Task 38629563
| Name | MCL1_RE_A16_A34_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND7742_0 |
| Workunit | 31579013 |
| Created | 25 Apr 2026, 5:30:22 UTC |
| Sent | 25 Apr 2026, 5:30:29 UTC |
| Report deadline | 30 Apr 2026, 5:30:29 UTC |
| Received | 25 Apr 2026, 13:15:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651905 |
| Run time | 3 hours 12 min 18 sec |
| CPU time | 2 hours 29 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,629.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 549.71 MB |
| Peak swap size | 6.74 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:05:20 (48200): wrapper (7.9.26016): starting
09:05:20 (48200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A34_0.pdb
QB_A16_A34_0.xml
QB_A16_A34.inpcrd
QB_A16_A34_input.yaml
QB_A16_A34.pdb
QB_A16_A34.prmtop
QB_A16_A34_sys.xml
run.bat
run.sh
09:05:21 (48200): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:05:21 (48200): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835460} normal block at 0x000001E59AEBD2C0, 8 bytes long.
Data: < > 00 00 E7 9A E5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001E59CB11ED0, 1080 bytes long.
Data: <8 P > 38 15 01 00 CD CD CD CD 50 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E59AEB11C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:03:33 (48908): wrapper (7.9.26016): starting
13:03:33 (48908): 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
16:14:54 (48908): C:/Windows/system32/cmd.exe exited; CPU time 8950.328125
16:14:54 (48908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 146540010 bytes.
Dumping objects ->
{1897} normal block at 0x000001EC09703B20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1886} normal block at 0x000001EC09703EA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1875} normal block at 0x000001EC09703810, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1864} normal block at 0x000001EC09703AB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1853} normal block at 0x000001EC097038F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1822} normal block at 0x000001EC096F05A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1811} normal block at 0x000001EC096ED0C0, 155 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) : {1808} normal block at 0x000001EC09704AB0, 8 bytes long.
Data: < > 00 00 BD 09 EC 01 00 00
{1035} normal block at 0x000001EC096EBF00, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x000001EC09704C40, 8 bytes long.
Data: < Xp > 00 58 70 09 EC 01 00 00
{294} normal block at 0x000001EC096F1C20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001EC097051E0, 16 bytes long.
Data: < Wp > 08 57 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EC097047E0, 16 bytes long.
Data: < Vp > E0 56 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EC09700C60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001EC097046F0, 16 bytes long.
Data: < Vp > B8 56 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EC09704F10, 16 bytes long.
Data: < Vp > 90 56 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EC09704A60, 16 bytes long.
Data: <hVp > 68 56 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EC09705000, 16 bytes long.
Data: <@Vp > 40 56 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EC09703B90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001EC09705280, 16 bytes long.
Data: <8 o > 38 05 6F 09 EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EC09701560, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001EC097046A0, 16 bytes long.
Data: < o > 10 05 6F 09 EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EC097044C0, 16 bytes long.
Data: < o > E8 04 6F 09 EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EC09704D80, 16 bytes long.
Data: < o > C0 04 6F 09 EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EC09704970, 16 bytes long.
Data: < o > 98 04 6F 09 EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EC09704790, 16 bytes long.
Data: <p o > 70 04 6F 09 EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EC09704470, 16 bytes long.
Data: <H o > 48 04 6F 09 EC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EC09700EA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001EC097050F0, 16 bytes long.
Data: < o > 20 04 6F 09 EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EC096F0420, 320 bytes long.
Data: < Pp p > F0 50 70 09 EC 01 00 00 A0 0E 70 09 EC 01 00 00
{273} normal block at 0x000001EC09704830, 16 bytes long.
Data: < Vp > 20 56 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EC09704880, 16 bytes long.
Data: < Up > F8 55 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EC09701080, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001EC09705190, 16 bytes long.
Data: < Up > D0 55 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EC097008A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001EC09704420, 16 bytes long.
Data: < Up > 18 55 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EC09704E20, 16 bytes long.
Data: < Tp > F0 54 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EC09704920, 16 bytes long.
Data: < Tp > C8 54 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EC09704D30, 16 bytes long.
Data: < Tp > A0 54 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EC09704740, 16 bytes long.
Data: <xTp > 78 54 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EC09704650, 16 bytes long.
Data: <PTp > 50 54 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EC09705370, 16 bytes long.
Data: < 8p > 80 38 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EC09703880, 40 bytes long.
Data: <pSp o > 70 53 70 09 EC 01 00 00 A0 05 6F 09 EC 01 00 00
{259} normal block at 0x000001EC09704B00, 16 bytes long.
Data: <0Tp > 30 54 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EC09704FB0, 16 bytes long.
Data: < Tp > 08 54 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EC09700DE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001EC09704DD0, 16 bytes long.
Data: < Sp > E0 53 70 09 EC 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001EC097053E0, 992 bytes long.
Data: < Mp p > D0 4D 70 09 EC 01 00 00 E0 0D 70 09 EC 01 00 00
{91} normal block at 0x000001EC097014A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001EC096FD0F0, 16 bytes long.
Data: < n > B0 F0 6E 09 EC 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001EC096EF0B0, 40 bytes long.
Data: < o p > F0 D0 6F 09 EC 01 00 00 A0 14 70 09 EC 01 00 00
{68} normal block at 0x000001EC096FD4B0, 16 bytes long.
Data: < @' > 80 EA 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EC096FD9B0, 16 bytes long.
Data: <@ @' > 40 E9 40 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EC096FDB40, 16 bytes long.
Data: < W=' > F8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EC096FD870, 16 bytes long.
Data: < W=' > D8 57 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EC096FD6E0, 16 bytes long.
Data: <P =' > 50 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EC096FD690, 16 bytes long.
Data: <0 =' > 30 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EC096FD3C0, 16 bytes long.
Data: < =' > E0 02 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EC096FD1E0, 16 bytes long.
Data: < =' > 10 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EC096FDD20, 16 bytes long.
Data: <p =' > 70 04 3D 27 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EC096FDCD0, 16 bytes long.
Data: < ;' > 18 C0 3B 27 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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