Task 38642861
| Name | p38_3_A13_A31_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND0271_0 |
| Workunit | 31589499 |
| Created | 7 May 2026, 4:32:13 UTC |
| Sent | 7 May 2026, 4:32:19 UTC |
| Report deadline | 12 May 2026, 4:32:19 UTC |
| Received | 7 May 2026, 20:21:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629300 |
| Run time | 4 hours 2 min 48 sec |
| CPU time | 4 hours 2 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,156.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 705.81 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:33:09 (36268): wrapper (7.9.26016): starting
18:33:09 (36268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
18:33:10 (36268): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:33:10 (36268): 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\6\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\6\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) : {3835342} normal block at 0x00000283E8F7F2F0, 8 bytes long.
Data: < > 00 00 F0 E8 83 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000283EAD56560, 1080 bytes long.
Data: < > 94 7F 00 00 CD CD CD CD 84 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000283E8F74BE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:22:31 (30368): wrapper (7.9.26016): starting
06:22:31 (30368): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:20:02 (30368): C:/Windows/system32/cmd.exe exited; CPU time 11504.281250
10:20:02 (30368): 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: 249343658 bytes.
Dumping objects ->
{1773} normal block at 0x00000202111147F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1762} normal block at 0x0000020211114A90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1751} normal block at 0x0000020211114B00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1740} normal block at 0x0000020211114C50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1729} normal block at 0x00000202111148D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1698} normal block at 0x00000202110FEE20, 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) : {1685} normal block at 0x00000202111160E0, 8 bytes long.
Data: < Q > 00 00 51 11 02 02 00 00
{308} normal block at 0x00000202111157D0, 8 bytes long.
Data: <@h > 40 68 11 11 02 02 00 00
{299} normal block at 0x00000202111000E0, 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 0x0000020211116180, 16 bytes long.
Data: <Hg > 48 67 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020211115550, 16 bytes long.
Data: < g > 20 67 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020211110500, 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 0x0000020211115780, 16 bytes long.
Data: < f > F8 66 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020211115E10, 16 bytes long.
Data: < f > D0 66 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000202111162C0, 16 bytes long.
Data: < f > A8 66 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020211115C30, 16 bytes long.
Data: < f > 80 66 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020211114A20, 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 0x0000020211115730, 16 bytes long.
Data: <H > 48 0A 10 11 02 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000202111105C0, 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 0x0000020211115B90, 16 bytes long.
Data: < > 20 0A 10 11 02 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020211115EB0, 16 bytes long.
Data: < > F8 09 10 11 02 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000202111155F0, 16 bytes long.
Data: < > D0 09 10 11 02 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020211115A50, 16 bytes long.
Data: < > A8 09 10 11 02 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020211115DC0, 16 bytes long.
Data: < > 80 09 10 11 02 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020211115D70, 16 bytes long.
Data: <X > 58 09 10 11 02 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020211110200, 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 0x0000020211115A00, 16 bytes long.
Data: <0 > 30 09 10 11 02 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020211100930, 320 bytes long.
Data: < Z > 00 5A 11 11 02 02 00 00 00 02 11 11 02 02 00 00
{278} normal block at 0x0000020211115FF0, 16 bytes long.
Data: <`f > 60 66 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020211115500, 16 bytes long.
Data: <8f > 38 66 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000202111109E0, 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 0x00000202111159B0, 16 bytes long.
Data: < f > 10 66 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000202111102C0, 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 0x0000020211115B40, 16 bytes long.
Data: <Xe > 58 65 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000202111155A0, 16 bytes long.
Data: <0e > 30 65 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000202111156E0, 16 bytes long.
Data: < e > 08 65 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020211115F50, 16 bytes long.
Data: < d > E0 64 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000202111161D0, 16 bytes long.
Data: < d > B8 64 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020211115D20, 16 bytes long.
Data: < d > 90 64 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000202111154B0, 16 bytes long.
Data: < G > 80 47 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020211114780, 40 bytes long.
Data: < T > B0 54 11 11 02 02 00 00 20 EE 0F 11 02 02 00 00
{264} normal block at 0x0000020211115870, 16 bytes long.
Data: <pd > 70 64 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020211115AA0, 16 bytes long.
Data: <Hd > 48 64 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020211110920, 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 0x0000020211116040, 16 bytes long.
Data: < d > 20 64 11 11 02 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020211116420, 992 bytes long.
Data: <@` > 40 60 11 11 02 02 00 00 20 09 11 11 02 02 00 00
{96} normal block at 0x0000020211110860, 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 0x000002021110EB70, 16 bytes long.
Data: < > C0 08 10 11 02 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000202111008C0, 40 bytes long.
Data: <p ` > 70 EB 10 11 02 02 00 00 60 08 11 11 02 02 00 00
{73} normal block at 0x000002021110EE40, 16 bytes long.
Data: < d > 80 EA F2 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002021110E850, 16 bytes long.
Data: <@ d > 40 E9 F2 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002021110E210, 16 bytes long.
Data: < W d > F8 57 EF 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002021110E4E0, 16 bytes long.
Data: < W d > D8 57 EF 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002021110E990, 16 bytes long.
Data: <P d > 50 04 EF 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002021110EB20, 16 bytes long.
Data: <0 d > 30 04 EF 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002021110EF30, 16 bytes long.
Data: < d > E0 02 EF 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002021110F0C0, 16 bytes long.
Data: < d > 10 04 EF 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002021110F160, 16 bytes long.
Data: <p d > 70 04 EF 64 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002021110EDF0, 16 bytes long.
Data: < d > 18 C0 ED 64 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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