Task 38640638
| Name | cdk8_A14_A15_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND6290_0 |
| Workunit | 31587962 |
| Created | 1 May 2026, 18:26:05 UTC |
| Sent | 1 May 2026, 18:26:21 UTC |
| Report deadline | 6 May 2026, 18:26:21 UTC |
| Received | 2 May 2026, 3:05:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 5 hours 57 min 37 sec |
| CPU time | 5 hours 57 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,986.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 983.75 MB |
| Peak swap size | 10.29 GB |
| Peak disk usage | 3.26 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:14:08 (5080): wrapper (7.9.26016): starting
23:14:08 (5080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A15_0.pdb
QB_A14_A15_0.xml
QB_A14_A15.inpcrd
QB_A14_A15_input.yaml
QB_A14_A15.pdb
QB_A14_A15.prmtop
QB_A14_A15_sys.xml
run.bat
run.sh
23:14:09 (5080): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:14:09 (5080): 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\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 'C:\ProgramData\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.
tar: run.log: file changed as we read it
05:05:02 (5080): C:/Windows/system32/cmd.exe exited; CPU time 21457.859375
05:05:02 (5080): 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: 332064835 bytes.
Dumping objects ->
{3835531} normal block at 0x000001C9D30AB590, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835520} normal block at 0x000001C9D30AAAA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835509} normal block at 0x000001C9D30AB360, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835498} normal block at 0x000001C9D30AB520, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835487} normal block at 0x000001C9D30AAA30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835456} normal block at 0x000001C9D4DEB9D0, 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) : {3835443} normal block at 0x000001C9D307D480, 8 bytes long.
Data: < QÓÉ > 00 00 51 D3 C9 01 00 00
{3833967} normal block at 0x000001C9D307DDE0, 8 bytes long.
Data: <Ð× ÓÉ > D0 D7 06 D3 C9 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C9D3070A50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C9D3071AD0, 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 0x000001C9D3087CD0, 16 bytes long.
Data: <¨† ÓÉ > A8 86 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C9D3087460, 16 bytes long.
Data: < † ÓÉ > 80 86 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C9D3080FF0, 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 0x000001C9D3087C80, 16 bytes long.
Data: <X† ÓÉ > 58 86 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C9D3087690, 16 bytes long.
Data: <0† ÓÉ > 30 86 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C9D3088270, 16 bytes long.
Data: < † ÓÉ > 08 86 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C9D3087910, 16 bytes long.
Data: <à… ÓÉ > E0 85 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C9D307F750, 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 0x000001C9D3087410, 16 bytes long.
Data: <øò ÓÉ > F8 F2 06 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C9D30817D0, 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 0x000001C9D3087D20, 16 bytes long.
Data: <Ðò ÓÉ > D0 F2 06 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C9D3087C30, 16 bytes long.
Data: <¨ò ÓÉ > A8 F2 06 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C9D3087EB0, 16 bytes long.
Data: < ò ÓÉ > 80 F2 06 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C9D30878C0, 16 bytes long.
Data: <Xò ÓÉ > 58 F2 06 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C9D30876E0, 16 bytes long.
Data: <0ò ÓÉ > 30 F2 06 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C9D3088220, 16 bytes long.
Data: < ò ÓÉ > 08 F2 06 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C9D3081170, 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 0x000001C9D3087DC0, 16 bytes long.
Data: <àñ ÓÉ > E0 F1 06 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C9D306F1E0, 320 bytes long.
Data: <À} ÓÉ p ÓÉ > C0 7D 08 D3 C9 01 00 00 70 11 08 D3 C9 01 00 00
{279} normal block at 0x000001C9D3087AA0, 16 bytes long.
Data: <À… ÓÉ > C0 85 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C9D3088130, 16 bytes long.
Data: < … ÓÉ > 98 85 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C9D3081110, 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 0x000001C9D3088180, 16 bytes long.
Data: <p… ÓÉ > 70 85 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C9D3081230, 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 0x000001C9D3087BE0, 16 bytes long.
Data: <¸„ ÓÉ > B8 84 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C9D3087E60, 16 bytes long.
Data: < „ ÓÉ > 90 84 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C9D3087FA0, 16 bytes long.
Data: <h„ ÓÉ > 68 84 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C9D3087B90, 16 bytes long.
Data: <@„ ÓÉ > 40 84 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C9D30875A0, 16 bytes long.
Data: < „ ÓÉ > 18 84 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C9D30881D0, 16 bytes long.
Data: <ðƒ ÓÉ > F0 83 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C9D3087B40, 16 bytes long.
Data: <`ó ÓÉ > 60 F3 07 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C9D307F360, 40 bytes long.
Data: <@{ ÓÉ Ð¹ÞÔÉ > 40 7B 08 D3 C9 01 00 00 D0 B9 DE D4 C9 01 00 00
{265} normal block at 0x000001C9D3087550, 16 bytes long.
Data: <Ѓ ÓÉ > D0 83 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C9D3087D70, 16 bytes long.
Data: <¨ƒ ÓÉ > A8 83 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C9D3081350, 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 0x000001C9D3087A50, 16 bytes long.
Data: < ƒ ÓÉ > 80 83 08 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C9D3088380, 992 bytes long.
Data: <Pz ÓÉ P ÓÉ > 50 7A 08 D3 C9 01 00 00 50 13 08 D3 C9 01 00 00
{97} normal block at 0x000001C9D3081590, 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 0x000001C9D307D430, 16 bytes long.
Data: <ðù ÓÉ > F0 F9 07 D3 C9 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001C9D307F9F0, 40 bytes long.
Data: <0Ô ÓÉ ÓÉ > 30 D4 07 D3 C9 01 00 00 90 15 08 D3 C9 01 00 00
{74} normal block at 0x000001C9D307DBB0, 16 bytes long.
Data: < ê¦òö > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C9D307D0C0, 16 bytes long.
Data: <@é¦òö > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C9D307DD90, 16 bytes long.
Data: <øW£òö > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C9D307D070, 16 bytes long.
Data: <ØW£òö > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C9D307DF70, 16 bytes long.
Data: <P £òö > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C9D307D3E0, 16 bytes long.
Data: <0 £òö > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C9D307D250, 16 bytes long.
Data: <à £òö > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C9D307D570, 16 bytes long.
Data: < £òö > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C9D307D980, 16 bytes long.
Data: <p £òö > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C9D307D7F0, 16 bytes long.
Data: < À¡òö > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra