Task 38640997
| Name | p38_3_A31_A11_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND5668_1 |
| Workunit | 31588190 |
| Created | 2 May 2026, 3:43:48 UTC |
| Sent | 2 May 2026, 3:43:54 UTC |
| Report deadline | 7 May 2026, 3:43:54 UTC |
| Received | 2 May 2026, 15:57:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629577 |
| Run time | 3 hours 5 min 48 sec |
| CPU time | 3 hours 5 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,463.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 712.55 MB |
| Peak swap size | 9.98 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:50:31 (40864): wrapper (7.9.26016): starting
08:50:31 (40864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
08:50:32 (40864): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:50:32 (40864): 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) : {3835458} normal block at 0x00000296C0BFDD90, 8 bytes long.
Data: < " > 00 00 22 C1 96 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000296C2A84620, 1080 bytes long.
Data: < > EC B7 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000296C0BF1070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:45:37 (43644): wrapper (7.9.26016): starting
10:45:37 (43644): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:57:25 (43644): C:/Windows/system32/cmd.exe exited; CPU time 4268.578125
11:57:25 (43644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 101084950 bytes.
Dumping objects ->
{1891} normal block at 0x0000024315C15450, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1880} normal block at 0x0000024315C156F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1869} normal block at 0x0000024315C15530, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1858} normal block at 0x0000024315C15610, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1847} normal block at 0x0000024315C15AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1816} normal block at 0x0000024315BFFAC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1805} normal block at 0x0000024315BFCA30, 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) : {1802} normal block at 0x0000024315C16880, 8 bytes long.
Data: < C > 00 00 BA 15 43 02 00 00
{1029} normal block at 0x0000024315BFFA10, 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 0x0000024315C16FB0, 8 bytes long.
Data: <@t C > 40 74 C1 15 43 02 00 00
{298} normal block at 0x0000024315C027C0, 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 0x0000024315C160B0, 16 bytes long.
Data: <Hs C > 48 73 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000024315C16D80, 16 bytes long.
Data: < s C > 20 73 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024315C107F0, 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 0x0000024315C16D30, 16 bytes long.
Data: < r C > F8 72 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024315C16A60, 16 bytes long.
Data: < r C > D0 72 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024315C16E70, 16 bytes long.
Data: < r C > A8 72 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024315C16A10, 16 bytes long.
Data: < r C > 80 72 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024315C15B50, 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 0x0000024315C16C40, 16 bytes long.
Data: <( C > 28 FE BF 15 43 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024315C106D0, 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 0x0000024315C169C0, 16 bytes long.
Data: < C > 00 FE BF 15 43 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024315C16970, 16 bytes long.
Data: < C > D8 FD BF 15 43 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024315C163D0, 16 bytes long.
Data: < C > B0 FD BF 15 43 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024315C16470, 16 bytes long.
Data: < C > 88 FD BF 15 43 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024315C16560, 16 bytes long.
Data: <` C > 60 FD BF 15 43 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024315C16420, 16 bytes long.
Data: <8 C > 38 FD BF 15 43 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024315C10610, 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 0x0000024315C16830, 16 bytes long.
Data: < C > 10 FD BF 15 43 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024315BFFD10, 320 bytes long.
Data: <0h C C > 30 68 C1 15 43 02 00 00 10 06 C1 15 43 02 00 00
{277} normal block at 0x0000024315C167E0, 16 bytes long.
Data: <`r C > 60 72 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024315C16380, 16 bytes long.
Data: <8r C > 38 72 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024315C10910, 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 0x0000024315C16920, 16 bytes long.
Data: < r C > 10 72 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024315C103D0, 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 0x0000024315C16F60, 16 bytes long.
Data: <Xq C > 58 71 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024315C16E20, 16 bytes long.
Data: <0q C > 30 71 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024315C16BA0, 16 bytes long.
Data: < q C > 08 71 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024315C16600, 16 bytes long.
Data: < p C > E0 70 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024315C16BF0, 16 bytes long.
Data: < p C > B8 70 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024315C162E0, 16 bytes long.
Data: < p C > 90 70 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024315C168D0, 16 bytes long.
Data: < Y C > 90 59 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024315C15990, 40 bytes long.
Data: < h C C > D0 68 C1 15 43 02 00 00 C0 FA BF 15 43 02 00 00
{263} normal block at 0x0000024315C161F0, 16 bytes long.
Data: <pp C > 70 70 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024315C166A0, 16 bytes long.
Data: <Hp C > 48 70 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024315C10310, 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 0x0000024315C16790, 16 bytes long.
Data: < p C > 20 70 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024315C17020, 992 bytes long.
Data: < g C C > 90 67 C1 15 43 02 00 00 10 03 C1 15 43 02 00 00
{95} normal block at 0x0000024315C0FE30, 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 0x0000024315C0E330, 16 bytes long.
Data: < W C > D0 57 C1 15 43 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000024315C157D0, 40 bytes long.
Data: <0 C 0 C > 30 E3 C0 15 43 02 00 00 30 FE C0 15 43 02 00 00
{72} normal block at 0x0000024315C0E1A0, 16 bytes long.
Data: < 9V > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000024315C0E560, 16 bytes long.
Data: <@ 9V > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000024315C0D930, 16 bytes long.
Data: < W6V > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024315C0E150, 16 bytes long.
Data: < W6V > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024315C0DCF0, 16 bytes long.
Data: <P 6V > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000024315C0E240, 16 bytes long.
Data: <0 6V > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024315C0DF70, 16 bytes long.
Data: < 6V > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024315C0E380, 16 bytes long.
Data: < 6V > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024315C0DCA0, 16 bytes long.
Data: <p 6V > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024315C0DC00, 16 bytes long.
Data: < 4V > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra