Task 38582513
| Name | JNK1_A19_A12_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND4817_0 |
| Workunit | 31546820 |
| Created | 13 Dec 2025, 6:25:24 UTC |
| Sent | 13 Dec 2025, 6:25:27 UTC |
| Report deadline | 18 Dec 2025, 6:25:27 UTC |
| Received | 15 Dec 2025, 0:36:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 514570 |
| Run time | 5 hours 55 min 40 sec |
| CPU time | 5 hours 55 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,144.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 661.98 MB |
| Peak swap size | 3.75 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:01:40 (14320): wrapper (7.9.26016): starting
01:01:40 (14320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A12_0.pdb
QB_A19_A12_0.xml
QB_A19_A12_equil.pdb
QB_A19_A12.inpcrd
QB_A19_A12_input.yaml
QB_A19_A12_mdlambda.pdb
QB_A19_A12_min.pdb
QB_A19_A12_npt.pdb
QB_A19_A12_out_merged_nowater.pdb
QB_A19_A12.pdb
QB_A19_A12.prmtop
QB_A19_A12_sys.xml
QB_A19_A12_therm.pdb
run.bat
run.sh
01:01:55 (14320): Library/usr/bin/tar.exe exited; CPU time 0.234375
01:01:55 (14320): 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\3\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\3\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) : {3835365} normal block at 0x000001418FC8E430, 8 bytes long.
Data: < f A > 00 00 66 91 41 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001418FC7DB30, 1080 bytes long.
Data: < S < > A4 53 00 00 CD CD CD CD 3C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001418FC81140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:00:01 (9476): wrapper (7.9.26016): starting
01:00:01 (9476): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:34:43 (9476): C:/Windows/system32/cmd.exe exited; CPU time 5358.765625
02:34:43 (9476): 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: 109008642 bytes.
Dumping objects ->
{1806} normal block at 0x0000020EAC866FE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1795} normal block at 0x0000020EAC8672F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1784} normal block at 0x0000020EAC867360, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1773} normal block at 0x0000020EAC866CD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1762} normal block at 0x0000020EAC866F70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1731} normal block at 0x0000020EAC84F670, 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) : {1718} normal block at 0x0000020EAC865630, 8 bytes long.
Data: < > 00 00 B8 AC 0E 02 00 00
{298} normal block at 0x0000020EAC865590, 8 bytes long.
Data: < t > 90 74 86 AC 0E 02 00 00
{289} normal block at 0x0000020EAC851FB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000020EAC8654A0, 16 bytes long.
Data: < k > 88 6B 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020EAC865D10, 16 bytes long.
Data: <`k > 60 6B 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020EAC860100, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000020EAC8663A0, 16 bytes long.
Data: <8k > 38 6B 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020EAC865CC0, 16 bytes long.
Data: < k > 10 6B 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020EAC865C20, 16 bytes long.
Data: < j > E8 6A 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020EAC865A90, 16 bytes long.
Data: < j > C0 6A 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020EAC866F00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000020EAC866080, 16 bytes long.
Data: < > E8 F1 84 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020EAC8604C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000020EAC865EF0, 16 bytes long.
Data: < > C0 F1 84 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020EAC865AE0, 16 bytes long.
Data: < > 98 F1 84 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020EAC865B80, 16 bytes long.
Data: <p > 70 F1 84 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020EAC866350, 16 bytes long.
Data: <H > 48 F1 84 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020EAC8659F0, 16 bytes long.
Data: < > 20 F1 84 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020EAC8659A0, 16 bytes long.
Data: < > F8 F0 84 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020EAC8605E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000020EAC865950, 16 bytes long.
Data: < > D0 F0 84 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020EAC84F0D0, 320 bytes long.
Data: <PY > 50 59 86 AC 0E 02 00 00 E0 05 86 AC 0E 02 00 00
{268} normal block at 0x0000020EAC8662B0, 16 bytes long.
Data: < j > A0 6A 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020EAC865B30, 16 bytes long.
Data: <xj > 78 6A 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020EAC85FFE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000020EAC866030, 16 bytes long.
Data: <Pj > 50 6A 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020EAC85FF80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000020EAC866260, 16 bytes long.
Data: < i > 98 69 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020EAC8658B0, 16 bytes long.
Data: <pi > 70 69 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020EAC866300, 16 bytes long.
Data: <Hi > 48 69 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020EAC865720, 16 bytes long.
Data: < i > 20 69 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020EAC8663F0, 16 bytes long.
Data: < h > F8 68 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000020EAC865900, 16 bytes long.
Data: < h > D0 68 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020EAC865F40, 16 bytes long.
Data: <` > 60 07 85 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000020EAC850760, 40 bytes long.
Data: <@_ p > 40 5F 86 AC 0E 02 00 00 70 F6 84 AC 0E 02 00 00
{254} normal block at 0x0000020EAC865860, 16 bytes long.
Data: < h > B0 68 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000020EAC865540, 16 bytes long.
Data: < h > 88 68 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000020EAC860580, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000020EAC8657C0, 16 bytes long.
Data: <`h > 60 68 86 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000020EAC866860, 992 bytes long.
Data: < W > C0 57 86 AC 0E 02 00 00 80 05 86 AC 0E 02 00 00
{86} normal block at 0x0000020EAC85FC20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000020EAC85DCB0, 16 bytes long.
Data: < > 90 D6 84 AC 0E 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000020EAC84D690, 40 bytes long.
Data: < > B0 DC 85 AC 0E 02 00 00 20 FC 85 AC 0E 02 00 00
{63} normal block at 0x0000020EAC85E430, 16 bytes long.
Data: < P > 80 EA DD 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020EAC85D8A0, 16 bytes long.
Data: <@ P > 40 E9 DD 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020EAC85E4D0, 16 bytes long.
Data: < W P > F8 57 DA 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020EAC85DD50, 16 bytes long.
Data: < W P > D8 57 DA 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020EAC85E3E0, 16 bytes long.
Data: <P P > 50 04 DA 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000020EAC85DDF0, 16 bytes long.
Data: <0 P > 30 04 DA 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000020EAC85D8F0, 16 bytes long.
Data: < P > E0 02 DA 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000020EAC85DE40, 16 bytes long.
Data: < P > 10 04 DA 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000020EAC85D7B0, 16 bytes long.
Data: <p P > 70 04 DA 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000020EAC85D800, 16 bytes long.
Data: < P > 18 C0 D8 50 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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