Task 38618926
| Name | p38_2_A25_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND2994_0 |
| Workunit | 31570348 |
| Created | 18 Apr 2026, 17:01:17 UTC |
| Sent | 18 Apr 2026, 17:01:24 UTC |
| Report deadline | 23 Apr 2026, 17:01:24 UTC |
| Received | 21 Apr 2026, 8:41:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 491403 |
| Run time | 5 hours 55 min 4 sec |
| CPU time | 5 hours 55 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,335.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 710.32 MB |
| Peak swap size | 12.91 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:35:11 (23260): wrapper (7.9.26016): starting
15:35:11 (23260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
15:35:12 (23260): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:35:12 (23260): 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) : {3835192} normal block at 0x0000018EB074DB10, 8 bytes long.
Data: < > 00 00 C8 B0 8E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000018EB25F48D0, 1080 bytes long.
Data: < C h > 20 43 00 00 CD CD CD CD 68 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018EB07425F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:50:52 (8740): wrapper (7.9.26016): starting
07:50:52 (8740): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:41:02 (8740): C:/Windows/system32/cmd.exe exited; CPU time 10490.625000
10:41:02 (8740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 161980460 bytes.
Dumping objects ->
{1625} normal block at 0x000002150CE14020, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1614} normal block at 0x000002150CE142C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1603} normal block at 0x000002150CE143A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1592} normal block at 0x000002150CE13D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1581} normal block at 0x000002150CE14250, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1550} normal block at 0x000002150CDFB660, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x000002150CDFEFF0, 102 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) : {1536} normal block at 0x000002150CE164A0, 8 bytes long.
Data: < > 00 00 DA 0C 15 02 00 00
{912} normal block at 0x000002150CDFD3E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000002150CE15E60, 8 bytes long.
Data: <@m > 40 6D E1 0C 15 02 00 00
{298} normal block at 0x000002150CE02550, 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 0x000002150CE16270, 16 bytes long.
Data: <Hl > 48 6C E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002150CE15E10, 16 bytes long.
Data: < l > 20 6C E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002150CE10DA0, 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 0x000002150CE160E0, 16 bytes long.
Data: < k > F8 6B E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002150CE15C80, 16 bytes long.
Data: < k > D0 6B E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002150CE16220, 16 bytes long.
Data: < k > A8 6B E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002150CE166D0, 16 bytes long.
Data: < k > 80 6B E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002150CE13DF0, 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 0x000002150CE16450, 16 bytes long.
Data: < > E8 F3 DF 0C 15 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002150CE115E0, 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 0x000002150CE167C0, 16 bytes long.
Data: < > C0 F3 DF 0C 15 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002150CE15F00, 16 bytes long.
Data: < > 98 F3 DF 0C 15 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002150CE159B0, 16 bytes long.
Data: <p > 70 F3 DF 0C 15 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002150CE15BE0, 16 bytes long.
Data: <H > 48 F3 DF 0C 15 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002150CE15DC0, 16 bytes long.
Data: < > 20 F3 DF 0C 15 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002150CE15960, 16 bytes long.
Data: < > F8 F2 DF 0C 15 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002150CE10D40, 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 0x000002150CE161D0, 16 bytes long.
Data: < > D0 F2 DF 0C 15 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002150CDFF2D0, 320 bytes long.
Data: < a @ > D0 61 E1 0C 15 02 00 00 40 0D E1 0C 15 02 00 00
{277} normal block at 0x000002150CE15FA0, 16 bytes long.
Data: <`k > 60 6B E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002150CE15B90, 16 bytes long.
Data: <8k > 38 6B E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002150CE10C80, 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 0x000002150CE15D70, 16 bytes long.
Data: < k > 10 6B E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002150CE11520, 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 0x000002150CE16400, 16 bytes long.
Data: <Xj > 58 6A E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002150CE15D20, 16 bytes long.
Data: <0j > 30 6A E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002150CE15F50, 16 bytes long.
Data: < j > 08 6A E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002150CE163B0, 16 bytes long.
Data: < i > E0 69 E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002150CE15B40, 16 bytes long.
Data: < i > B8 69 E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002150CE15A50, 16 bytes long.
Data: < i > 90 69 E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002150CE168B0, 16 bytes long.
Data: <@? > 40 3F E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002150CE13F40, 40 bytes long.
Data: < h ` > B0 68 E1 0C 15 02 00 00 60 B6 DF 0C 15 02 00 00
{263} normal block at 0x000002150CE16630, 16 bytes long.
Data: <pi > 70 69 E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002150CE15EB0, 16 bytes long.
Data: <Hi > 48 69 E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002150CE11A00, 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 0x000002150CE16090, 16 bytes long.
Data: < i > 20 69 E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002150CE16920, 992 bytes long.
Data: < ` > 90 60 E1 0C 15 02 00 00 00 1A E1 0C 15 02 00 00
{95} normal block at 0x000002150CE118E0, 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 0x000002150CE0D770, 16 bytes long.
Data: < A > E0 41 E1 0C 15 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002150CE141E0, 40 bytes long.
Data: <p > 70 D7 E0 0C 15 02 00 00 E0 18 E1 0C 15 02 00 00
{72} normal block at 0x000002150CE0D540, 16 bytes long.
Data: < vv > 80 EA 76 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002150CE0DF40, 16 bytes long.
Data: <@ vv > 40 E9 76 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002150CE0D1D0, 16 bytes long.
Data: < Wsv > F8 57 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002150CE0D9A0, 16 bytes long.
Data: < Wsv > D8 57 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002150CE0DD60, 16 bytes long.
Data: <P sv > 50 04 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002150CE0DA40, 16 bytes long.
Data: <0 sv > 30 04 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002150CE0D400, 16 bytes long.
Data: < sv > E0 02 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002150CE0DD10, 16 bytes long.
Data: < sv > 10 04 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002150CE0DBD0, 16 bytes long.
Data: <p sv > 70 04 73 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002150CE0DB80, 16 bytes long.
Data: < qv > 18 C0 71 76 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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