Task 38614869
| Name | p38_2_A07_A23_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND0022_0 |
| Workunit | 31567226 |
| Created | 17 Apr 2026, 13:45:19 UTC |
| Sent | 17 Apr 2026, 13:55:51 UTC |
| Report deadline | 22 Apr 2026, 13:55:51 UTC |
| Received | 17 Apr 2026, 22:01:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 429162 |
| Run time | 6 hours 58 min 42 sec |
| CPU time | 6 hours 37 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,282.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 690.73 MB |
| Peak swap size | 3.83 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:04:57 (17776): wrapper (7.9.26016): starting
16:04:57 (17776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
16:04:59 (17776): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:04:59 (17776): 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 'D:\ProgramData\BOINC\slots\5\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 'D:\ProgramData\BOINC\slots\5\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) : {3835191} normal block at 0x00000293C3AE7670, 8 bytes long.
Data: < > 00 00 AB C3 93 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000293C3B65E50, 1080 bytes long.
Data: <x< > 78 3C 00 00 CD CD CD CD 90 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000293C3AF25E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:23:33 (19292): wrapper (7.9.26016): starting
20:23:33 (19292): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\ProgramData\BOINC\slots\5\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:00:49 (19292): C:/Windows/system32/cmd.exe exited; CPU time 12415.546875
00:00:49 (19292): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 218401279 bytes.
Dumping objects ->
{1626} normal block at 0x000001AEB4C7F570, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x000001AEB4C7F810, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1604} normal block at 0x000001AEB4C7F6C0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1593} normal block at 0x000001AEB4C7F8F0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x000001AEB4C7FC00, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1551} normal block at 0x000001AEB4C7F320, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1540} normal block at 0x000001AEB4C7F280, 85 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) : {1537} normal block at 0x000001AEB4C84CA0, 8 bytes long.
Data: < ] > 00 00 5D B6 AE 01 00 00
{912} normal block at 0x000001AEB4C6CFA0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000001AEB4C84E30, 8 bytes long.
Data: < Y > A0 59 C8 B4 AE 01 00 00
{296} normal block at 0x000001AEB4C668A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001AEB4C84840, 16 bytes long.
Data: < X > A8 58 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AEB4C85470, 16 bytes long.
Data: < X > 80 58 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AEB4C77810, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001AEB4C84890, 16 bytes long.
Data: <XX > 58 58 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AEB4C85330, 16 bytes long.
Data: <0X > 30 58 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AEB4C84660, 16 bytes long.
Data: < X > 08 58 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AEB4C84BB0, 16 bytes long.
Data: < W > E0 57 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AEB4C7F650, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001AEB4C84B60, 16 bytes long.
Data: <8h > 38 68 C6 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AEB4C77D50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001AEB4C84C00, 16 bytes long.
Data: < h > 10 68 C6 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AEB4C846B0, 16 bytes long.
Data: < g > E8 67 C6 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AEB4C85240, 16 bytes long.
Data: < g > C0 67 C6 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AEB4C84AC0, 16 bytes long.
Data: < g > 98 67 C6 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AEB4C847F0, 16 bytes long.
Data: <pg > 70 67 C6 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AEB4C84D40, 16 bytes long.
Data: <Hg > 48 67 C6 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AEB4C77990, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001AEB4C85420, 16 bytes long.
Data: < g > 20 67 C6 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AEB4C66720, 320 bytes long.
Data: < T y > 20 54 C8 B4 AE 01 00 00 90 79 C7 B4 AE 01 00 00
{275} normal block at 0x000001AEB4C84C50, 16 bytes long.
Data: < W > C0 57 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AEB4C851F0, 16 bytes long.
Data: < W > 98 57 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AEB4C77CF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001AEB4C84E80, 16 bytes long.
Data: <pW > 70 57 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AEB4C770F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001AEB4C851A0, 16 bytes long.
Data: < V > B8 56 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AEB4C84CF0, 16 bytes long.
Data: < V > 90 56 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AEB4C854C0, 16 bytes long.
Data: <hV > 68 56 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AEB4C84B10, 16 bytes long.
Data: <@V > 40 56 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AEB4C85150, 16 bytes long.
Data: < V > 18 56 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AEB4C85380, 16 bytes long.
Data: < U > F0 55 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AEB4C84980, 16 bytes long.
Data: <0 > 30 F7 C7 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AEB4C7F730, 40 bytes long.
Data: < I > 80 49 C8 B4 AE 01 00 00 20 F3 C7 B4 AE 01 00 00
{261} normal block at 0x000001AEB4C84700, 16 bytes long.
Data: < U > D0 55 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AEB4C85060, 16 bytes long.
Data: < U > A8 55 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AEB4C77090, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001AEB4C84ED0, 16 bytes long.
Data: < U > 80 55 C8 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AEB4C85580, 992 bytes long.
Data: < N p > D0 4E C8 B4 AE 01 00 00 90 70 C7 B4 AE 01 00 00
{93} normal block at 0x000001AEB4C77450, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001AEB4C78B30, 16 bytes long.
Data: < > 80 F8 C7 B4 AE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001AEB4C7F880, 40 bytes long.
Data: <0 Pt > 30 8B C7 B4 AE 01 00 00 50 74 C7 B4 AE 01 00 00
{70} normal block at 0x000001AEB4C780E0, 16 bytes long.
Data: < ( > 80 EA 91 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AEB4C78A90, 16 bytes long.
Data: <@ ( > 40 E9 91 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001AEB4C78950, 16 bytes long.
Data: < W ( > F8 57 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001AEB4C78B80, 16 bytes long.
Data: < W ( > D8 57 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AEB4C77E60, 16 bytes long.
Data: <P ( > 50 04 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AEB4C78310, 16 bytes long.
Data: <0 ( > 30 04 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AEB4C78770, 16 bytes long.
Data: < ( > E0 02 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AEB4C78720, 16 bytes long.
Data: < ( > 10 04 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AEB4C781D0, 16 bytes long.
Data: <p ( > 70 04 8E 28 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AEB4C78680, 16 bytes long.
Data: < ( > 18 C0 8C 28 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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