Task 38610583
| Name | MCL1_A15_A13_r0_2-QUICO_ATM_OpenFF_MCL1-3-6-RND1899_0 |
| Workunit | 31563462 |
| Created | 15 Apr 2026, 11:20:54 UTC |
| Sent | 15 Apr 2026, 11:20:56 UTC |
| Report deadline | 20 Apr 2026, 11:20:56 UTC |
| Received | 21 Apr 2026, 19:40:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621622 |
| Run time | 8 hours 31 min 47 sec |
| CPU time | 6 hours 49 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,176.25 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 416.76 MB |
| Peak swap size | 6.57 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:29:16 (19560): wrapper (7.9.26016): starting
15:29:16 (19560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
15:29:18 (19560): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:29:18 (19560): 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.
14:10:46 (5148): wrapper (7.9.26016): starting
14:10:46 (5148): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
22:40:28 (5148): C:/Windows/system32/cmd.exe exited; CPU time 24553.390625
22:40:28 (5148): 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: 417898598 bytes.
Dumping objects ->
{1643} normal block at 0x0000019CA1EE5380, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1632} normal block at 0x0000019CA1EE4F90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1621} normal block at 0x0000019CA1EE5310, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1610} normal block at 0x0000019CA1EE53F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1599} normal block at 0x0000019CA1EE5460, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1568} normal block at 0x0000019CA1ED08D0, 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) : {1555} normal block at 0x0000019CA1EE59D0, 8 bytes long.
Data: < ' > 00 00 27 A2 9C 01 00 00
{308} normal block at 0x0000019CA1EE5C00, 8 bytes long.
Data: <Pi > 50 69 EE A1 9C 01 00 00
{299} normal block at 0x0000019CA1ED1FE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000019CA1EE5F20, 16 bytes long.
Data: <Xh > 58 68 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000019CA1EE5570, 16 bytes long.
Data: <0h > 30 68 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019CA1EE11D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000019CA1EE5C50, 16 bytes long.
Data: < h > 08 68 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019CA1EE5B60, 16 bytes long.
Data: < g > E0 67 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019CA1EE5D40, 16 bytes long.
Data: < g > B8 67 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019CA1EE5FC0, 16 bytes long.
Data: < g > 90 67 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019CA1EE52A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000019CA1EE5BB0, 16 bytes long.
Data: <h > 68 08 ED A1 9C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019CA1EE0D50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000019CA1EE61A0, 16 bytes long.
Data: <@ > 40 08 ED A1 9C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019CA1EE5700, 16 bytes long.
Data: < > 18 08 ED A1 9C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019CA1EE5E80, 16 bytes long.
Data: < > F0 07 ED A1 9C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019CA1EE62E0, 16 bytes long.
Data: < > C8 07 ED A1 9C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019CA1EE61F0, 16 bytes long.
Data: < > A0 07 ED A1 9C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019CA1EE5980, 16 bytes long.
Data: <x > 78 07 ED A1 9C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019CA1EE13B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000019CA1EE5E30, 16 bytes long.
Data: <P > 50 07 ED A1 9C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019CA1ED0750, 320 bytes long.
Data: <0^ > 30 5E EE A1 9C 01 00 00 B0 13 EE A1 9C 01 00 00
{278} normal block at 0x0000019CA1EE55C0, 16 bytes long.
Data: <pg > 70 67 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019CA1EE6010, 16 bytes long.
Data: <Hg > 48 67 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019CA1EE1950, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000019CA1EE5F70, 16 bytes long.
Data: < g > 20 67 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019CA1EE0DB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000019CA1EE58E0, 16 bytes long.
Data: <hf > 68 66 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019CA1EE5DE0, 16 bytes long.
Data: <@f > 40 66 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019CA1EE57F0, 16 bytes long.
Data: < f > 18 66 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019CA1EE6290, 16 bytes long.
Data: < e > F0 65 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019CA1EE5890, 16 bytes long.
Data: < e > C8 65 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019CA1EE5ED0, 16 bytes long.
Data: < e > A0 65 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019CA1EE5930, 16 bytes long.
Data: < O > 20 4F EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019CA1EE4F20, 40 bytes long.
Data: <0Y > 30 59 EE A1 9C 01 00 00 D0 08 ED A1 9C 01 00 00
{264} normal block at 0x0000019CA1EE6240, 16 bytes long.
Data: < e > 80 65 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019CA1EE5AC0, 16 bytes long.
Data: <Xe > 58 65 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019CA1EE1830, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000019CA1EE5B10, 16 bytes long.
Data: <0e > 30 65 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019CA1EE6530, 992 bytes long.
Data: < [ 0 > 10 5B EE A1 9C 01 00 00 30 18 EE A1 9C 01 00 00
{96} normal block at 0x0000019CA1EE1170, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000019CA1EDDE00, 16 bytes long.
Data: < P > 00 50 EE A1 9C 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000019CA1EE5000, 40 bytes long.
Data: < p > 00 DE ED A1 9C 01 00 00 70 11 EE A1 9C 01 00 00
{73} normal block at 0x0000019CA1EDD810, 16 bytes long.
Data: < m > 80 EA 0D 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000019CA1EDDC20, 16 bytes long.
Data: <@ m > 40 E9 0D 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000019CA1EDDF90, 16 bytes long.
Data: < W m > F8 57 0A 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019CA1EDE080, 16 bytes long.
Data: < W m > D8 57 0A 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019CA1EDD770, 16 bytes long.
Data: <P m > 50 04 0A 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019CA1EDDDB0, 16 bytes long.
Data: <0 m > 30 04 0A 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019CA1EDD310, 16 bytes long.
Data: < m > E0 02 0A 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019CA1EDD8B0, 16 bytes long.
Data: < m > 10 04 0A 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019CA1EDE170, 16 bytes long.
Data: <p m > 70 04 0A 6D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019CA1EDD270, 16 bytes long.
Data: < m > 18 C0 08 6D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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