Task 38601187
| Name | PTP1B_A05_A03_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND4447_1 |
| Workunit | 31555683 |
| Created | 9 Apr 2026, 11:21:25 UTC |
| Sent | 9 Apr 2026, 11:21:28 UTC |
| Report deadline | 14 Apr 2026, 11:21:28 UTC |
| Received | 10 Apr 2026, 11:08:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651807 |
| Run time | 3 hours 48 min 45 sec |
| CPU time | 3 hours 46 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,207.81 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 578.02 MB |
| Peak swap size | 8.22 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:22:15 (30544): wrapper (7.9.26016): starting
13:22:15 (30544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A03_0.pdb
QB_A05_A03_0.xml
QB_A05_A03.inpcrd
QB_A05_A03_input.yaml
QB_A05_A03.pdb
QB_A05_A03.prmtop
QB_A05_A03_sys.xml
run.bat
run.sh
13:22:16 (30544): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:22:16 (30544): 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) : {3835186} normal block at 0x0000009D3B57E360, 8 bytes long.
Data: < O > 00 00 4F A5 93 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000009D3BED5A20, 1080 bytes long.
Data: < m > 00 6D 00 00 CD CD CD CD 18 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000009D3B5723D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:47:09 (13876): wrapper (7.9.26016): starting
15:47:09 (13876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1526} normal block at 0x0000008CDCF56A70, 8 bytes long.
Data: < U w > 00 00 55 10 77 02 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x0000008CDCF54EE0, 1080 bytes long.
Data: <d* > 64 2A 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
00:14:23 (20580): wrapper (7.9.26016): starting
00:14:23 (20580): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1526} normal block at 0x00000080005B68D0, 8 bytes long.
Data: < > 00 00 A7 D8 B1 01 00 00
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x00000080005B4E40, 1080 bytes long.
Data: < $ > C8 24 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
10:53:14 (10712): wrapper (7.9.26016): starting
10:53:14 (10712): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\0\tmp.
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
11:51:24 (10712): C:/Windows/system32/cmd.exe exited; CPU time 3490.031250
11:51:24 (10712): 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: 58333862 bytes.
Dumping objects ->
{1614} normal block at 0x000000F3B54A59B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1603} normal block at 0x000000F3B54A5E80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1592} normal block at 0x000000F3B54A5BE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1581} normal block at 0x000000F3B54A5780, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1570} normal block at 0x000000F3B54A5B00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1539} normal block at 0x000000F3B548CEF0, 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) : {1526} normal block at 0x000000F3B54A6700, 8 bytes long.
Data: < i~ > 00 00 69 7E FB 01 00 00
{311} normal block at 0x000000F3B54A6FC0, 8 bytes long.
Data: < QJ > 20 51 4A B5 F3 00 00 00
{302} normal block at 0x000000F3B5492340, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000000F3B54A64D0, 16 bytes long.
Data: <xvJ > 78 76 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000000F3B54A6C50, 16 bytes long.
Data: <PvJ > 50 76 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000000F3B54A0680, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000000F3B54A7100, 16 bytes long.
Data: <(vJ > 28 76 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000000F3B54A6AC0, 16 bytes long.
Data: < vJ > 00 76 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000000F3B54A6480, 16 bytes long.
Data: < uJ > D8 75 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000000F3B54A69D0, 16 bytes long.
Data: < uJ > B0 75 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000000F3B54A5A90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000000F3B54A6980, 16 bytes long.
Data: < H > C8 CD 48 B5 F3 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000000F3B54A0500, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000000F3B54A7290, 16 bytes long.
Data: < H > A0 CD 48 B5 F3 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000000F3B54A6B10, 16 bytes long.
Data: <x H > 78 CD 48 B5 F3 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000000F3B54A6930, 16 bytes long.
Data: <P H > 50 CD 48 B5 F3 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000000F3B54A65C0, 16 bytes long.
Data: <( H > 28 CD 48 B5 F3 00 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000000F3B54A7240, 16 bytes long.
Data: < H > 00 CD 48 B5 F3 00 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000000F3B54A6430, 16 bytes long.
Data: < H > D8 CC 48 B5 F3 00 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000000F3B54A0440, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000000F3B54A63E0, 16 bytes long.
Data: < H > B0 CC 48 B5 F3 00 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000000F3B548CCB0, 320 bytes long.
Data: < cJ @ J > E0 63 4A B5 F3 00 00 00 40 04 4A B5 F3 00 00 00
{281} normal block at 0x000000F3B54A68E0, 16 bytes long.
Data: < uJ > 90 75 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000000F3B54A6750, 16 bytes long.
Data: <huJ > 68 75 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000000F3B54A06E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000000F3B54A67A0, 16 bytes long.
Data: <@uJ > 40 75 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000000F3B54A0080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000000F3B54A71F0, 16 bytes long.
Data: < tJ > 88 74 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000000F3B54A66B0, 16 bytes long.
Data: <`tJ > 60 74 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000000F3B54A6840, 16 bytes long.
Data: <8tJ > 38 74 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000000F3B54A6D40, 16 bytes long.
Data: < tJ > 10 74 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000000F3B54A7010, 16 bytes long.
Data: < sJ > E8 73 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000000F3B54A6F70, 16 bytes long.
Data: < sJ > C0 73 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000000F3B54A72E0, 16 bytes long.
Data: <p[J > 70 5B 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000000F3B54A5B70, 40 bytes long.
Data: < rJ H > E0 72 4A B5 F3 00 00 00 F0 CE 48 B5 F3 00 00 00
{267} normal block at 0x000000F3B54A71A0, 16 bytes long.
Data: < sJ > A0 73 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000000F3B54A6DE0, 16 bytes long.
Data: <xsJ > 78 73 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000000F3B54A0C20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000000F3B54A6ED0, 16 bytes long.
Data: <PsJ > 50 73 4A B5 F3 00 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000000F3B54A7350, 992 bytes long.
Data: < nJ J > D0 6E 4A B5 F3 00 00 00 20 0C 4A B5 F3 00 00 00
{99} normal block at 0x000000F3B54A0BC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000000F3B549E780, 16 bytes long.
Data: < H > 80 CE 48 B5 F3 00 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000000F3B548CE80, 40 bytes long.
Data: < I J > 80 E7 49 B5 F3 00 00 00 C0 0B 4A B5 F3 00 00 00
{76} normal block at 0x000000F3B549DBF0, 16 bytes long.
Data: < > 80 EA 90 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000000F3B549E550, 16 bytes long.
Data: <@ > 40 E9 90 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000000F3B549E9B0, 16 bytes long.
Data: < W > F8 57 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000000F3B549E190, 16 bytes long.
Data: < W > D8 57 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000000F3B549E410, 16 bytes long.
Data: <P > 50 04 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000000F3B549EAA0, 16 bytes long.
Data: <0 > 30 04 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000000F3B549E0A0, 16 bytes long.
Data: < > E0 02 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000000F3B549E050, 16 bytes long.
Data: < > 10 04 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000000F3B549E140, 16 bytes long.
Data: <p > 70 04 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000000F3B549E820, 16 bytes long.
Data: < > 18 C0 8B EF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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