Task 38609570
| Name | MCL1_A27_A24_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND2950_0 |
| Workunit | 31562602 |
| Created | 15 Apr 2026, 0:49:04 UTC |
| Sent | 15 Apr 2026, 0:49:18 UTC |
| Report deadline | 20 Apr 2026, 0:49:18 UTC |
| Received | 15 Apr 2026, 13:40:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638290 |
| Run time | 2 hours 18 min 20 sec |
| CPU time | 2 hours 17 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,232.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 493.38 MB |
| Peak swap size | 12.68 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:22:11 (10932): wrapper (7.9.26016): starting
07:22:11 (10932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A24_0.pdb
QB_A27_A24_0.xml
QB_A27_A24.inpcrd
QB_A27_A24_input.yaml
QB_A27_A24.pdb
QB_A27_A24.prmtop
QB_A27_A24_sys.xml
run.bat
run.sh
07:22:12 (10932): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:22:12 (10932): 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\33\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\33\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
09:39:37 (10932): C:/Windows/system32/cmd.exe exited; CPU time 8278.203125
09:39:37 (10932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 151346293 bytes.
Dumping objects ->
{3835266} normal block at 0x000001F3EF7D4E40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x000001F3EF7D4D60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000001F3EF7D4DD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835233} normal block at 0x000001F3EF7D4CF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000001F3EF7D4890, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835191} normal block at 0x000001F3F1564540, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x000001F3EF83A240, 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) : {3835177} normal block at 0x000001F3EF7CDC30, 8 bytes long.
Data: < 1ñó > 00 00 31 F1 F3 01 00 00
{3834559} normal block at 0x000001F3EF839880, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001F3EF7CD910, 8 bytes long.
Data: < ×{ïó > 90 D7 7B EF F3 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001F3EF7C07D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F3EF7C2550, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001F3EF7D5930, 16 bytes long.
Data: < g}ïó > 18 67 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F3EF7D5700, 16 bytes long.
Data: <ðf}ïó > F0 66 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F3EF7D07D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001F3EF7D59D0, 16 bytes long.
Data: <Èf}ïó > C8 66 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F3EF7D5610, 16 bytes long.
Data: < f}ïó > A0 66 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F3EF7D60B0, 16 bytes long.
Data: <xf}ïó > 78 66 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F3EF7D6060, 16 bytes long.
Data: <Pf}ïó > 50 66 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F3EF7D4820, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001F3EF7D5C00, 16 bytes long.
Data: <Øù{ïó > D8 F9 7B EF F3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F3EF7D1010, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001F3EF7D5D40, 16 bytes long.
Data: <°ù{ïó > B0 F9 7B EF F3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F3EF7D5980, 16 bytes long.
Data: < ù{ïó > 88 F9 7B EF F3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F3EF7D55C0, 16 bytes long.
Data: <`ù{ïó > 60 F9 7B EF F3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F3EF7D5480, 16 bytes long.
Data: <8ù{ïó > 38 F9 7B EF F3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F3EF7D5520, 16 bytes long.
Data: < ù{ïó > 10 F9 7B EF F3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F3EF7D5BB0, 16 bytes long.
Data: <èø{ïó > E8 F8 7B EF F3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F3EF7D0D10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001F3EF7D5B60, 16 bytes long.
Data: <Àø{ïó > C0 F8 7B EF F3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F3EF7BF8C0, 320 bytes long.
Data: <`[}ïó }ïó > 60 5B 7D EF F3 01 00 00 10 0D 7D EF F3 01 00 00
{272} normal block at 0x000001F3EF7D6100, 16 bytes long.
Data: <0f}ïó > 30 66 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F3EF7D6240, 16 bytes long.
Data: < f}ïó > 08 66 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F3EF7D13D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001F3EF7D6150, 16 bytes long.
Data: <àe}ïó > E0 65 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F3EF7D0F50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001F3EF7D5B10, 16 bytes long.
Data: <(e}ïó > 28 65 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F3EF7D5570, 16 bytes long.
Data: < e}ïó > 00 65 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F3EF7D5AC0, 16 bytes long.
Data: <Ød}ïó > D8 64 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F3EF7D5DE0, 16 bytes long.
Data: <°d}ïó > B0 64 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F3EF7D5CA0, 16 bytes long.
Data: < d}ïó > 88 64 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F3EF7D5E30, 16 bytes long.
Data: <`d}ïó > 60 64 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F3EF7D5F70, 16 bytes long.
Data: < I}ïó > 00 49 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F3EF7D4900, 40 bytes long.
Data: <p_}ïó @EVñó > 70 5F 7D EF F3 01 00 00 40 45 56 F1 F3 01 00 00
{258} normal block at 0x000001F3EF7D6380, 16 bytes long.
Data: <@d}ïó > 40 64 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F3EF7D61A0, 16 bytes long.
Data: < d}ïó > 18 64 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F3EF7D14F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001F3EF7D58E0, 16 bytes long.
Data: <ðc}ïó > F0 63 7D EF F3 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F3EF7D63F0, 992 bytes long.
Data: <àX}ïó ð }ïó > E0 58 7D EF F3 01 00 00 F0 14 7D EF F3 01 00 00
{90} normal block at 0x000001F3EF7D0650, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001F3EF7CD5A0, 16 bytes long.
Data: < à{ïó > A0 E0 7B EF F3 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001F3EF7BE0A0, 40 bytes long.
Data: < Õ|ïó P }ïó > A0 D5 7C EF F3 01 00 00 50 06 7D EF F3 01 00 00
{67} normal block at 0x000001F3EF7CD1E0, 16 bytes long.
Data: < êÙÕ÷ > 80 EA D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F3EF7CD2D0, 16 bytes long.
Data: <@éÙÕ÷ > 40 E9 D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F3EF7CD0F0, 16 bytes long.
Data: <øWÖÕ÷ > F8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F3EF7CD000, 16 bytes long.
Data: <ØWÖÕ÷ > D8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F3EF7CD640, 16 bytes long.
Data: <P ÖÕ÷ > 50 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F3EF7CD3C0, 16 bytes long.
Data: <0 ÖÕ÷ > 30 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F3EF7CCF10, 16 bytes long.
Data: <à ÖÕ÷ > E0 02 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F3EF7CDB90, 16 bytes long.
Data: < ÖÕ÷ > 10 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F3EF7CD960, 16 bytes long.
Data: <p ÖÕ÷ > 70 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F3EF7CD320, 16 bytes long.
Data: < ÀÔÕ÷ > 18 C0 D4 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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