Task 38625263
| Name | p38_2_A05_A24_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND0698_0 |
| Workunit | 31575515 |
| Created | 23 Apr 2026, 13:03:53 UTC |
| Sent | 23 Apr 2026, 13:03:57 UTC |
| Report deadline | 28 Apr 2026, 13:03:57 UTC |
| Received | 23 Apr 2026, 21:41:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637469 |
| Run time | 2 hours 34 min 1 sec |
| CPU time | 2 hours 34 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,520.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 727.53 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
21:10:21 (13100): wrapper (7.9.26016): starting
21:10:21 (13100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
21:10:22 (13100): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:10:22 (13100): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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.
tar: run.log: file changed as we read it
23:40:29 (13100): C:/Windows/system32/cmd.exe exited; CPU time 9241.968750
23:40:29 (13100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 184428155 bytes.
Dumping objects ->
{3835638} normal block at 0x000001C6AD40D9E0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835627} normal block at 0x000001C6AD40CFD0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835616} normal block at 0x000001C6AB7D5070, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835605} normal block at 0x000001C6AB7D5000, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835594} normal block at 0x000001C6AB7D4F20, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835563} normal block at 0x000001C6AD456AA0, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835552} normal block at 0x000001C6AD469680, 195 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) : {3835549} normal block at 0x000001C6AB7CE1E0, 8 bytes long.
Data: < x«Æ > 00 00 78 AB C6 01 00 00
{3834728} normal block at 0x000001C6AD468580, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001C6AB7CDC90, 8 bytes long.
Data: < Ù{«Æ > 90 D9 7B AB C6 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C6AB7C1510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C6AB7C29C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001C6AB7D62C0, 16 bytes long.
Data: <8m}«Æ > 38 6D 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C6AB7D5DC0, 16 bytes long.
Data: < m}«Æ > 10 6D 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C6AB7CF9A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001C6AB7D6360, 16 bytes long.
Data: <èl}«Æ > E8 6C 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C6AB7D6630, 16 bytes long.
Data: <Àl}«Æ > C0 6C 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C6AB7D6540, 16 bytes long.
Data: < l}«Æ > 98 6C 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C6AB7D6310, 16 bytes long.
Data: <pl}«Æ > 70 6C 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C6AB7D5230, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001C6AB7D5FF0, 16 bytes long.
Data: <øô{«Æ > F8 F4 7B AB C6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C6AB7CF760, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001C6AB7D6220, 16 bytes long.
Data: <Ðô{«Æ > D0 F4 7B AB C6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C6AB7D6400, 16 bytes long.
Data: <¨ô{«Æ > A8 F4 7B AB C6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C6AB7D5D70, 16 bytes long.
Data: < ô{«Æ > 80 F4 7B AB C6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C6AB7D5D20, 16 bytes long.
Data: <Xô{«Æ > 58 F4 7B AB C6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C6AB7D6090, 16 bytes long.
Data: <0ô{«Æ > 30 F4 7B AB C6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C6AB7D6180, 16 bytes long.
Data: < ô{«Æ > 08 F4 7B AB C6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C6AB7CFB20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001C6AB7D68B0, 16 bytes long.
Data: <àó{«Æ > E0 F3 7B AB C6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C6AB7BF3E0, 320 bytes long.
Data: <°h}«Æ û|«Æ > B0 68 7D AB C6 01 00 00 20 FB 7C AB C6 01 00 00
{272} normal block at 0x000001C6AB7D5C80, 16 bytes long.
Data: <Pl}«Æ > 50 6C 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C6AB7D6770, 16 bytes long.
Data: <(l}«Æ > 28 6C 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C6AB7CF8E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001C6AB7D6450, 16 bytes long.
Data: < l}«Æ > 00 6C 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C6AB7D0480, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001C6AB7D5CD0, 16 bytes long.
Data: <Hk}«Æ > 48 6B 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C6AB7D5AF0, 16 bytes long.
Data: < k}«Æ > 20 6B 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C6AB7D67C0, 16 bytes long.
Data: <øj}«Æ > F8 6A 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C6AB7D6720, 16 bytes long.
Data: <Ðj}«Æ > D0 6A 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C6AB7D5FA0, 16 bytes long.
Data: <¨j}«Æ > A8 6A 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C6AB7D63B0, 16 bytes long.
Data: < j}«Æ > 80 6A 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C6AB7D5F00, 16 bytes long.
Data: <PQ}«Æ > 50 51 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C6AB7D5150, 40 bytes long.
Data: < _}«Æ  jE­Æ > 00 5F 7D AB C6 01 00 00 A0 6A 45 AD C6 01 00 00
{258} normal block at 0x000001C6AB7D6040, 16 bytes long.
Data: <`j}«Æ > 60 6A 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C6AB7D6810, 16 bytes long.
Data: <8j}«Æ > 38 6A 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C6AB7CFA60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001C6AB7D60E0, 16 bytes long.
Data: < j}«Æ > 10 6A 7D AB C6 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C6AB7D6A10, 992 bytes long.
Data: <à`}«Æ `ú|«Æ > E0 60 7D AB C6 01 00 00 60 FA 7C AB C6 01 00 00
{90} normal block at 0x000001C6AB7D03C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001C6AB7CD970, 16 bytes long.
Data: < ñ{«Æ > 00 F1 7B AB C6 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001C6AB7BF100, 40 bytes long.
Data: <pÙ|«Æ À }«Æ > 70 D9 7C AB C6 01 00 00 C0 03 7D AB C6 01 00 00
{67} normal block at 0x000001C6AB7CD830, 16 bytes long.
Data: < ê!åö > 80 EA 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C6AB7CD6A0, 16 bytes long.
Data: <@é!åö > 40 E9 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C6AB7CDBA0, 16 bytes long.
Data: <øW åö > F8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C6AB7CD650, 16 bytes long.
Data: <ØW åö > D8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C6AB7CD600, 16 bytes long.
Data: <P åö > 50 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C6AB7CD470, 16 bytes long.
Data: <0 åö > 30 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C6AB7CD5B0, 16 bytes long.
Data: <à åö > E0 02 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C6AB7CD920, 16 bytes long.
Data: < åö > 10 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C6AB7CDA60, 16 bytes long.
Data: <p åö > 70 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C6AB7CD790, 16 bytes long.
Data: < À åö > 18 C0 1C E5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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