Task 38605160
| Name | tnks2_A19_A10_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND9804_0 |
| Workunit | 31559133 |
| Created | 13 Apr 2026, 12:01:28 UTC |
| Sent | 13 Apr 2026, 12:01:30 UTC |
| Report deadline | 18 Apr 2026, 12:01:30 UTC |
| Received | 18 Apr 2026, 18:39:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 391421 |
| Run time | 6 hours 45 min 8 sec |
| CPU time | 6 hours 35 min 36 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 5,034.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.63 MB |
| Peak swap size | 4.99 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:16:01 (2724): wrapper (7.9.26016): starting
14:16:01 (2724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A10_0.pdb
QB_A19_A10_0.xml
QB_A19_A10.inpcrd
QB_A19_A10_input.yaml
QB_A19_A10.pdb
QB_A19_A10.prmtop
QB_A19_A10_sys.xml
run.bat
run.sh
14:16:04 (2724): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:16:04 (2724): 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\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 'D:\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) : {3835377} normal block at 0x000001C6A0EAF900, 8 bytes long.
Data: < > 00 00 E4 A0 C6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001C6A2AD23D0, 1080 bytes long.
Data: < ^ p > D4 5E 00 00 CD CD CD CD 70 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001C6A0E9D760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:52:27 (31388): wrapper (7.9.26016): starting
13:52:27 (31388): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
20:38:27 (31388): C:/Windows/system32/cmd.exe exited; CPU time 23736.406250
20:38:27 (31388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 511200433 bytes.
Dumping objects ->
{1807} normal block at 0x000001CFB14A4A60, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1796} normal block at 0x000001CFB14A49F0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1785} normal block at 0x000001CFB14A4520, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1774} normal block at 0x000001CFB14A4980, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1763} normal block at 0x000001CFB14A44B0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1732} normal block at 0x000001CFB1490930, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1719} normal block at 0x000001CFB14A5240, 8 bytes long.
Data: < > 00 00 99 B1 CF 01 00 00
{307} normal block at 0x000001CFB14A51F0, 8 bytes long.
Data: <PcJ > 50 63 4A B1 CF 01 00 00
{298} normal block at 0x000001CFB148CC30, 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 0x000001CFB14A58D0, 16 bytes long.
Data: <XbJ > 58 62 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CFB14A5600, 16 bytes long.
Data: <0bJ > 30 62 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CFB14A09C0, 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 0x000001CFB14A5920, 16 bytes long.
Data: < bJ > 08 62 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CFB14A5100, 16 bytes long.
Data: < aJ > E0 61 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CFB14A5E20, 16 bytes long.
Data: < aJ > B8 61 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CFB14A5D30, 16 bytes long.
Data: < aJ > 90 61 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CFB14A4600, 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 0x000001CFB14A53D0, 16 bytes long.
Data: < I > 98 05 49 B1 CF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CFB14A0900, 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 0x000001CFB14A55B0, 16 bytes long.
Data: <p I > 70 05 49 B1 CF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CFB14A5380, 16 bytes long.
Data: <H I > 48 05 49 B1 CF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CFB14A51A0, 16 bytes long.
Data: < I > 20 05 49 B1 CF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CFB14A5470, 16 bytes long.
Data: < I > F8 04 49 B1 CF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CFB14A5010, 16 bytes long.
Data: < I > D0 04 49 B1 CF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CFB14A5C90, 16 bytes long.
Data: < I > A8 04 49 B1 CF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CFB14A0D80, 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 0x000001CFB14A5420, 16 bytes long.
Data: < I > 80 04 49 B1 CF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CFB1490480, 320 bytes long.
Data: < TJ J > 20 54 4A B1 CF 01 00 00 80 0D 4A B1 CF 01 00 00
{277} normal block at 0x000001CFB14A52E0, 16 bytes long.
Data: <paJ > 70 61 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CFB14A50B0, 16 bytes long.
Data: <HaJ > 48 61 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CFB14A14A0, 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 0x000001CFB14A5DD0, 16 bytes long.
Data: < aJ > 20 61 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CFB14A1560, 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 0x000001CFB14A5880, 16 bytes long.
Data: <h`J > 68 60 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CFB14A5510, 16 bytes long.
Data: <@`J > 40 60 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CFB14A5B50, 16 bytes long.
Data: < `J > 18 60 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CFB14A5150, 16 bytes long.
Data: < _J > F0 5F 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CFB14A5330, 16 bytes long.
Data: < _J > C8 5F 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CFB14A5290, 16 bytes long.
Data: < _J > A0 5F 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CFB14A5CE0, 16 bytes long.
Data: < IJ > 10 49 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CFB14A4910, 40 bytes long.
Data: < \J 0 I > E0 5C 4A B1 CF 01 00 00 30 09 49 B1 CF 01 00 00
{263} normal block at 0x000001CFB14A54C0, 16 bytes long.
Data: < _J > 80 5F 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CFB14A5C40, 16 bytes long.
Data: <X_J > 58 5F 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CFB14A0C00, 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 0x000001CFB14A5560, 16 bytes long.
Data: <0_J > 30 5F 4A B1 CF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CFB14A5F30, 992 bytes long.
Data: <`UJ J > 60 55 4A B1 CF 01 00 00 00 0C 4A B1 CF 01 00 00
{95} normal block at 0x000001CFB14A0A80, 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 0x000001CFB149CE00, 16 bytes long.
Data: < H > E0 F4 48 B1 CF 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CFB148F4E0, 40 bytes long.
Data: < I J > 00 CE 49 B1 CF 01 00 00 80 0A 4A B1 CF 01 00 00
{72} normal block at 0x000001CFB149CF40, 16 bytes long.
Data: < a > 80 EA D4 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CFB149D0D0, 16 bytes long.
Data: <@ a > 40 E9 D4 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CFB149D030, 16 bytes long.
Data: < W a > F8 57 D1 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CFB149CEF0, 16 bytes long.
Data: < W a > D8 57 D1 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CFB149DB70, 16 bytes long.
Data: <P a > 50 04 D1 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CFB149CFE0, 16 bytes long.
Data: <0 a > 30 04 D1 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CFB149DA80, 16 bytes long.
Data: < a > E0 02 D1 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CFB149CEA0, 16 bytes long.
Data: < a > 10 04 D1 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CFB149DA30, 16 bytes long.
Data: <p a > 70 04 D1 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CFB149D1C0, 16 bytes long.
Data: < a > 18 C0 CF 61 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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