Task 38602236
| Name | PTP1B_A10_A11_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND0397_0 |
| Workunit | 31556675 |
| Created | 9 Apr 2026, 23:09:17 UTC |
| Sent | 9 Apr 2026, 23:09:24 UTC |
| Report deadline | 14 Apr 2026, 23:09:24 UTC |
| Received | 10 Apr 2026, 6:56:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644455 |
| Run time | 5 hours 37 min 5 sec |
| CPU time | 5 hours 17 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 564.65 MB |
| Peak swap size | 5.20 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:10:50 (61528): wrapper (7.9.26016): starting
19:10:50 (61528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A11_0.pdb
QB_A10_A11_0.xml
QB_A10_A11.inpcrd
QB_A10_A11_input.yaml
QB_A10_A11.pdb
QB_A10_A11.prmtop
QB_A10_A11_sys.xml
run.bat
run.sh
19:10:51 (61528): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:10:51 (61528): 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\0\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\0\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) : {3835421} normal block at 0x0000025F46AF9520, 8 bytes long.
Data: < G_ > 00 00 17 47 5F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000025F46ABD670, 1080 bytes long.
Data: <d < > 64 C8 00 00 CD CD CD CD 3C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025F46AC0A40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:38:06 (66564): wrapper (7.9.26016): starting
21:38:06 (66564): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1768} normal block at 0x00000184215F9CA0, 8 bytes long.
Data: < # > 00 00 10 23 84 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000184215F9FE0, 1080 bytes long.
Data: < > A0 03 01 00 CD CD CD CD E0 01 00 00 00 00 00 00
Object dump complete.
01:24:58 (2652): wrapper (7.9.26016): starting
01:24:58 (2652): 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\0\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
02:55:49 (2652): C:/Windows/system32/cmd.exe exited; CPU time 4988.515625
02:55:49 (2652): 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: 78469796 bytes.
Dumping objects ->
{1855} normal block at 0x0000026BA4907970, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1844} normal block at 0x0000026BA4907350, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1833} normal block at 0x0000026BA49077B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1822} normal block at 0x0000026BA49073C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1811} normal block at 0x0000026BA4907510, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1780} normal block at 0x0000026BA4908330, 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) : {1767} normal block at 0x0000026BA490F970, 8 bytes long.
Data: < k > 00 00 D6 A4 6B 02 00 00
{303} normal block at 0x0000026BA490F150, 8 bytes long.
Data: <0 k > 30 D3 90 A4 6B 02 00 00
{294} normal block at 0x0000026BA48F1DB0, 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 0x0000026BA490F0B0, 16 bytes long.
Data: <x k > 78 E9 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026BA490EC50, 16 bytes long.
Data: <P k > 50 E9 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026BA4908540, 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 0x0000026BA490ECA0, 16 bytes long.
Data: <( k > 28 E9 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026BA490EF20, 16 bytes long.
Data: < k > 00 E9 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026BA490F600, 16 bytes long.
Data: < k > D8 E8 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026BA490F790, 16 bytes long.
Data: < k > B0 E8 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026BA49074A0, 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 0x0000026BA490EE80, 16 bytes long.
Data: < k > B8 E0 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026BA49090E0, 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 0x0000026BA490AC40, 16 bytes long.
Data: < k > 90 E0 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026BA490ABF0, 16 bytes long.
Data: <h k > 68 E0 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026BA490A6A0, 16 bytes long.
Data: <@ k > 40 E0 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026BA490AA60, 16 bytes long.
Data: < k > 18 E0 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026BA490A5B0, 16 bytes long.
Data: < k > F0 DF 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026BA490A510, 16 bytes long.
Data: < k > C8 DF 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026BA4908EA0, 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 0x0000026BA490AB50, 16 bytes long.
Data: < k > A0 DF 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026BA490DFA0, 320 bytes long.
Data: <P k k > 50 AB 90 A4 6B 02 00 00 A0 8E 90 A4 6B 02 00 00
{273} normal block at 0x0000026BA490AEC0, 16 bytes long.
Data: < k > 90 E8 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026BA490AD80, 16 bytes long.
Data: <h k > 68 E8 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026BA4908CC0, 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 0x0000026BA490A830, 16 bytes long.
Data: <@ k > 40 E8 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026BA4909320, 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 0x0000026BA490A470, 16 bytes long.
Data: < k > 88 E7 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026BA490A740, 16 bytes long.
Data: <` k > 60 E7 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026BA490B370, 16 bytes long.
Data: <8 k > 38 E7 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026BA490A6F0, 16 bytes long.
Data: < k > 10 E7 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026BA490B000, 16 bytes long.
Data: < k > E8 E6 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026BA490A790, 16 bytes long.
Data: < k > C0 E6 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026BA490AA10, 16 bytes long.
Data: <Pz k > 50 7A 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026BA4907A50, 40 bytes long.
Data: < k 0 k > 10 AA 90 A4 6B 02 00 00 30 83 90 A4 6B 02 00 00
{259} normal block at 0x0000026BA490B1E0, 16 bytes long.
Data: < k > A0 E6 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026BA490B3C0, 16 bytes long.
Data: <x k > 78 E6 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026BA4908F00, 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 0x0000026BA490A8D0, 16 bytes long.
Data: <P k > 50 E6 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000026BA490E650, 992 bytes long.
Data: < k k > D0 A8 90 A4 6B 02 00 00 00 8F 90 A4 6B 02 00 00
{91} normal block at 0x0000026BA4908840, 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 0x0000026BA490B140, 16 bytes long.
Data: < v k > D0 76 90 A4 6B 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000026BA49076D0, 40 bytes long.
Data: <@ k @ k > 40 B1 90 A4 6B 02 00 00 40 88 90 A4 6B 02 00 00
{68} normal block at 0x0000026BA490ABA0, 16 bytes long.
Data: < >W > 80 EA 3E 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026BA490A650, 16 bytes long.
Data: <@ >W > 40 E9 3E 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026BA490ACE0, 16 bytes long.
Data: < W;W > F8 57 3B 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026BA490AE70, 16 bytes long.
Data: < W;W > D8 57 3B 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026BA490AF60, 16 bytes long.
Data: <P ;W > 50 04 3B 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026BA490B050, 16 bytes long.
Data: <0 ;W > 30 04 3B 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026BA490AF10, 16 bytes long.
Data: < ;W > E0 02 3B 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026BA490AAB0, 16 bytes long.
Data: < ;W > 10 04 3B 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026BA490AC90, 16 bytes long.
Data: <p ;W > 70 04 3B 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000026BA490A920, 16 bytes long.
Data: < 9W > 18 C0 39 57 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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