Task 38625033
| Name | cdk8_A29_A30_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND0716_0 |
| Workunit | 31575353 |
| Created | 23 Apr 2026, 8:58:40 UTC |
| Sent | 23 Apr 2026, 8:58:44 UTC |
| Report deadline | 28 Apr 2026, 8:58:44 UTC |
| Received | 27 Apr 2026, 0:13:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638317 |
| Run time | 6 hours 20 min 29 sec |
| CPU time | 6 hours 20 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 45,026.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,003.96 MB |
| Peak swap size | 10.44 GB |
| Peak disk usage | 3.19 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:52:04 (21184): wrapper (7.9.26016): starting
19:52:04 (21184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A30_0.pdb
QB_A29_A30_0.xml
QB_A29_A30.inpcrd
QB_A29_A30_input.yaml
QB_A29_A30.pdb
QB_A29_A30.prmtop
QB_A29_A30_sys.xml
run.bat
run.sh
19:52:05 (21184): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:52:05 (21184): 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\1\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\1\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.
05:38:07 (22912): wrapper (7.9.26016): starting
05:38:07 (22912): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\1\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
09:09:55 (22912): C:/Windows/system32/cmd.exe exited; CPU time 12958.000000
09:09:55 (22912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 246072766 bytes.
Dumping objects ->
{1812} normal block at 0x000001F1AEFC4850, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1801} normal block at 0x000001F1AEFC4C40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1790} normal block at 0x000001F1AEFC4BD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1779} normal block at 0x000001F1AEFC4770, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1768} normal block at 0x000001F1AEFC4700, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1737} normal block at 0x000001F1AEFB0730, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1726} normal block at 0x000001F1AEFAED10, 141 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) : {1723} normal block at 0x000001F1AEFC5E00, 8 bytes long.
Data: < M > 00 00 4D AF F1 01 00 00
{1003} normal block at 0x000001F1AEFAB440, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000001F1AEFC5860, 8 bytes long.
Data: < f > F0 66 FC AE F1 01 00 00
{295} normal block at 0x000001F1AEFB18C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001F1AEFC5810, 16 bytes long.
Data: < e > F8 65 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F1AEFC57C0, 16 bytes long.
Data: < e > D0 65 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F1AEFC0700, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001F1AEFC5B80, 16 bytes long.
Data: < e > A8 65 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F1AEFC5EF0, 16 bytes long.
Data: < e > 80 65 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F1AEFC58B0, 16 bytes long.
Data: <Xe > 58 65 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F1AEFC56D0, 16 bytes long.
Data: <0e > 30 65 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F1AEFC47E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001F1AEFC5950, 16 bytes long.
Data: < > D8 B3 FA AE F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F1AEFC0AC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001F1AEFC6170, 16 bytes long.
Data: < > B0 B3 FA AE F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F1AEFC53B0, 16 bytes long.
Data: < > 88 B3 FA AE F1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F1AEFC5C70, 16 bytes long.
Data: <` > 60 B3 FA AE F1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F1AEFC54A0, 16 bytes long.
Data: <8 > 38 B3 FA AE F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F1AEFC5F40, 16 bytes long.
Data: < > 10 B3 FA AE F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F1AEFC5770, 16 bytes long.
Data: < > E8 B2 FA AE F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F1AEFC1180, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001F1AEFC60D0, 16 bytes long.
Data: < > C0 B2 FA AE F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F1AEFAB2C0, 320 bytes long.
Data: < ` > D0 60 FC AE F1 01 00 00 80 11 FC AE F1 01 00 00
{274} normal block at 0x000001F1AEFC61C0, 16 bytes long.
Data: < e > 10 65 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F1AEFC55E0, 16 bytes long.
Data: < d > E8 64 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F1AEFC1480, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001F1AEFC5450, 16 bytes long.
Data: < d > C0 64 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F1AEFC0D60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001F1AEFC5A40, 16 bytes long.
Data: < d > 08 64 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F1AEFC5680, 16 bytes long.
Data: < c > E0 63 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F1AEFC5B30, 16 bytes long.
Data: < c > B8 63 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F1AEFC5720, 16 bytes long.
Data: < c > 90 63 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F1AEFC5DB0, 16 bytes long.
Data: <hc > 68 63 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F1AEFC6080, 16 bytes long.
Data: <@c > 40 63 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F1AEFC54F0, 16 bytes long.
Data: < N > 00 4E FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F1AEFC4E00, 40 bytes long.
Data: < T 0 > F0 54 FC AE F1 01 00 00 30 07 FB AE F1 01 00 00
{260} normal block at 0x000001F1AEFC5400, 16 bytes long.
Data: < c > 20 63 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F1AEFC5900, 16 bytes long.
Data: < b > F8 62 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F1AEFC0DC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001F1AEFC5630, 16 bytes long.
Data: < b > D0 62 FC AE F1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F1AEFC62D0, 992 bytes long.
Data: <0V > 30 56 FC AE F1 01 00 00 C0 0D FC AE F1 01 00 00
{92} normal block at 0x000001F1AEFC0760, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001F1AEFBDA00, 16 bytes long.
Data: <p > 70 DB FA AE F1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F1AEFADB70, 40 bytes long.
Data: < ` > 00 DA FB AE F1 01 00 00 60 07 FC AE F1 01 00 00
{67} normal block at 0x000001F1AEFBDE60, 16 bytes long.
Data: < > 80 EA DA A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F1AEFBD2D0, 16 bytes long.
Data: <@ > 40 E9 DA A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F1AEFBD0F0, 16 bytes long.
Data: < W > F8 57 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F1AEFBD0A0, 16 bytes long.
Data: < W > D8 57 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F1AEFBD280, 16 bytes long.
Data: <P > 50 04 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F1AEFBD320, 16 bytes long.
Data: <0 > 30 04 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F1AEFBD410, 16 bytes long.
Data: < > E0 02 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F1AEFBDB40, 16 bytes long.
Data: < > 10 04 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F1AEFBD230, 16 bytes long.
Data: <p > 70 04 D7 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F1AEFBD190, 16 bytes long.
Data: < > 18 C0 D5 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra