Task 38612479
| Name | MCL1_A20_A04_r0_1-QUICO_ATM_OpenFF_MCL1-5-6-RND9183_0 |
| Workunit | 31565086 |
| Created | 16 Apr 2026, 7:46:47 UTC |
| Sent | 16 Apr 2026, 7:46:49 UTC |
| Report deadline | 21 Apr 2026, 7:46:49 UTC |
| Received | 16 Apr 2026, 12:07:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649549 |
| Run time | 4 hours 18 min 14 sec |
| CPU time | 2 hours 51 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,660.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 532.25 MB |
| Peak swap size | 9.65 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:49:38 (3376): wrapper (7.9.26016): starting
00:49:38 (3376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
00:49:39 (3376): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:49:39 (3376): 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\0\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\0\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
05:06:40 (3376): C:/Windows/system32/cmd.exe exited; CPU time 10284.218750
05:06:40 (3376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 181063835 bytes.
Dumping objects ->
{3835503} normal block at 0x0000024A59B853A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835492} normal block at 0x0000024A59B85330, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x0000024A59B85250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835470} normal block at 0x0000024A59B851E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835459} normal block at 0x0000024A59B85560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835428} normal block at 0x0000024A5BA19B60, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835415} normal block at 0x0000024A59B7D9A0, 8 bytes long.
Data: < h[J > 00 00 68 5B 4A 02 00 00
{3833953} normal block at 0x0000024A59B7D450, 8 bytes long.
Data: <På’[J > 50 E5 92 5B 4A 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024A59B70E50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024A59B72020, 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 0x0000024A59B85E40, 16 bytes long.
Data: < k¸YJ > 88 6B B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024A59B867F0, 16 bytes long.
Data: <`k¸YJ > 60 6B B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024A59B81260, 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 0x0000024A59B862F0, 16 bytes long.
Data: <8k¸YJ > 38 6B B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024A59B86750, 16 bytes long.
Data: < k¸YJ > 10 6B B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024A59B85C60, 16 bytes long.
Data: <èj¸YJ > E8 6A B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024A59B86110, 16 bytes long.
Data: <Àj¸YJ > C0 6A B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024A59B854F0, 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 0x0000024A59B858F0, 16 bytes long.
Data: <8ó¶YJ > 38 F3 B6 59 4A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024A59B81080, 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 0x0000024A59B85DF0, 16 bytes long.
Data: < ó¶YJ > 10 F3 B6 59 4A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024A59B85DA0, 16 bytes long.
Data: <èò¶YJ > E8 F2 B6 59 4A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024A59B85B20, 16 bytes long.
Data: <Àò¶YJ > C0 F2 B6 59 4A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024A59B858A0, 16 bytes long.
Data: < ò¶YJ > 98 F2 B6 59 4A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024A59B861B0, 16 bytes long.
Data: <pò¶YJ > 70 F2 B6 59 4A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024A59B86160, 16 bytes long.
Data: <Hò¶YJ > 48 F2 B6 59 4A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024A59B80CC0, 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 0x0000024A59B85D50, 16 bytes long.
Data: < ò¶YJ > 20 F2 B6 59 4A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024A59B6F220, 320 bytes long.
Data: <P]¸YJ À ¸YJ > 50 5D B8 59 4A 02 00 00 C0 0C B8 59 4A 02 00 00
{272} normal block at 0x0000024A59B86570, 16 bytes long.
Data: < j¸YJ > A0 6A B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024A59B86480, 16 bytes long.
Data: <xj¸YJ > 78 6A B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024A59B80C60, 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 0x0000024A59B86020, 16 bytes long.
Data: <Pj¸YJ > 50 6A B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024A59B811A0, 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 0x0000024A59B85D00, 16 bytes long.
Data: < i¸YJ > 98 69 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024A59B85A80, 16 bytes long.
Data: <pi¸YJ > 70 69 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024A59B85FD0, 16 bytes long.
Data: <Hi¸YJ > 48 69 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024A59B862A0, 16 bytes long.
Data: < i¸YJ > 20 69 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024A59B85BC0, 16 bytes long.
Data: <øh¸YJ > F8 68 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024A59B86520, 16 bytes long.
Data: <Ðh¸YJ > D0 68 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024A59B86340, 16 bytes long.
Data: <pQ¸YJ > 70 51 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024A59B85170, 40 bytes long.
Data: <@c¸YJ `›¡[J > 40 63 B8 59 4A 02 00 00 60 9B A1 5B 4A 02 00 00
{258} normal block at 0x0000024A59B86200, 16 bytes long.
Data: <°h¸YJ > B0 68 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024A59B85A30, 16 bytes long.
Data: < h¸YJ > 88 68 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024A59B810E0, 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 0x0000024A59B85990, 16 bytes long.
Data: <`h¸YJ > 60 68 B8 59 4A 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000024A59B86860, 992 bytes long.
Data: < Y¸YJ à ¸YJ > 90 59 B8 59 4A 02 00 00 E0 10 B8 59 4A 02 00 00
{90} normal block at 0x0000024A59B80BA0, 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 0x0000024A59B7D130, 16 bytes long.
Data: < ï¶YJ > 20 EF B6 59 4A 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000024A59B6EF20, 40 bytes long.
Data: <0Ñ·YJ   ¸YJ > 30 D1 B7 59 4A 02 00 00 A0 0B B8 59 4A 02 00 00
{67} normal block at 0x0000024A59B7D5E0, 16 bytes long.
Data: < êG«ö > 80 EA 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024A59B7DDB0, 16 bytes long.
Data: <@éG«ö > 40 E9 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024A59B7DBD0, 16 bytes long.
Data: <øWD«ö > F8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024A59B7D1D0, 16 bytes long.
Data: <ØWD«ö > D8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024A59B7D900, 16 bytes long.
Data: <P D«ö > 50 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024A59B7D6D0, 16 bytes long.
Data: <0 D«ö > 30 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024A59B7D590, 16 bytes long.
Data: <à D«ö > E0 02 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024A59B7D270, 16 bytes long.
Data: < D«ö > 10 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024A59B7D860, 16 bytes long.
Data: <p D«ö > 70 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024A59B7DB30, 16 bytes long.
Data: < ÀB«ö > 18 C0 42 AB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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