Task 38602029
| Name | p38_A05_A11_r0_2-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND3526_1 |
| Workunit | 31556497 |
| Created | 9 Apr 2026, 20:33:38 UTC |
| Sent | 9 Apr 2026, 20:33:50 UTC |
| Report deadline | 14 Apr 2026, 20:33:50 UTC |
| Received | 10 Apr 2026, 14:30:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627058 |
| Run time | 5 hours 45 min 29 sec |
| CPU time | 5 hours 41 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 14,795.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.15 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:38:06 (3892): wrapper (7.9.26016): starting
05:38:06 (3892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
05:38:09 (3892): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:38:09 (3892): 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\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.
12:02:49 (23264): wrapper (7.9.26016): starting
12:02:49 (23264): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:29:09 (23264): C:/Windows/system32/cmd.exe exited; CPU time 15720.703125
16:29:09 (23264): 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: 271059954 bytes.
Dumping objects ->
{3850206} normal block at 0x0000021CDD67E060, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850195} normal block at 0x0000021CDD67EA00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850184} normal block at 0x0000021CDD67E450, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850173} normal block at 0x0000021CDD67DFF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850162} normal block at 0x0000021CDD67E680, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850131} normal block at 0x0000021CDD6216C0, 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) : {3850118} normal block at 0x0000021CDB93DFA0, 8 bytes long.
Data: < ßÛ > 00 00 DF DB 1C 02 00 00
{3848650} normal block at 0x0000021CDB93EEF0, 8 bytes long.
Data: < é¡Û > A0 E9 A1 DB 1C 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021CDB935D70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000021CDB934220, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000021CDB94A180, 16 bytes long.
Data: < ¥”Û > 18 A5 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000021CDB94A0E0, 16 bytes long.
Data: <ð¤”Û > F0 A4 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000021CDB9439E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000021CDB949EB0, 16 bytes long.
Data: <Ȥ”Û > C8 A4 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021CDB949500, 16 bytes long.
Data: < ¤”Û > A0 A4 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021CDB94A090, 16 bytes long.
Data: <x¤”Û > 78 A4 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021CDB94A040, 16 bytes long.
Data: <P¤”Û > 50 A4 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021CDB944E00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000021CDB949E10, 16 bytes long.
Data: <ØK”Û > D8 4B 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021CDB943EC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000021CDB9494B0, 16 bytes long.
Data: <°K”Û > B0 4B 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021CDB949DC0, 16 bytes long.
Data: < K”Û > 88 4B 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021CDB949280, 16 bytes long.
Data: <`K”Û > 60 4B 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021CDB949B40, 16 bytes long.
Data: <8K”Û > 38 4B 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021CDB949A00, 16 bytes long.
Data: < K”Û > 10 4B 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021CDB9499B0, 16 bytes long.
Data: <èJ”Û > E8 4A 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021CDB943FE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000021CDB949370, 16 bytes long.
Data: <ÀJ”Û > C0 4A 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021CDB944AC0, 320 bytes long.
Data: <p“”Û à?”Û > 70 93 94 DB 1C 02 00 00 E0 3F 94 DB 1C 02 00 00
{279} normal block at 0x0000021CDB949960, 16 bytes long.
Data: <0¤”Û > 30 A4 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021CDB9493C0, 16 bytes long.
Data: < ¤”Û > 08 A4 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021CDB943260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000021CDB949D70, 16 bytes long.
Data: <à£”Û > E0 A3 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021CDB943D40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000021CDB949FF0, 16 bytes long.
Data: <(£”Û > 28 A3 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021CDB949460, 16 bytes long.
Data: < £”Û > 00 A3 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021CDB949640, 16 bytes long.
Data: <Ø¢”Û > D8 A2 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021CDB949910, 16 bytes long.
Data: <°¢”Û > B0 A2 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021CDB949410, 16 bytes long.
Data: < ¢”Û > 88 A2 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021CDB949D20, 16 bytes long.
Data: <`¢”Û > 60 A2 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021CDB949F00, 16 bytes long.
Data: <`R”Û > 60 52 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021CDB945260, 40 bytes long.
Data: < Ÿ”Û À bÝ > 00 9F 94 DB 1C 02 00 00 C0 16 62 DD 1C 02 00 00
{265} normal block at 0x0000021CDB949CD0, 16 bytes long.
Data: <@¢”Û > 40 A2 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021CDB9498C0, 16 bytes long.
Data: < ¢”Û > 18 A2 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021CDB943C80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000021CDB949AA0, 16 bytes long.
Data: <ð¡”Û > F0 A1 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021CDB94A1F0, 992 bytes long.
Data: < š”Û <”Û > A0 9A 94 DB 1C 02 00 00 80 3C 94 DB 1C 02 00 00
{97} normal block at 0x0000021CDB943F20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000021CDB93E680, 16 bytes long.
Data: <ðQ”Û > F0 51 94 DB 1C 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000021CDB9451F0, 40 bytes long.
Data: < æ“Û ?”Û > 80 E6 93 DB 1C 02 00 00 20 3F 94 DB 1C 02 00 00
{74} normal block at 0x0000021CDB93EA90, 16 bytes long.
Data: < ê(c÷ > 80 EA 28 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000021CDB93E810, 16 bytes long.
Data: <@é(c÷ > 40 E9 28 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000021CDB93EA40, 16 bytes long.
Data: <øW%c÷ > F8 57 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021CDB93EE00, 16 bytes long.
Data: <ØW%c÷ > D8 57 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021CDB93E360, 16 bytes long.
Data: <P %c÷ > 50 04 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021CDB93E090, 16 bytes long.
Data: <0 %c÷ > 30 04 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021CDB93ED60, 16 bytes long.
Data: <à %c÷ > E0 02 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021CDB93EBD0, 16 bytes long.
Data: < %c÷ > 10 04 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021CDB93E220, 16 bytes long.
Data: <p %c÷ > 70 04 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021CDB93E7C0, 16 bytes long.
Data: < À#c÷ > 18 C0 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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