Task 38615641
| Name | p38_2_A29_A01_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND2955_0 |
| Workunit | 31567938 |
| Created | 17 Apr 2026, 16:53:30 UTC |
| Sent | 17 Apr 2026, 17:27:27 UTC |
| Report deadline | 22 Apr 2026, 17:27:27 UTC |
| Received | 18 Apr 2026, 0:52:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619891 |
| Run time | 3 hours 30 min 20 sec |
| CPU time | 3 hours 30 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,318.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 699.32 MB |
| Peak swap size | 11.35 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:29:04 (48528): wrapper (7.9.26016): starting
11:29:04 (48528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
11:29:06 (48528): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:29:06 (48528): 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\25\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\25\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) : {3835204} normal block at 0x0000022291D3A790, 8 bytes long.
Data: < " > 00 00 12 92 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833996} normal block at 0x000002229458F100, 1080 bytes long.
Data: < g > 0C 67 00 00 CD CD CD CD 04 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x0000022291D32500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:57:48 (49108): wrapper (7.9.26016): starting
13:57:48 (49108): 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\25\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1531} normal block at 0x00000218FE838A60, 8 bytes long.
Data: < > 00 00 AC FE 18 02 00 00
..\lib\diagnostics_win.cpp(417) : {323} normal block at 0x00000218FE839670, 1080 bytes long.
Data: <h > 68 BD 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
16:26:01 (35236): wrapper (7.9.26016): starting
16:26:01 (35236): 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\25\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:51:30 (35236): C:/Windows/system32/cmd.exe exited; CPU time 8579.281250
18:51:30 (35236): 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: 210605287 bytes.
Dumping objects ->
{1619} normal block at 0x000001ADF3AD5820, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1608} normal block at 0x000001ADF3AD5510, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1597} normal block at 0x000001ADF3AD55F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1586} normal block at 0x000001ADF3AD5740, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1575} normal block at 0x000001ADF3AD5900, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1544} normal block at 0x000001ADF3AC1540, 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) : {1531} normal block at 0x000001ADF3AD8920, 8 bytes long.
Data: < > 00 00 D8 F3 AD 01 00 00
{324} normal block at 0x000001ADF3AD8EC0, 8 bytes long.
Data: <p > 70 96 AD F3 AD 01 00 00
{315} normal block at 0x000001ADF3ACC760, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{314} normal block at 0x000001ADF3AD8DD0, 16 bytes long.
Data: <x > 78 95 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x000001ADF3AD8D80, 16 bytes long.
Data: <P > 50 95 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001ADF3AD6B10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{311} normal block at 0x000001ADF3AD8AB0, 16 bytes long.
Data: <( > 28 95 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x000001ADF3AD88D0, 16 bytes long.
Data: < > 00 95 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001ADF3AD8E20, 16 bytes long.
Data: < > D8 94 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001ADF3AD81A0, 16 bytes long.
Data: < > B0 94 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001ADF3AD5AC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{306} normal block at 0x000001ADF3AD86F0, 16 bytes long.
Data: <8 > 38 11 AC F3 AD 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001ADF3AD6A50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{304} normal block at 0x000001ADF3AD8880, 16 bytes long.
Data: < > 10 11 AC F3 AD 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001ADF3AD8CE0, 16 bytes long.
Data: < > E8 10 AC F3 AD 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001ADF3AD8A60, 16 bytes long.
Data: < > C0 10 AC F3 AD 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001ADF3AD8150, 16 bytes long.
Data: < > 98 10 AC F3 AD 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001ADF3AD86A0, 16 bytes long.
Data: <p > 70 10 AC F3 AD 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001ADF3AD85B0, 16 bytes long.
Data: <H > 48 10 AC F3 AD 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001ADF3AD5D90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{296} normal block at 0x000001ADF3AD8740, 16 bytes long.
Data: < > 20 10 AC F3 AD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001ADF3AC1020, 320 bytes long.
Data: <@ ] > 40 87 AD F3 AD 01 00 00 90 5D AD F3 AD 01 00 00
{294} normal block at 0x000001ADF3AD8100, 16 bytes long.
Data: < > 90 94 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ADF3AD8830, 16 bytes long.
Data: <h > 68 94 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ADF3AD6990, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{291} normal block at 0x000001ADF3AD8470, 16 bytes long.
Data: <@ > 40 94 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ADF3AD6270, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{289} normal block at 0x000001ADF3AD80B0, 16 bytes long.
Data: < > 88 93 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ADF3AD8510, 16 bytes long.
Data: <` > 60 93 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ADF3AD8C90, 16 bytes long.
Data: <8 > 38 93 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ADF3AD8E70, 16 bytes long.
Data: < > 10 93 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ADF3AD8650, 16 bytes long.
Data: < > E8 92 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ADF3AD8B00, 16 bytes long.
Data: < > C0 92 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ADF3AD87E0, 16 bytes long.
Data: < W > B0 57 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ADF3AD57B0, 40 bytes long.
Data: < @ > E0 87 AD F3 AD 01 00 00 40 15 AC F3 AD 01 00 00
{280} normal block at 0x000001ADF3AD84C0, 16 bytes long.
Data: < > A0 92 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ADF3AD83D0, 16 bytes long.
Data: <x > 78 92 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ADF3AD6150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{277} normal block at 0x000001ADF3AD8600, 16 bytes long.
Data: <P > 50 92 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ADF3AD9250, 992 bytes long.
Data: < Pa > 00 86 AD F3 AD 01 00 00 50 61 AD F3 AD 01 00 00
{112} normal block at 0x000001ADF3AD5C70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{111} normal block at 0x000001ADF3ACA420, 16 bytes long.
Data: < V > D0 56 AD F3 AD 01 00 00 00 00 00 00 00 00 00 00
{110} normal block at 0x000001ADF3AD56D0, 40 bytes long.
Data: < p\ > 20 A4 AC F3 AD 01 00 00 70 5C AD F3 AD 01 00 00
{89} normal block at 0x000001ADF3AC9ED0, 16 bytes long.
Data: < A > 80 EA CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001ADF3AC9930, 16 bytes long.
Data: <@ A > 40 E9 CA 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001ADF3AC9CA0, 16 bytes long.
Data: < W A > F8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001ADF3ACA3D0, 16 bytes long.
Data: < W A > D8 57 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001ADF3ACA650, 16 bytes long.
Data: <P A > 50 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001ADF3AC9D90, 16 bytes long.
Data: <0 A > 30 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001ADF3ACA380, 16 bytes long.
Data: < A > E0 02 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001ADF3AC9C50, 16 bytes long.
Data: < A > 10 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001ADF3ACA290, 16 bytes long.
Data: <p A > 70 04 C7 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001ADF3ACA4C0, 16 bytes long.
Data: < A > 18 C0 C5 41 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra