Task 38604739
| Name | p38_A13_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND9669_0 |
| Workunit | 31558823 |
| Created | 12 Apr 2026, 19:54:07 UTC |
| Sent | 12 Apr 2026, 19:54:12 UTC |
| Report deadline | 17 Apr 2026, 19:54:12 UTC |
| Received | 13 Apr 2026, 20:04:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651947 |
| Run time | 22 hours 7 min 53 sec |
| CPU time | 20 hours 16 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,240.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 641.70 MB |
| Peak swap size | 6.67 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:12:51 (12048): wrapper (7.9.26016): starting
16:12:51 (12048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
16:12:55 (12048): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:12:55 (12048): 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\9\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\9\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835114} normal block at 0x000001FDCC69BB60, 8 bytes long.
Data: < f > 00 00 66 CC FD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833938} normal block at 0x000001FDCE394CE0, 1080 bytes long.
Data: < > 0C 12 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000001FDCC6895F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:52:13 (2680): wrapper (7.9.26016): starting
04:52:13 (2680): 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\9\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
16:04:10 (2680): C:/Windows/system32/cmd.exe exited; CPU time 36889.750000
16:04:10 (2680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 498569238 bytes.
Dumping objects ->
{1559} normal block at 0x0000022BF457B8C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x0000022BF457B930, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x0000022BF457B690, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1526} normal block at 0x0000022BF457BCB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x0000022BF457BAF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1484} normal block at 0x0000022BF4577DA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1473} normal block at 0x0000022BF4577CF0, 102 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) : {1470} normal block at 0x0000022BF4576C50, 8 bytes long.
Data: < R + > 00 00 52 F4 2B 02 00 00
{873} normal block at 0x0000022BF45660C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{295} normal block at 0x0000022BF45775B0, 8 bytes long.
Data: < +X + > 00 2B 58 F4 2B 02 00 00
{286} normal block at 0x0000022BF4565AA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{285} normal block at 0x0000022BF4576C00, 16 bytes long.
Data: <h"X + > 68 22 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022BF4576BB0, 16 bytes long.
Data: <@"X + > 40 22 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022BF457CF40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{282} normal block at 0x0000022BF4576B10, 16 bytes long.
Data: < "X + > 18 22 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022BF4576AC0, 16 bytes long.
Data: < !X + > F0 21 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022BF4577650, 16 bytes long.
Data: < !X + > C8 21 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022BF45776A0, 16 bytes long.
Data: < !X + > A0 21 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022BF457BB60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{277} normal block at 0x0000022BF4577380, 16 bytes long.
Data: <8ZV + > 38 5A 56 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022BF457CC40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{275} normal block at 0x0000022BF4577600, 16 bytes long.
Data: < ZV + > 10 5A 56 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022BF4577290, 16 bytes long.
Data: < YV + > E8 59 56 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022BF45771A0, 16 bytes long.
Data: < YV + > C0 59 56 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022BF4576A70, 16 bytes long.
Data: < YV + > 98 59 56 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022BF457F1F0, 16 bytes long.
Data: <pYV + > 70 59 56 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022BF457F100, 16 bytes long.
Data: <HYV + > 48 59 56 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022BF457D420, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{267} normal block at 0x0000022BF457F060, 16 bytes long.
Data: < YV + > 20 59 56 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022BF4565920, 320 bytes long.
Data: <` W + W + > 60 F0 57 F4 2B 02 00 00 20 D4 57 F4 2B 02 00 00
{265} normal block at 0x0000022BF457F0B0, 16 bytes long.
Data: < !X + > 80 21 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022BF457F330, 16 bytes long.
Data: <X!X + > 58 21 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022BF457CFA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{262} normal block at 0x0000022BF457F1A0, 16 bytes long.
Data: <0!X + > 30 21 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022BF457D3C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{260} normal block at 0x0000022BF457F150, 16 bytes long.
Data: <x X + > 78 20 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022BF457F010, 16 bytes long.
Data: <P X + > 50 20 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022BF457EFC0, 16 bytes long.
Data: <( X + > 28 20 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022BF457EF70, 16 bytes long.
Data: < X + > 00 20 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022BF457EF20, 16 bytes long.
Data: < X + > D8 1F 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022BF457EE80, 16 bytes long.
Data: < X + > B0 1F 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022BF457F2E0, 16 bytes long.
Data: < W + > D0 BB 57 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000022BF457BBD0, 40 bytes long.
Data: < W + }W + > E0 F2 57 F4 2B 02 00 00 A0 7D 57 F4 2B 02 00 00
{251} normal block at 0x0000022BF457F240, 16 bytes long.
Data: < X + > 90 1F 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000022BF457EE30, 16 bytes long.
Data: <h X + > 68 1F 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000022BF457D480, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{248} normal block at 0x0000022BF457F3D0, 16 bytes long.
Data: <@ X + > 40 1F 58 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x0000022BF4581F40, 992 bytes long.
Data: < W + W + > D0 F3 57 F4 2B 02 00 00 80 D4 57 F4 2B 02 00 00
{83} normal block at 0x0000022BF457CE80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{82} normal block at 0x0000022BF4576ED0, 16 bytes long.
Data: < W + > 80 BA 57 F4 2B 02 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000022BF457BA80, 40 bytes long.
Data: < nW + W + > D0 6E 57 F4 2B 02 00 00 80 CE 57 F4 2B 02 00 00
{60} normal block at 0x0000022BF4576F20, 16 bytes long.
Data: < > 80 EA D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022BF4576FC0, 16 bytes long.
Data: <@ > 40 E9 D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022BF4576F70, 16 bytes long.
Data: < W > F8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022BF45776F0, 16 bytes long.
Data: < W > D8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022BF4577420, 16 bytes long.
Data: <P > 50 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000022BF4576E80, 16 bytes long.
Data: <0 > 30 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000022BF4577100, 16 bytes long.
Data: < > E0 02 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000022BF4577330, 16 bytes long.
Data: < > 10 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x0000022BF45769D0, 16 bytes long.
Data: <p > 70 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x0000022BF4576E30, 16 bytes long.
Data: < > 18 C0 D1 96 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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