Task 38603939
| Name | PTP1B_A04_A18_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND0085_0 |
| Workunit | 31558135 |
| Created | 11 Apr 2026, 7:49:34 UTC |
| Sent | 11 Apr 2026, 7:49:44 UTC |
| Report deadline | 16 Apr 2026, 7:49:44 UTC |
| Received | 11 Apr 2026, 11:30:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 582876 |
| Run time | 3 hours 20 min 18 sec |
| CPU time | 3 hours 20 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,169.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 628.55 MB |
| Peak swap size | 8.34 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:53:28 (2528): wrapper (7.9.26016): starting
09:53:28 (2528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A18_0.pdb
QB_A04_A18_0.xml
QB_A04_A18.inpcrd
QB_A04_A18_input.yaml
QB_A04_A18.pdb
QB_A04_A18.prmtop
QB_A04_A18_sys.xml
run.bat
run.sh
09:53:30 (2528): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:53:30 (2528): 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\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 'D:\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.
11:49:20 (2152): wrapper (7.9.26016): starting
11:49:20 (2152): 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\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
13:28:09 (2152): C:/Windows/system32/cmd.exe exited; CPU time 6094.312500
13:28:09 (2152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 90893744 bytes.
Dumping objects ->
{1573} normal block at 0x0000026C9AF44D00, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x0000026C9AF44980, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x0000026C9AF44830, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1540} normal block at 0x0000026C9AF447C0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x0000026C9AF44910, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1498} normal block at 0x0000026C9AF2F210, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1487} normal block at 0x0000026C9AF2DAB0, 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) : {1484} normal block at 0x0000026C9AF45D10, 8 bytes long.
Data: < l > 00 00 EF 9A 6C 02 00 00
{884} normal block at 0x0000026C9AF2CDB0, 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 0x0000026C9AF45630, 8 bytes long.
Data: < a l > F0 61 F4 9A 6C 02 00 00
{294} normal block at 0x0000026C9AF31880, 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 0x0000026C9AF459F0, 16 bytes long.
Data: < ` l > F8 60 F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026C9AF452C0, 16 bytes long.
Data: < ` l > D0 60 F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026C9AF3F1E0, 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 0x0000026C9AF459A0, 16 bytes long.
Data: < ` l > A8 60 F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026C9AF45A40, 16 bytes long.
Data: < ` l > 80 60 F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026C9AF455E0, 16 bytes long.
Data: <X` l > 58 60 F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026C9AF45590, 16 bytes long.
Data: <0` l > 30 60 F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026C9AF448A0, 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 0x0000026C9AF45CC0, 16 bytes long.
Data: <X l > 58 FF F2 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026C9AF3F9C0, 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 0x0000026C9AF457C0, 16 bytes long.
Data: <0 l > 30 FF F2 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026C9AF45860, 16 bytes long.
Data: < l > 08 FF F2 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026C9AF45400, 16 bytes long.
Data: < l > E0 FE F2 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026C9AF45540, 16 bytes long.
Data: < l > B8 FE F2 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026C9AF44EB0, 16 bytes long.
Data: < l > 90 FE F2 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026C9AF44F00, 16 bytes long.
Data: <h l > 68 FE F2 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026C9AF3F300, 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 0x0000026C9AF45130, 16 bytes long.
Data: <@ l > 40 FE F2 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026C9AF2FE40, 320 bytes long.
Data: <0Q l l > 30 51 F4 9A 6C 02 00 00 00 F3 F3 9A 6C 02 00 00
{273} normal block at 0x0000026C9AF45090, 16 bytes long.
Data: < ` l > 10 60 F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026C9AF45810, 16 bytes long.
Data: < _ l > E8 5F F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026C9AF3F180, 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 0x0000026C9AF453B0, 16 bytes long.
Data: < _ l > C0 5F F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026C9AF3F960, 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 0x0000026C9AF45770, 16 bytes long.
Data: < _ l > 08 5F F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026C9AF451D0, 16 bytes long.
Data: < ^ l > E0 5E F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026C9AF45AE0, 16 bytes long.
Data: < ^ l > B8 5E F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026C9AF45680, 16 bytes long.
Data: < ^ l > 90 5E F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026C9AF45950, 16 bytes long.
Data: <h^ l > 68 5E F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026C9AF456D0, 16 bytes long.
Data: <@^ l > 40 5E F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026C9AF45B30, 16 bytes long.
Data: <pF l > 70 46 F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026C9AF44670, 40 bytes long.
Data: <0[ l l > 30 5B F4 9A 6C 02 00 00 10 F2 F2 9A 6C 02 00 00
{259} normal block at 0x0000026C9AF44E60, 16 bytes long.
Data: < ^ l > 20 5E F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026C9AF45900, 16 bytes long.
Data: < ] l > F8 5D F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026C9AF3F8A0, 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 0x0000026C9AF45720, 16 bytes long.
Data: < ] l > D0 5D F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000026C9AF45DD0, 992 bytes long.
Data: < W l l > 20 57 F4 9A 6C 02 00 00 A0 F8 F3 9A 6C 02 00 00
{91} normal block at 0x0000026C9AF3F120, 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 0x0000026C9AF3D300, 16 bytes long.
Data: < L l > 90 4C F4 9A 6C 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000026C9AF44C90, 40 bytes long.
Data: < l l > 00 D3 F3 9A 6C 02 00 00 20 F1 F3 9A 6C 02 00 00
{68} normal block at 0x0000026C9AF3CAE0, 16 bytes long.
Data: < > 80 EA 07 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026C9AF3CA40, 16 bytes long.
Data: <@ > 40 E9 07 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026C9AF3D080, 16 bytes long.
Data: < W > F8 57 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026C9AF3CF90, 16 bytes long.
Data: < W > D8 57 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026C9AF3CC20, 16 bytes long.
Data: <P > 50 04 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026C9AF3D170, 16 bytes long.
Data: <0 > 30 04 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026C9AF3D6C0, 16 bytes long.
Data: < > E0 02 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026C9AF3CEA0, 16 bytes long.
Data: < > 10 04 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026C9AF3CE00, 16 bytes long.
Data: <p > 70 04 04 BD F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000026C9AF3CE50, 16 bytes long.
Data: < > 18 C0 02 BD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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