Task 38608834
| Name | p38_A24_A11_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND2941_2 |
| Workunit | 31561559 |
| Created | 14 Apr 2026, 18:51:16 UTC |
| Sent | 14 Apr 2026, 18:51:31 UTC |
| Report deadline | 19 Apr 2026, 18:51:31 UTC |
| Received | 15 Apr 2026, 14:23:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640529 |
| Run time | 4 hours 43 min 8 sec |
| CPU time | 4 hours 24 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,960.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 662.40 MB |
| Peak swap size | 5.31 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:23:35 (12460): wrapper (7.9.26016): starting
16:23:35 (12460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
run.bat
run.sh
16:23:36 (12460): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:23:36 (12460): 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:\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 'D:\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.
02:39:05 (9272): wrapper (7.9.26016): starting
02:39:05 (9272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
07:22:12 (9272): C:/Windows/system32/cmd.exe exited; CPU time 15874.484375
07:22:12 (9272): 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: 173717704 bytes.
Dumping objects ->
{1547} normal block at 0x00000165BFEC9C10, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1536} normal block at 0x00000165BFEC2C90, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1525} normal block at 0x00000165BFEC3A10, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1514} normal block at 0x00000165BFEC3470, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1503} normal block at 0x00000165BFEC3410, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1472} normal block at 0x00000165BFEC97B0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1459} normal block at 0x00000165BFECA710, 8 bytes long.
Data: < e > 00 00 E7 BF 65 01 00 00
{305} normal block at 0x00000165BFECAE90, 8 bytes long.
Data: < e > 10 B4 EC BF 65 01 00 00
{296} normal block at 0x00000165BFEB6360, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000165BFECA170, 16 bytes long.
Data: < e > 18 B3 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000165BFECA120, 16 bytes long.
Data: < e > F0 B2 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000165BFEC31D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000165BFECA3A0, 16 bytes long.
Data: < e > C8 B2 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000165BFECA030, 16 bytes long.
Data: < e > A0 B2 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000165BFECAEE0, 16 bytes long.
Data: <x e > 78 B2 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000165BFECA990, 16 bytes long.
Data: <P e > 50 B2 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000165BFEC9B30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000165BFECA350, 16 bytes long.
Data: < e > B8 ED EA BF 65 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000165BFEC3170, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000165BFECA080, 16 bytes long.
Data: < e > 90 ED EA BF 65 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000165BFECAB70, 16 bytes long.
Data: <h e > 68 ED EA BF 65 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000165BFECAE40, 16 bytes long.
Data: <@ e > 40 ED EA BF 65 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000165BFECADF0, 16 bytes long.
Data: < e > 18 ED EA BF 65 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000165BFECA2B0, 16 bytes long.
Data: < e > F0 EC EA BF 65 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000165BFECA940, 16 bytes long.
Data: < e > C8 EC EA BF 65 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000165BFEC2FF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000165BFECAF30, 16 bytes long.
Data: < e > A0 EC EA BF 65 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000165BFEAECA0, 320 bytes long.
Data: <0 e / e > 30 AF EC BF 65 01 00 00 F0 2F EC BF 65 01 00 00
{275} normal block at 0x00000165BFECA620, 16 bytes long.
Data: <0 e > 30 B2 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000165BFECA8F0, 16 bytes long.
Data: < e > 08 B2 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000165BFEC37D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000165BFECA8A0, 16 bytes long.
Data: < e > E0 B1 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000165BFEC2CF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000165BFECADA0, 16 bytes long.
Data: <( e > 28 B1 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000165BFECA850, 16 bytes long.
Data: < e > 00 B1 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000165BFECA530, 16 bytes long.
Data: < e > D8 B0 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000165BFECAD50, 16 bytes long.
Data: < e > B0 B0 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000165BFECA800, 16 bytes long.
Data: < e > 88 B0 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000165BFECABC0, 16 bytes long.
Data: <` e > 60 B0 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000165BFECA7B0, 16 bytes long.
Data: <` e > 60 96 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000165BFEC9660, 40 bytes long.
Data: < e e > B0 A7 EC BF 65 01 00 00 B0 97 EC BF 65 01 00 00
{261} normal block at 0x00000165BFECAAD0, 16 bytes long.
Data: <@ e > 40 B0 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000165BFECAF80, 16 bytes long.
Data: < e > 18 B0 EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000165BFEC30B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000165BFECA760, 16 bytes long.
Data: < e > F0 AF EC BF 65 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000165BFECAFF0, 992 bytes long.
Data: <` e 0 e > 60 A7 EC BF 65 01 00 00 B0 30 EC BF 65 01 00 00
{93} normal block at 0x00000165BFEC3770, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000165BFEBD8F0, 16 bytes long.
Data: < - e > 10 2D EB BF 65 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000165BFEB2D10, 40 bytes long.
Data: < e p7 e > F0 D8 EB BF 65 01 00 00 70 37 EC BF 65 01 00 00
{70} normal block at 0x00000165BFEBD3F0, 16 bytes long.
Data: < < > 80 EA 3C DC F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000165BFEBD1C0, 16 bytes long.
Data: <@ < > 40 E9 3C DC F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000165BFEBDF80, 16 bytes long.
Data: < W9 > F8 57 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000165BFEBD850, 16 bytes long.
Data: < W9 > D8 57 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000165BFEBD8A0, 16 bytes long.
Data: <P 9 > 50 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000165BFEBD800, 16 bytes long.
Data: <0 9 > 30 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000165BFEBD260, 16 bytes long.
Data: < 9 > E0 02 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000165BFEBD440, 16 bytes long.
Data: < 9 > 10 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000165BFEBDF30, 16 bytes long.
Data: <p 9 > 70 04 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000165BFEBE020, 16 bytes long.
Data: < 7 > 18 C0 37 DC F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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