Task 38613426
| Name | MCL1_A02_A25_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND1232_0 |
| Workunit | 31565910 |
| Created | 16 Apr 2026, 19:53:29 UTC |
| Sent | 16 Apr 2026, 19:53:34 UTC |
| Report deadline | 21 Apr 2026, 19:53:34 UTC |
| Received | 17 Apr 2026, 7:29:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 598310 |
| Run time | 3 hours 37 min 33 sec |
| CPU time | 3 hours 33 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 462.05 MB |
| Peak swap size | 6.43 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:49:32 (35420): wrapper (7.9.26016): starting
19:49:32 (35420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A25_0.pdb
QB_A02_A25_0.xml
QB_A02_A25.inpcrd
QB_A02_A25_input.yaml
QB_A02_A25.pdb
QB_A02_A25.prmtop
QB_A02_A25_sys.xml
run.bat
run.sh
19:49:33 (35420): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:49:33 (35420): 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\4\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\4\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) : {3835111} normal block at 0x000001AB62A3DA50, 8 bytes long.
Data: < b > 00 00 E3 62 AB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001AB62B1EB80, 1080 bytes long.
Data: < > B4 05 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AB62A31420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:45:26 (35092): wrapper (7.9.26016): starting
21:45:26 (35092): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:28:57 (35092): C:/Windows/system32/cmd.exe exited; CPU time 9680.390625
00:28:57 (35092): 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: 182495882 bytes.
Dumping objects ->
{1545} normal block at 0x0000026F4BB14700, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000026F4BB14BD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x0000026F4BB14690, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1512} normal block at 0x0000026F4BB14B60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1501} normal block at 0x0000026F4BB14770, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1470} normal block at 0x0000026F4BB015E0, 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) : {1457} normal block at 0x0000026F4BB15E10, 8 bytes long.
Data: < Ko > 00 00 EB 4B 6F 02 00 00
{305} normal block at 0x0000026F4BB15F00, 8 bytes long.
Data: <@h Ko > 40 68 B1 4B 6F 02 00 00
{296} normal block at 0x0000026F4BAFF010, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000026F4BB15500, 16 bytes long.
Data: <Hg Ko > 48 67 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026F4BB155A0, 16 bytes long.
Data: < g Ko > 20 67 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026F4BB0F900, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000026F4BB15DC0, 16 bytes long.
Data: < f Ko > F8 66 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026F4BB15FA0, 16 bytes long.
Data: < f Ko > D0 66 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026F4BB15960, 16 bytes long.
Data: < f Ko > A8 66 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026F4BB15CD0, 16 bytes long.
Data: < f Ko > 80 66 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026F4BB14D20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000026F4BB154B0, 16 bytes long.
Data: <h Ko > 68 02 B0 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026F4BB0F360, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000026F4BB15C80, 16 bytes long.
Data: <@ Ko > 40 02 B0 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026F4BB15EB0, 16 bytes long.
Data: < Ko > 18 02 B0 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026F4BB15C30, 16 bytes long.
Data: < Ko > F0 01 B0 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026F4BB15910, 16 bytes long.
Data: < Ko > C8 01 B0 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026F4BB161D0, 16 bytes long.
Data: < Ko > A0 01 B0 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026F4BB16180, 16 bytes long.
Data: <x Ko > 78 01 B0 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026F4BB0F780, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000026F4BB16130, 16 bytes long.
Data: <P Ko > 50 01 B0 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026F4BB00150, 320 bytes long.
Data: <0a Ko Ko > 30 61 B1 4B 6F 02 00 00 80 F7 B0 4B 6F 02 00 00
{275} normal block at 0x0000026F4BB15820, 16 bytes long.
Data: <`f Ko > 60 66 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026F4BB15B90, 16 bytes long.
Data: <8f Ko > 38 66 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026F4BB0F8A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000026F4BB15D70, 16 bytes long.
Data: < f Ko > 10 66 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026F4BB0FD20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000026F4BB15F50, 16 bytes long.
Data: <Xe Ko > 58 65 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026F4BB15D20, 16 bytes long.
Data: <0e Ko > 30 65 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026F4BB158C0, 16 bytes long.
Data: < e Ko > 08 65 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026F4BB15E60, 16 bytes long.
Data: < d Ko > E0 64 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026F4BB15BE0, 16 bytes long.
Data: < d Ko > B8 64 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026F4BB157D0, 16 bytes long.
Data: < d Ko > 90 64 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026F4BB160E0, 16 bytes long.
Data: < G Ko > E0 47 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026F4BB147E0, 40 bytes long.
Data: < ` Ko Ko > E0 60 B1 4B 6F 02 00 00 E0 15 B0 4B 6F 02 00 00
{261} normal block at 0x0000026F4BB16090, 16 bytes long.
Data: <pd Ko > 70 64 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026F4BB15730, 16 bytes long.
Data: <Hd Ko > 48 64 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026F4BB0FC60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000026F4BB15B40, 16 bytes long.
Data: < d Ko > 20 64 B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026F4BB16420, 992 bytes long.
Data: <@[ Ko ` Ko > 40 5B B1 4B 6F 02 00 00 60 FC B0 4B 6F 02 00 00
{93} normal block at 0x0000026F4BB0F720, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000026F4BB0DDB0, 16 bytes long.
Data: < J Ko > F0 4A B1 4B 6F 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000026F4BB14AF0, 40 bytes long.
Data: < Ko Ko > B0 DD B0 4B 6F 02 00 00 20 F7 B0 4B 6F 02 00 00
{70} normal block at 0x0000026F4BB0D450, 16 bytes long.
Data: < s > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026F4BB0D590, 16 bytes long.
Data: <@ s > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026F4BB0D2C0, 16 bytes long.
Data: < Wp > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026F4BB0DB30, 16 bytes long.
Data: < Wp > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026F4BB0DAE0, 16 bytes long.
Data: <P p > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026F4BB0DE50, 16 bytes long.
Data: <0 p > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026F4BB0D4A0, 16 bytes long.
Data: < p > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026F4BB0D950, 16 bytes long.
Data: < p > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026F4BB0D6D0, 16 bytes long.
Data: <p p > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026F4BB0DD60, 16 bytes long.
Data: < n > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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