Task 38613230
| Name | tnks2_A18_A26_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND9918_0 |
| Workunit | 31565748 |
| Created | 16 Apr 2026, 17:24:55 UTC |
| Sent | 16 Apr 2026, 17:25:03 UTC |
| Report deadline | 21 Apr 2026, 17:25:03 UTC |
| Received | 16 Apr 2026, 22:35:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619891 |
| Run time | 3 hours 23 min 29 sec |
| CPU time | 3 hours 23 min 29 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 | 550.54 MB |
| Peak swap size | 11.15 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:37:10 (17980): wrapper (7.9.26016): starting
11:37:10 (17980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
11:37:11 (17980): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:37:11 (17980): 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\10\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\10\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 0x00000260927AA650, 8 bytes long.
Data: < u ` > 00 00 75 92 60 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833996} normal block at 0x0000026094FCF100, 1080 bytes long.
Data: < L > 84 4C 00 00 CD CD CD CD F4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {330} normal block at 0x00000260927A1D80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:12:05 (46720): wrapper (7.9.26016): starting
13:12:05 (46720): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:35:25 (46720): C:/Windows/system32/cmd.exe exited; CPU time 12209.562500
16:35:25 (46720): 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: 303552185 bytes.
Dumping objects ->
{1619} normal block at 0x0000023BFAD95AC0, 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 0x0000023BFAD95890, 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 0x0000023BFAD95B30, 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 0x0000023BFAD95820, 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 0x0000023BFAD957B0, 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 0x0000023BFAD81540, 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 0x0000023BFAD98560, 8 bytes long.
Data: < ; > 00 00 D5 FA 3B 02 00 00
{324} normal block at 0x0000023BFAD98650, 8 bytes long.
Data: <p ; > 70 96 D9 FA 3B 02 00 00
{315} normal block at 0x0000023BFAD8BF80, 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 0x0000023BFAD98290, 16 bytes long.
Data: <x ; > 78 95 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x0000023BFAD98600, 16 bytes long.
Data: <P ; > 50 95 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x0000023BFAD96510, 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 0x0000023BFAD98510, 16 bytes long.
Data: <( ; > 28 95 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x0000023BFAD98A60, 16 bytes long.
Data: < ; > 00 95 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000023BFAD98470, 16 bytes long.
Data: < ; > D8 94 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000023BFAD98B00, 16 bytes long.
Data: < ; > B0 94 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000023BFAD95970, 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 0x0000023BFAD98150, 16 bytes long.
Data: <8 ; > 38 11 D8 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000023BFAD96570, 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 0x0000023BFAD98100, 16 bytes long.
Data: < ; > 10 11 D8 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000023BFAD98B50, 16 bytes long.
Data: < ; > E8 10 D8 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000023BFAD980B0, 16 bytes long.
Data: < ; > C0 10 D8 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023BFAD98AB0, 16 bytes long.
Data: < ; > 98 10 D8 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000023BFAD987E0, 16 bytes long.
Data: <p ; > 70 10 D8 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023BFAD98D30, 16 bytes long.
Data: <H ; > 48 10 D8 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023BFAD964B0, 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 0x0000023BFAD98C90, 16 bytes long.
Data: < ; > 20 10 D8 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023BFAD81020, 320 bytes long.
Data: < ; d ; > 90 8C D9 FA 3B 02 00 00 B0 64 D9 FA 3B 02 00 00
{294} normal block at 0x0000023BFAD98420, 16 bytes long.
Data: < ; > 90 94 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023BFAD98740, 16 bytes long.
Data: <h ; > 68 94 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023BFAD95C70, 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 0x0000023BFAD98060, 16 bytes long.
Data: <@ ; > 40 94 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023BFAD95FD0, 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 0x0000023BFAD98380, 16 bytes long.
Data: < ; > 88 93 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023BFAD981A0, 16 bytes long.
Data: <` ; > 60 93 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023BFAD98330, 16 bytes long.
Data: <8 ; > 38 93 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023BFAD98970, 16 bytes long.
Data: < ; > 10 93 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023BFAD983D0, 16 bytes long.
Data: < ; > E8 92 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023BFAD984C0, 16 bytes long.
Data: < ; > C0 92 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023BFAD98790, 16 bytes long.
Data: < U ; > F0 55 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023BFAD955F0, 40 bytes long.
Data: < ; @ ; > 90 87 D9 FA 3B 02 00 00 40 15 D8 FA 3B 02 00 00
{280} normal block at 0x0000023BFAD986A0, 16 bytes long.
Data: < ; > A0 92 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023BFAD981F0, 16 bytes long.
Data: <x ; > 78 92 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023BFAD96390, 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 0x0000023BFAD98F60, 16 bytes long.
Data: <P ; > 50 92 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023BFAD99250, 992 bytes long.
Data: <` ; c ; > 60 8F D9 FA 3B 02 00 00 90 63 D9 FA 3B 02 00 00
{112} normal block at 0x0000023BFAD95CD0, 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 0x0000023BFAD8A380, 16 bytes long.
Data: < U ; > 10 55 D9 FA 3B 02 00 00 00 00 00 00 00 00 00 00
{110} normal block at 0x0000023BFAD95510, 40 bytes long.
Data: < ; \ ; > 80 A3 D8 FA 3B 02 00 00 D0 5C D9 FA 3B 02 00 00
{89} normal block at 0x0000023BFAD8A100, 16 bytes long.
Data: < S > 80 EA 95 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000023BFAD8A0B0, 16 bytes long.
Data: <@ S > 40 E9 95 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000023BFAD89FC0, 16 bytes long.
Data: < W S > F8 57 92 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000023BFAD89F20, 16 bytes long.
Data: < W S > D8 57 92 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000023BFAD89C00, 16 bytes long.
Data: <P S > 50 04 92 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000023BFAD89BB0, 16 bytes long.
Data: <0 S > 30 04 92 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000023BFAD8A470, 16 bytes long.
Data: < S > E0 02 92 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000023BFAD8A330, 16 bytes long.
Data: < S > 10 04 92 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000023BFAD89A20, 16 bytes long.
Data: <p S > 70 04 92 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000023BFAD8A290, 16 bytes long.
Data: < S > 18 C0 90 53 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra