Task 38630552
| Name | PTP1B_A08_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-4-6-RND0001_0 |
| Workunit | 31579807 |
| Created | 25 Apr 2026, 14:18:11 UTC |
| Sent | 25 Apr 2026, 14:18:16 UTC |
| Report deadline | 30 Apr 2026, 14:18:16 UTC |
| Received | 25 Apr 2026, 23:19:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638259 |
| Run time | 7 hours 3 min 39 sec |
| CPU time | 7 hours 3 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,070.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 529.62 MB |
| Peak swap size | 3.67 GB |
| Peak disk usage | 3.99 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:20:26 (14656): wrapper (7.9.26016): starting
09:20:26 (14656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
09:20:28 (14656): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:20:28 (14656): 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\9\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\9\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.
14:07:38 (19524): wrapper (7.9.26016): starting
14:07:38 (19524): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000001F0E3CA5BF0, 8 bytes long.
Data: < > 00 00 12 E4 F0 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001F0E3CA6580, 1080 bytes long.
Data: < M > F0 4D 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
14:12:06 (3180): wrapper (7.9.26016): starting
14:12:06 (3180): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000002AE6C8B5310, 8 bytes long.
Data: < l > 00 00 C2 6C AE 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002AE6C8B66A0, 1080 bytes long.
Data: < D > 80 44 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:26:28 (8624): wrapper (7.9.26016): starting
15:26:28 (8624): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:19:31 (8624): C:/Windows/system32/cmd.exe exited; CPU time 9524.796875
18:19:31 (8624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 164838002 bytes.
Dumping objects ->
{1621} normal block at 0x0000027583B14800, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1610} normal block at 0x0000027583B14AA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1599} normal block at 0x0000027583B14B10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1588} normal block at 0x0000027583B14790, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x0000027583B14D40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1546} normal block at 0x0000027583AFEDE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1535} normal block at 0x0000027583AFDAC0, 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) : {1532} normal block at 0x0000027583B15BD0, 8 bytes long.
Data: < u > 00 00 F1 83 75 02 00 00
{911} normal block at 0x0000027583B002B0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x0000027583B15F90, 8 bytes long.
Data: < f u > A0 66 B1 83 75 02 00 00
{294} normal block at 0x0000027583B01E40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000027583B16170, 16 bytes long.
Data: < e u > A8 65 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027583B15590, 16 bytes long.
Data: < e u > 80 65 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027583B10910, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000027583B158B0, 16 bytes long.
Data: <Xe u > 58 65 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027583B15C20, 16 bytes long.
Data: <0e u > 30 65 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027583B15F40, 16 bytes long.
Data: < e u > 08 65 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027583B15B80, 16 bytes long.
Data: < d u > E0 64 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027583B14720, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000027583B15860, 16 bytes long.
Data: < u > C8 06 B0 83 75 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027583B10EB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000027583B16120, 16 bytes long.
Data: < u > A0 06 B0 83 75 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027583B15950, 16 bytes long.
Data: <x u > 78 06 B0 83 75 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027583B160D0, 16 bytes long.
Data: <P u > 50 06 B0 83 75 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027583B153B0, 16 bytes long.
Data: <( u > 28 06 B0 83 75 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027583B15810, 16 bytes long.
Data: < u > 00 06 B0 83 75 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027583B157C0, 16 bytes long.
Data: < u > D8 05 B0 83 75 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027583B11510, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000027583B15360, 16 bytes long.
Data: < u > B0 05 B0 83 75 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027583B005B0, 320 bytes long.
Data: <`S u u > 60 53 B1 83 75 02 00 00 10 15 B1 83 75 02 00 00
{273} normal block at 0x0000027583B15680, 16 bytes long.
Data: < d u > C0 64 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027583B156D0, 16 bytes long.
Data: < d u > 98 64 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027583B114B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000027583B15EA0, 16 bytes long.
Data: <pd u > 70 64 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027583B11630, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x0000027583B15630, 16 bytes long.
Data: < c u > B8 63 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027583B16080, 16 bytes long.
Data: < c u > 90 63 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027583B15720, 16 bytes long.
Data: <hc u > 68 63 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027583B152C0, 16 bytes long.
Data: <@c u > 40 63 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027583B15770, 16 bytes long.
Data: < c u > 18 63 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027583B15B30, 16 bytes long.
Data: < b u > F0 62 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027583B15FE0, 16 bytes long.
Data: < M u > B0 4D B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027583B14DB0, 40 bytes long.
Data: < _ u u > E0 5F B1 83 75 02 00 00 E0 ED AF 83 75 02 00 00
{259} normal block at 0x0000027583B161C0, 16 bytes long.
Data: < b u > D0 62 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027583B159F0, 16 bytes long.
Data: < b u > A8 62 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027583B11150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000027583B15AE0, 16 bytes long.
Data: < b u > 80 62 B1 83 75 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000027583B16280, 992 bytes long.
Data: < Z u P u > E0 5A B1 83 75 02 00 00 50 11 B1 83 75 02 00 00
{91} normal block at 0x0000027583B108B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x0000027583B0D7F0, 16 bytes long.
Data: <P u > 50 DA AF 83 75 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000027583AFDA50, 40 bytes long.
Data: < u u > F0 D7 B0 83 75 02 00 00 B0 08 B1 83 75 02 00 00
{68} normal block at 0x0000027583B0D9D0, 16 bytes long.
Data: < @ > 80 EA 40 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027583B0DBB0, 16 bytes long.
Data: <@ @ > 40 E9 40 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027583B0D7A0, 16 bytes long.
Data: < W= > F8 57 3D 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027583B0DD90, 16 bytes long.
Data: < W= > D8 57 3D 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027583B0DA20, 16 bytes long.
Data: <P = > 50 04 3D 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027583B0D3E0, 16 bytes long.
Data: <0 = > 30 04 3D 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027583B0D340, 16 bytes long.
Data: < = > E0 02 3D 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027583B0D840, 16 bytes long.
Data: < = > 10 04 3D 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000027583B0D570, 16 bytes long.
Data: <p = > 70 04 3D 17 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000027583B0D610, 16 bytes long.
Data: < ; > 18 C0 3B 17 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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