417 |
| Created | 17 Apr 2026, 6:34:52 UTC |
| Sent | 17 Apr 2026, 6:34:55 UTC |
| Report deadline | 22 Apr 2026, 6:34:55 UTC |
| Received | 17 Apr 2026, 9:25:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652067 |
| Run time | 2 hours 44 min 28 sec |
| CPU time | 2 hours 10 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 24,818.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 498.97 MB |
| Peak swap size | 6.55 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:41:38 (12548): wrapper (7.9.26016): starting
02:41:38 (12548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
02:41:39 (12548): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:41:39 (12548): 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
05:25:25 (12548): C:/Windows/system32/cmd.exe exited; CPU time 7818.937500
05:25:25 (12548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 120823839 bytes.
Dumping objects ->
{3835268} normal block at 0x000001C915993AF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x000001C915993A80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000001C915993C40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835235} normal block at 0x000001C915993930, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000001C915993620, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835193} normal block at 0x000001C9175B81E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x000001C9159821C0, 255 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) : {3835179} normal block at 0x000001C91598D750, 8 bytes long.
Data: < ä É > 00 00 E4 15 C9 01 00 00
{3834570} normal block at 0x000001C915981680, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001C91598CE90, 8 bytes long.
Data: <°–› É > B0 96 9B 15 C9 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C915981CC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C91597F350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001C915994AD0, 16 bytes long.
Data: <¨T É > A8 54 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C915994FD0, 16 bytes long.
Data: < T É > 80 54 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C915990EE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001C915994580, 16 bytes long.
Data: <XT É > 58 54 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C9159947B0, 16 bytes long.
Data: <0T É > 30 54 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C915994A80, 16 bytes long.
Data: < T É > 08 54 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C9159949E0, 16 bytes long.
Data: <àS É > E0 53 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C915993690, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001C9159950C0, 16 bytes long.
Data: < ÿ— É > 98 FF 97 15 C9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C915990B20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001C915994620, 16 bytes long.
Data: <pÿ— É > 70 FF 97 15 C9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C915994990, 16 bytes long.
Data: <Hÿ— É > 48 FF 97 15 C9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C915995020, 16 bytes long.
Data: < ÿ— É > 20 FF 97 15 C9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C915994300, 16 bytes long.
Data: <øþ— É > F8 FE 97 15 C9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C9159945D0, 16 bytes long.
Data: <Ðþ— É > D0 FE 97 15 C9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C915994B20, 16 bytes long.
Data: <¨þ— É > A8 FE 97 15 C9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C915990160, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{273} normal block at 0x000001C915994E40, 16 bytes long.
Data: < þ— É > 80 FE 97 15 C9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C91597FE80, 320 bytes long.
Data: <@N É ` É > 40 4E 99 15 C9 01 00 00 60 01 99 15 C9 01 00 00
{271} normal block at 0x000001C915994260, 16 bytes long.
Data: <ÀS É > C0 53 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C915994F80, 16 bytes long.
Data: < S É > 98 53 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C9159905E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001C9159943F0, 16 bytes long.
Data: <pS É > 70 53 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C915990DC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001C915994DF0, 16 bytes long.
Data: <¸R É > B8 52 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C915994D50, 16 bytes long.
Data: < R É > 90 52 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C915994A30, 16 bytes long.
Data: <hR É > 68 52 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C915994210, 16 bytes long.
Data: <@R É > 40 52 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C915994850, 16 bytes long.
Data: < R É > 18 52 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C9159941C0, 16 bytes long.
Data: <ðQ É > F0 51 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C915994760, 16 bytes long.
Data: <`; É > 60 3B 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C915993B60, 40 bytes long.
Data: <`G É à [ É > 60 47 99 15 C9 01 00 00 E0 81 5B 17 C9 01 00 00
{257} normal block at 0x000001C915994B70, 16 bytes long.
Data: <ÐQ É > D0 51 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C915994940, 16 bytes long.
Data: <¨Q É > A8 51 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C915990B80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001C915994350, 16 bytes long.
Data: < Q É > 80 51 99 15 C9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C915995180, 992 bytes long.
Data: <PC É É > 50 43 99 15 C9 01 00 00 80 0B 99 15 C9 01 00 00
{89} normal block at 0x000001C915990820, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001C91598D980, 16 bytes long.
Data: <°Ä— É > B0 C4 97 15 C9 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001C91597C4B0, 40 bytes long.
Data: < Ù É É > 80 D9 98 15 C9 01 00 00 20 08 99 15 C9 01 00 00
{66} normal block at 0x000001C91598D2A0, 16 bytes long.
Data: < ê £÷ > 80 EA 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C91598D700, 16 bytes long.
Data: <@é £÷ > 40 E9 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C91598D610, 16 bytes long.
Data: <øW £÷ > F8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C91598CDA0, 16 bytes long.
Data: <ØW £÷ > D8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C91598D570, 16 bytes long.
Data: <P £÷ > 50 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C91598CB70, 16 bytes long.
Data: <0 £÷ > 30 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C91598D4D0, 16 bytes long.
Data: <à £÷ > E0 02 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C91598D8E0, 16 bytes long.
Data: < £÷ > 10 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C91598D200, 16 bytes long.
Data: <p £÷ > 70 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C91598CEE0, 16 bytes long.
Data: < À £÷ > 18 C0 0E A3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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