Task 38616591
| Name | p38_2_A04_A29_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND8375_1 |
| Workunit | 31568418 |
| Created | 17 Apr 2026, 21:34:06 UTC |
| Sent | 17 Apr 2026, 21:34:19 UTC |
| Report deadline | 22 Apr 2026, 21:34:19 UTC |
| Received | 18 Apr 2026, 15:43:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649498 |
| Run time | 2 hours 46 min 59 sec |
| CPU time | 2 hours 46 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 59,039.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 747.95 MB |
| Peak swap size | 13.05 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:35:28 (79220): wrapper (7.9.26016): starting
17:35:29 (79220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
17:35:30 (79220): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:35:30 (79220): 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.
11:03:12 (11660): wrapper (7.9.26016): starting
11:03:12 (11660): 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
11:42:35 (11660): C:/Windows/system32/cmd.exe exited; CPU time 2438.187500
11:42:35 (11660): 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: 52134178 bytes.
Dumping objects ->
{1936} normal block at 0x0000027864BE5240, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1925} normal block at 0x0000027864BE5010, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1914} normal block at 0x0000027864BE5080, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1903} normal block at 0x0000027864BE4F30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1892} normal block at 0x0000027864BE4D00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1861} normal block at 0x0000027864BCF560, 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) : {1848} normal block at 0x0000027864BE7600, 8 bytes long.
Data: < dx > 00 00 FD 64 78 02 00 00
{306} normal block at 0x0000027864BE7150, 8 bytes long.
Data: < | dx > C0 7C BE 64 78 02 00 00
{297} normal block at 0x0000027864BD2760, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000027864BE6F70, 16 bytes long.
Data: < { dx > C8 7B BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027864BE7560, 16 bytes long.
Data: < { dx > A0 7B BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027864BE0F50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000027864BE68E0, 16 bytes long.
Data: <x{ dx > 78 7B BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027864BE77E0, 16 bytes long.
Data: <P{ dx > 50 7B BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027864BE7790, 16 bytes long.
Data: <({ dx > 28 7B BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027864BE7740, 16 bytes long.
Data: < { dx > 00 7B BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027864BE5160, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000027864BE7510, 16 bytes long.
Data: <X dx > 58 F9 BC 64 78 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027864BE06B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000027864BE76A0, 16 bytes long.
Data: <0 dx > 30 F9 BC 64 78 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027864BE71A0, 16 bytes long.
Data: < dx > 08 F9 BC 64 78 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027864BE6DE0, 16 bytes long.
Data: < dx > E0 F8 BC 64 78 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027864BE6D90, 16 bytes long.
Data: < dx > B8 F8 BC 64 78 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027864BE6F20, 16 bytes long.
Data: < dx > 90 F8 BC 64 78 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027864BE6A20, 16 bytes long.
Data: <h dx > 68 F8 BC 64 78 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027864BE0290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000027864BE74C0, 16 bytes long.
Data: <@ dx > 40 F8 BC 64 78 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027864BCF840, 320 bytes long.
Data: < t dx dx > C0 74 BE 64 78 02 00 00 90 02 BE 64 78 02 00 00
{276} normal block at 0x0000027864BE6D40, 16 bytes long.
Data: < z dx > E0 7A BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027864BE6BB0, 16 bytes long.
Data: < z dx > B8 7A BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027864BE00B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000027864BE73D0, 16 bytes long.
Data: < z dx > 90 7A BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027864BE0230, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000027864BE76F0, 16 bytes long.
Data: < y dx > D8 79 BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027864BE6A70, 16 bytes long.
Data: < y dx > B0 79 BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027864BE7470, 16 bytes long.
Data: < y dx > 88 79 BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027864BE6CF0, 16 bytes long.
Data: <`y dx > 60 79 BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027864BE7830, 16 bytes long.
Data: <8y dx > 38 79 BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027864BE6CA0, 16 bytes long.
Data: < y dx > 10 79 BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027864BE7420, 16 bytes long.
Data: < L dx > 90 4C BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027864BE4C90, 40 bytes long.
Data: < t dx ` dx > 20 74 BE 64 78 02 00 00 60 F5 BC 64 78 02 00 00
{262} normal block at 0x0000027864BE6C50, 16 bytes long.
Data: < x dx > F0 78 BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027864BE6FC0, 16 bytes long.
Data: < x dx > C8 78 BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027864BE0470, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000027864BE6B60, 16 bytes long.
Data: < x dx > A0 78 BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027864BE78A0, 992 bytes long.
Data: <`k dx p dx > 60 6B BE 64 78 02 00 00 70 04 BE 64 78 02 00 00
{94} normal block at 0x0000027864BE0890, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000027864BDE0F0, 16 bytes long.
Data: < M dx > E0 4D BE 64 78 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000027864BE4DE0, 40 bytes long.
Data: < dx dx > F0 E0 BD 64 78 02 00 00 90 08 BE 64 78 02 00 00
{71} normal block at 0x0000027864BDE230, 16 bytes long.
Data: < > 80 EA B0 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027864BDE460, 16 bytes long.
Data: <@ > 40 E9 B0 BC F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027864BDE410, 16 bytes long.
Data: < W > F8 57 AD BC F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027864BDE5A0, 16 bytes long.
Data: < W > D8 57 AD BC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027864BDE5F0, 16 bytes long.
Data: <P > 50 04 AD BC F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027864BDE500, 16 bytes long.
Data: <0 > 30 04 AD BC F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027864BDDCE0, 16 bytes long.
Data: < > E0 02 AD BC F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027864BDDC40, 16 bytes long.
Data: < > 10 04 AD BC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027864BDE4B0, 16 bytes long.
Data: <p > 70 04 AD BC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027864BDDD80, 16 bytes long.
Data: < > 18 C0 AB BC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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