Task 38598330
| Name | PTP1B_A12_A04_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND7700_2 |
| Workunit | 31553574 |
| Created | 8 Apr 2026, 9:26:14 UTC |
| Sent | 8 Apr 2026, 9:40:29 UTC |
| Report deadline | 13 Apr 2026, 9:40:29 UTC |
| Received | 8 Apr 2026, 14:53:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 620419 |
| Run time | 4 hours 46 min |
| CPU time | 4 hours 39 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,494.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 569.50 MB |
| Peak swap size | 5.20 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:42:36 (37916): wrapper (7.9.26016): starting
18:42:36 (37916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
18:42:39 (37916): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:42:39 (37916): 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:\BONIC\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:\BONIC\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.
18:59:23 (29624): wrapper (7.9.26016): starting
18:59:23 (29624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BONIC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
19:01:28 (18360): wrapper (7.9.26016): starting
19:01:28 (18360): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BONIC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
23:48:48 (18360): C:/Windows/system32/cmd.exe exited; CPU time 16798.812500
23:48:48 (18360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 341824752 bytes.
Dumping objects ->
{1621} normal block at 0x000001C775F9BBA0, 48 bytes long.
Data: <PATH=D:\BONIC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C
{1610} normal block at 0x000001C775F9E2E0, 32 bytes long.
Data: <HOME=D:\BONIC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C
{1599} normal block at 0x000001C775F9DDA0, 32 bytes long.
Data: <TMP=D:\BONIC\slo> 54 4D 50 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C 6F
{1588} normal block at 0x000001C775F9E160, 32 bytes long.
Data: <TEMP=D:\BONIC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C
{1577} normal block at 0x000001C775F9E400, 32 bytes long.
Data: <TMPDIR=D:\BONIC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 4E 49 43 5C
{1546} normal block at 0x000001C775F9BB30, 48 bytes long.
Data: <PATH=D:\BONIC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 4E 49 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1533} normal block at 0x000001C775FBBB70, 8 bytes long.
Data: < w > 00 00 99 77 C7 01 00 00
{306} normal block at 0x000001C775FBBCB0, 8 bytes long.
Data: < & u > F0 26 FA 75 C7 01 00 00
{297} normal block at 0x000001C775F82B10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001C775FBB300, 16 bytes long.
Data: < 2 u > C8 32 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C775FBB080, 16 bytes long.
Data: < 2 u > A0 32 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C775F9D860, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001C775FBBB20, 16 bytes long.
Data: <x2 u > 78 32 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C775FBB710, 16 bytes long.
Data: <P2 u > 50 32 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C775FBB4E0, 16 bytes long.
Data: <(2 u > 28 32 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C775F9F510, 16 bytes long.
Data: < 2 u > 00 32 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C775F9BDD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001C775F9F4C0, 16 bytes long.
Data: <H u > 48 17 F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C775F9DC20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001C775F9F100, 16 bytes long.
Data: < u > 20 17 F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C775F9EF70, 16 bytes long.
Data: < u > F8 16 F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C775F9FAB0, 16 bytes long.
Data: < u > D0 16 F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C775F9EF20, 16 bytes long.
Data: < u > A8 16 F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C775F9F9C0, 16 bytes long.
Data: < u > 80 16 F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C775F9F470, 16 bytes long.
Data: <X u > 58 16 F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C775F9E340, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001C775F9F970, 16 bytes long.
Data: <0 u > 30 16 F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C775F91630, 320 bytes long.
Data: <p u @ u > 70 F9 F9 75 C7 01 00 00 40 E3 F9 75 C7 01 00 00
{276} normal block at 0x000001C775F9F420, 16 bytes long.
Data: < 1 u > E0 31 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C775F9F7E0, 16 bytes long.
Data: < 1 u > B8 31 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C775F9E760, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001C775F9FA60, 16 bytes long.
Data: < 1 u > 90 31 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C775F9D8C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001C775F9EE30, 16 bytes long.
Data: < 0 u > D8 30 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C775F9F560, 16 bytes long.
Data: < 0 u > B0 30 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C775F9F380, 16 bytes long.
Data: < 0 u > 88 30 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C775F9F920, 16 bytes long.
Data: <`0 u > 60 30 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C775F9F830, 16 bytes long.
Data: <80 u > 38 30 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C775F9F740, 16 bytes long.
Data: < 0 u > 10 30 FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C775F9ED90, 16 bytes long.
Data: < u > 10 BC F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C775F9BC10, 40 bytes long.
Data: < u 0 u > 90 ED F9 75 C7 01 00 00 30 BB F9 75 C7 01 00 00
{262} normal block at 0x000001C775F9F330, 16 bytes long.
Data: < / u > F0 2F FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C775F9FBF0, 16 bytes long.
Data: < / u > C8 2F FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C775F9DF80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001C775F9FBA0, 16 bytes long.
Data: < / u > A0 2F FA 75 C7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C775FA2FA0, 992 bytes long.
Data: < u u > A0 FB F9 75 C7 01 00 00 80 DF F9 75 C7 01 00 00
{94} normal block at 0x000001C775F9E700, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001C775F9F0B0, 16 bytes long.
Data: <p u > 70 B9 F9 75 C7 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001C775F9B970, 40 bytes long.
Data: < u u > B0 F0 F9 75 C7 01 00 00 00 E7 F9 75 C7 01 00 00
{69} normal block at 0x000001C775F9F6F0, 16 bytes long.
Data: < ]* > 80 EA 5D 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C775F9EFC0, 16 bytes long.
Data: <@ ]* > 40 E9 5D 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C775F9F880, 16 bytes long.
Data: < WZ* > F8 57 5A 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C775F9F060, 16 bytes long.
Data: < WZ* > D8 57 5A 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C775F9ECF0, 16 bytes long.
Data: <P Z* > 50 04 5A 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C775F9FC40, 16 bytes long.
Data: <0 Z* > 30 04 5A 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C775F9F6A0, 16 bytes long.
Data: < Z* > E0 02 5A 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C775F8E3D0, 16 bytes long.
Data: < Z* > 10 04 5A 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C775F8E1F0, 16 bytes long.
Data: <p Z* > 70 04 5A 2A F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C775F8DFC0, 16 bytes long.
Data: < X* > 18 C0 58 2A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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