Task 38608968
| Name | p38_A08_A01_r0_1-QUICO_ATM_OpenFF_p38-1-6-RND2534_0 |
| Workunit | 31562134 |
| Created | 14 Apr 2026, 19:56:58 UTC |
| Sent | 14 Apr 2026, 19:57:05 UTC |
| Report deadline | 19 Apr 2026, 19:57:05 UTC |
| Received | 15 Apr 2026, 6:58:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643315 |
| Run time | 4 hours 20 min 18 sec |
| CPU time | 4 hours 19 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 104,762.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 748.41 MB |
| Peak swap size | 13.24 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:55:12 (200552): wrapper (7.9.26016): starting
01:55:12 (200552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A01_0.pdb
QB_A08_A01_0.xml
QB_A08_A01.inpcrd
QB_A08_A01_input.yaml
QB_A08_A01.pdb
QB_A08_A01.prmtop
QB_A08_A01_sys.xml
run.bat
run.sh
01:55:17 (200552): Library/usr/bin/tar.exe exited; CPU time 0.093750
01:55:17 (200552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' n'est pas reconnu en tant que commande interne
ou externe, un programme ex‚cutable ou un fichier de commandes.
WARNING: The script pyaml.exe is installed in 'C:\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 'C:\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.
07:04:52 (38968): wrapper (7.9.26016): starting
07:04:52 (38968): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' n'est pas reconnu en tant que commande interne
ou externe, un programme ex‚cutable ou un fichier de commandes.
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
08:58:02 (38968): C:/Windows/system32/cmd.exe exited; CPU time 6603.203125
08:58:02 (38968): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 137802290 bytes.
Dumping objects ->
{1937} normal block at 0x0000020D5BD3CD30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1926} normal block at 0x0000020D5BD3C860, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1915} normal block at 0x0000020D5BD3CE10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1904} normal block at 0x0000020D5BD3C8D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1893} normal block at 0x0000020D5BD3C780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1862} normal block at 0x0000020D5BD3D390, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1849} normal block at 0x0000020D5BD3C490, 8 bytes long.
Data: < q] > 00 00 71 5D 0D 02 00 00
{311} normal block at 0x0000020D5BD3C3A0, 8 bytes long.
Data: <p [ > 70 D8 D3 5B 0D 02 00 00
{302} normal block at 0x0000020D5BD22AD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x0000020D5BD3BD10, 16 bytes long.
Data: <x [ > 78 D7 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000020D5BD3C5D0, 16 bytes long.
Data: <P [ > 50 D7 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020D5BD35E80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x0000020D5BD3BE50, 16 bytes long.
Data: <( [ > 28 D7 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020D5BD3C580, 16 bytes long.
Data: < [ > 00 D7 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020D5BD3BBD0, 16 bytes long.
Data: < [ > D8 D6 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020D5BD3BB80, 16 bytes long.
Data: < [ > B0 D6 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020D5BD3C7F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x0000020D5BD3BC20, 16 bytes long.
Data: <X [ > 58 D0 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020D5BD35F40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x0000020D5BD3C2B0, 16 bytes long.
Data: <0 [ > 30 D0 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020D5BD3BCC0, 16 bytes long.
Data: < [ > 08 D0 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020D5BD3C6C0, 16 bytes long.
Data: < [ > E0 CF D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020D5BD3BAE0, 16 bytes long.
Data: < [ > B8 CF D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020D5BD3C260, 16 bytes long.
Data: < [ > 90 CF D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020D5BD3C210, 16 bytes long.
Data: <h [ > 68 CF D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020D5BD35760, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x0000020D5BD3BE00, 16 bytes long.
Data: <@ [ > 40 CF D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020D5BD3CF40, 320 bytes long.
Data: < [ `W [ > 00 BE D3 5B 0D 02 00 00 60 57 D3 5B 0D 02 00 00
{281} normal block at 0x0000020D5BD3BA90, 16 bytes long.
Data: < [ > 90 D6 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020D5BD3C1C0, 16 bytes long.
Data: <h [ > 68 D6 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020D5BD35BE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x0000020D5BD3BFE0, 16 bytes long.
Data: <@ [ > 40 D6 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020D5BD354C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x0000020D5BD3B9A0, 16 bytes long.
Data: < [ > 88 D5 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020D5BD3B860, 16 bytes long.
Data: <` [ > 60 D5 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020D5BD3C120, 16 bytes long.
Data: <8 [ > 38 D5 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020D5BD3B810, 16 bytes long.
Data: < [ > 10 D5 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020D5BD3C440, 16 bytes long.
Data: < [ > E8 D4 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020D5BD3C530, 16 bytes long.
Data: < [ > C0 D4 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020D5BD3BC70, 16 bytes long.
Data: < [ > B0 C9 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020D5BD3C9B0, 40 bytes long.
Data: <p [ [ > 70 BC D3 5B 0D 02 00 00 90 D3 D3 5B 0D 02 00 00
{267} normal block at 0x0000020D5BD3C3F0, 16 bytes long.
Data: < [ > A0 D4 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020D5BD3BF40, 16 bytes long.
Data: <x [ > 78 D4 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020D5BD35E20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x0000020D5BD3B900, 16 bytes long.
Data: <P [ > 50 D4 D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020D5BD3D450, 992 bytes long.
Data: < [ ^ [ > 00 B9 D3 5B 0D 02 00 00 20 5E D3 5B 0D 02 00 00
{99} normal block at 0x0000020D5BD36180, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x0000020D5BD3B950, 16 bytes long.
Data: < [ > E0 CB D3 5B 0D 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000020D5BD3CBE0, 40 bytes long.
Data: <P [ a [ > 50 B9 D3 5B 0D 02 00 00 80 61 D3 5B 0D 02 00 00
{76} normal block at 0x0000020D5BD2E5E0, 16 bytes long.
Data: < > 80 EA D8 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000020D5BD2E540, 16 bytes long.
Data: <@ > 40 E9 D8 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020D5BD2E4A0, 16 bytes long.
Data: < W > F8 57 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020D5BD2E450, 16 bytes long.
Data: < W > D8 57 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020D5BD2E3B0, 16 bytes long.
Data: <P > 50 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020D5BD2E310, 16 bytes long.
Data: <0 > 30 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020D5BD2E2C0, 16 bytes long.
Data: < > E0 02 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020D5BD2E270, 16 bytes long.
Data: < > 10 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020D5BD2DAA0, 16 bytes long.
Data: <p > 70 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020D5BD2E1D0, 16 bytes long.
Data: < > 18 C0 D3 9C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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