Task 38614415
| Name | hif2a_2_A01_A37_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND8730_0 |
| Workunit | 31566779 |
| Created | 17 Apr 2026, 13:36:41 UTC |
| Sent | 17 Apr 2026, 13:36:49 UTC |
| Report deadline | 22 Apr 2026, 13:36:49 UTC |
| Received | 17 Apr 2026, 16:26:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606178 |
| Run time | 2 hours 42 min 12 sec |
| CPU time | 2 hours 41 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,205.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 411.34 MB |
| Peak swap size | 6.49 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:37:57 (36512): wrapper (7.9.26016): starting
15:37:57 (36512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
15:37:58 (36512): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:37:58 (36512): 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) : {3835170} normal block at 0x0000014BB2C3F000, 8 bytes long.
Data: < K > 00 00 FE B2 4B 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000014BB2C2E5E0, 1080 bytes long.
Data: <0` > 30 60 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000014BB2C31C50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:43:13 (36572): wrapper (7.9.26016): starting
15:43:13 (36572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\4\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:25:23 (36572): C:/Windows/system32/cmd.exe exited; CPU time 9705.984375
18:25:23 (36572): 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: 198354076 bytes.
Dumping objects ->
{1602} normal block at 0x000001BC1C6C6A20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1591} normal block at 0x000001BC1C6C68D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x000001BC1C6C69B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1569} normal block at 0x000001BC1C6C6D30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x000001BC1C6C6CC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1527} normal block at 0x000001BC1C6B0160, 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) : {1514} normal block at 0x000001BC1C6C7E70, 8 bytes long.
Data: < h > 00 00 68 1C BC 01 00 00
{307} normal block at 0x000001BC1C6C7510, 8 bytes long.
Data: <P l > 50 88 6C 1C BC 01 00 00
{298} normal block at 0x000001BC1C6B27D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001BC1C6C7A10, 16 bytes long.
Data: <X l > 58 87 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BC1C6C74C0, 16 bytes long.
Data: <0 l > 30 87 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BC1C6C0B40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001BC1C6C7830, 16 bytes long.
Data: < l > 08 87 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BC1C6C77E0, 16 bytes long.
Data: < l > E0 86 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BC1C6C8280, 16 bytes long.
Data: < l > B8 86 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BC1C6C7740, 16 bytes long.
Data: < l > 90 86 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BC1C6C6A90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001BC1C6C8230, 16 bytes long.
Data: < 8k > 18 38 6B 1C BC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BC1C6C0D80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001BC1C6C7970, 16 bytes long.
Data: < 7k > F0 37 6B 1C BC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BC1C6C7880, 16 bytes long.
Data: < 7k > C8 37 6B 1C BC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BC1C6C7790, 16 bytes long.
Data: < 7k > A0 37 6B 1C BC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BC1C6C7920, 16 bytes long.
Data: <x7k > 78 37 6B 1C BC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BC1C6C7F60, 16 bytes long.
Data: <P7k > 50 37 6B 1C BC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BC1C6C7470, 16 bytes long.
Data: <(7k > 28 37 6B 1C BC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BC1C6C0D20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001BC1C6C80F0, 16 bytes long.
Data: < 7k > 00 37 6B 1C BC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BC1C6B3700, 320 bytes long.
Data: < l l > F0 80 6C 1C BC 01 00 00 20 0D 6C 1C BC 01 00 00
{277} normal block at 0x000001BC1C6C78D0, 16 bytes long.
Data: <p l > 70 86 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BC1C6C83C0, 16 bytes long.
Data: <H l > 48 86 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BC1C6C1440, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001BC1C6C8190, 16 bytes long.
Data: < l > 20 86 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BC1C6C13E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001BC1C6C7BF0, 16 bytes long.
Data: <h l > 68 85 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BC1C6C8320, 16 bytes long.
Data: <@ l > 40 85 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BC1C6C79C0, 16 bytes long.
Data: < l > 18 85 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BC1C6C8050, 16 bytes long.
Data: < l > F0 84 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BC1C6C76F0, 16 bytes long.
Data: < l > C8 84 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BC1C6C7FB0, 16 bytes long.
Data: < l > A0 84 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BC1C6C76A0, 16 bytes long.
Data: <`ol > 60 6F 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BC1C6C6F60, 40 bytes long.
Data: < vl ` k > A0 76 6C 1C BC 01 00 00 60 01 6B 1C BC 01 00 00
{263} normal block at 0x000001BC1C6C81E0, 16 bytes long.
Data: < l > 80 84 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BC1C6C7C40, 16 bytes long.
Data: <X l > 58 84 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BC1C6C1320, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001BC1C6C7B50, 16 bytes long.
Data: <0 l > 30 84 6C 1C BC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BC1C6C8430, 992 bytes long.
Data: <P{l l > 50 7B 6C 1C BC 01 00 00 20 13 6C 1C BC 01 00 00
{95} normal block at 0x000001BC1C6C11A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001BC1C6BF260, 16 bytes long.
Data: < j > B0 E1 6A 1C BC 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001BC1C6AE1B0, 40 bytes long.
Data: <` k l > 60 F2 6B 1C BC 01 00 00 A0 11 6C 1C BC 01 00 00
{72} normal block at 0x000001BC1C6BE720, 16 bytes long.
Data: < > 80 EA BC E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BC1C6BF490, 16 bytes long.
Data: <@ > 40 E9 BC E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BC1C6BF170, 16 bytes long.
Data: < W > F8 57 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BC1C6BE9A0, 16 bytes long.
Data: < W > D8 57 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BC1C6BEE00, 16 bytes long.
Data: <P > 50 04 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BC1C6BF3A0, 16 bytes long.
Data: <0 > 30 04 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BC1C6BF080, 16 bytes long.
Data: < > E0 02 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BC1C6BF030, 16 bytes long.
Data: < > 10 04 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BC1C6BEAE0, 16 bytes long.
Data: <p > 70 04 B9 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BC1C6BF120, 16 bytes long.
Data: < > 18 C0 B7 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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