Task 38611203
| Name | tnks2_A23_A13_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND7901_0 |
| Workunit | 31563975 |
| Created | 15 Apr 2026, 17:09:09 UTC |
| Sent | 15 Apr 2026, 17:09:11 UTC |
| Report deadline | 20 Apr 2026, 17:09:11 UTC |
| Received | 16 Apr 2026, 7:48:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651434 |
| Run time | 8 hours 13 min 40 sec |
| CPU time | 8 hours 13 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,748.37 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 570.36 MB |
| Peak swap size | 8.10 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:56:41 (15072): wrapper (7.9.26016): starting
15:56:41 (15072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
15:56:42 (15072): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:56:42 (15072): 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\1\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\1\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) : {3835372} normal block at 0x0000021F50B1E200, 8 bytes long.
Data: < Q > 00 00 01 51 1F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000021F52A644D0, 1080 bytes long.
Data: < H > 00 1E 00 00 CD CD CD CD 48 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021F50B11380, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:57:09 (3336): wrapper (7.9.26016): starting
17:57:09 (3336): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:48:25 (3336): C:/Windows/system32/cmd.exe exited; CPU time 24847.062500
00:48:25 (3336): 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: 368339414 bytes.
Dumping objects ->
{1805} normal block at 0x000001C49CF76460, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1794} normal block at 0x000001C49CF76700, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1783} normal block at 0x000001C49CF76690, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1772} normal block at 0x000001C49CF76380, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1761} normal block at 0x000001C49CF76540, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1730} normal block at 0x000001C49CF5F4F0, 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) : {1717} normal block at 0x000001C49CF77830, 8 bytes long.
Data: < F > 00 00 46 9D C4 01 00 00
{306} normal block at 0x000001C49CF77420, 8 bytes long.
Data: < } > B0 7D F7 9C C4 01 00 00
{297} normal block at 0x000001C49CF62DB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001C49CF771F0, 16 bytes long.
Data: < | > B8 7C F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C49CF76ED0, 16 bytes long.
Data: < | > 90 7C F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C49CF72480, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001C49CF76B60, 16 bytes long.
Data: <h| > 68 7C F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C49CF773D0, 16 bytes long.
Data: <@| > 40 7C F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C49CF77380, 16 bytes long.
Data: < | > 18 7C F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C49CF77330, 16 bytes long.
Data: < { > F0 7B F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C49CF76310, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001C49CF76A20, 16 bytes long.
Data: < : > 98 3A F6 9C C4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C49CF72540, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001C49CF771A0, 16 bytes long.
Data: <p: > 70 3A F6 9C C4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C49CF77740, 16 bytes long.
Data: <H: > 48 3A F6 9C C4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C49CF776A0, 16 bytes long.
Data: < : > 20 3A F6 9C C4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C49CF769D0, 16 bytes long.
Data: < 9 > F8 39 F6 9C C4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C49CF77100, 16 bytes long.
Data: < 9 > D0 39 F6 9C C4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C49CF77920, 16 bytes long.
Data: < 9 > A8 39 F6 9C C4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C49CF72CC0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{278} normal block at 0x000001C49CF76DE0, 16 bytes long.
Data: < 9 > 80 39 F6 9C C4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C49CF63980, 320 bytes long.
Data: < m , > E0 6D F7 9C C4 01 00 00 C0 2C F7 9C C4 01 00 00
{276} normal block at 0x000001C49CF77290, 16 bytes long.
Data: < { > D0 7B F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C49CF76B10, 16 bytes long.
Data: < { > A8 7B F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C49CF724E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001C49CF77560, 16 bytes long.
Data: < { > 80 7B F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C49CF72060, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001C49CF774C0, 16 bytes long.
Data: < z > C8 7A F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C49CF76D90, 16 bytes long.
Data: < z > A0 7A F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C49CF778D0, 16 bytes long.
Data: <xz > 78 7A F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C49CF77790, 16 bytes long.
Data: <Pz > 50 7A F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C49CF770B0, 16 bytes long.
Data: <(z > 28 7A F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C49CF77060, 16 bytes long.
Data: < z > 00 7A F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C49CF77010, 16 bytes long.
Data: < d > D0 64 F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C49CF764D0, 40 bytes long.
Data: < p > 10 70 F7 9C C4 01 00 00 F0 F4 F5 9C C4 01 00 00
{262} normal block at 0x000001C49CF777E0, 16 bytes long.
Data: < y > E0 79 F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C49CF76F70, 16 bytes long.
Data: < y > B8 79 F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C49CF72600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001C49CF77470, 16 bytes long.
Data: < y > 90 79 F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C49CF77990, 992 bytes long.
Data: <pt & > 70 74 F7 9C C4 01 00 00 00 26 F7 9C C4 01 00 00
{94} normal block at 0x000001C49CF72D20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001C49CF6EF60, 16 bytes long.
Data: < e > B0 65 F7 9C C4 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001C49CF765B0, 40 bytes long.
Data: <` - > 60 EF F6 9C C4 01 00 00 20 2D F7 9C C4 01 00 00
{71} normal block at 0x000001C49CF6E790, 16 bytes long.
Data: < a > 80 EA A6 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C49CF6F140, 16 bytes long.
Data: <@ a > 40 E9 A6 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C49CF6E9C0, 16 bytes long.
Data: < W a > F8 57 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C49CF6EB00, 16 bytes long.
Data: < W a > D8 57 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C49CF6E380, 16 bytes long.
Data: <P a > 50 04 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C49CF6E650, 16 bytes long.
Data: <0 a > 30 04 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C49CF6E830, 16 bytes long.
Data: < a > E0 02 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C49CF6F0A0, 16 bytes long.
Data: < a > 10 04 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C49CF6E970, 16 bytes long.
Data: <p a > 70 04 A3 61 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C49CF6E600, 16 bytes long.
Data: < a > 18 C0 A1 61 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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