Task 38618954
| Name | p38_2_A34_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND7064_1 |
| Workunit | 31570365 |
| Created | 18 Apr 2026, 17:19:24 UTC |
| Sent | 18 Apr 2026, 17:19:29 UTC |
| Report deadline | 23 Apr 2026, 17:19:29 UTC |
| Received | 18 Apr 2026, 20:58:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643529 |
| Run time | 3 hours 38 min 16 sec |
| CPU time | 3 hours 18 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,980.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 648.90 MB |
| Peak swap size | 3.95 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:21:40 (23576): wrapper (7.9.26016): starting
19:21:40 (23576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A33_0.pdb
QB_A34_A33_0.xml
QB_A34_A33.inpcrd
QB_A34_A33_input.yaml
QB_A34_A33.pdb
QB_A34_A33.prmtop
QB_A34_A33_sys.xml
run.bat
run.sh
19:21:41 (23576): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:21:41 (23576): 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 'E:\BoincDir\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 'E:\BoincDir\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.
tar: run.log: file changed as we read it
22:58:43 (23576): C:/Windows/system32/cmd.exe exited; CPU time 11913.281250
22:58:43 (23576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 234933839 bytes.
Dumping objects ->
{3835525} normal block at 0x000002C0CBACCDC0, 48 bytes long.
Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
{3835514} normal block at 0x000002C0CBB5FB90, 32 bytes long.
Data: <HOME=E:\BoincDir> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
{3835503} normal block at 0x000002C0CBB605B0, 32 bytes long.
Data: <TMP=E:\BoincDir\> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 5C
{3835492} normal block at 0x000002C0CBB5FD70, 32 bytes long.
Data: <TEMP=E:\BoincDir> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
{3835481} normal block at 0x000002C0CBB60310, 32 bytes long.
Data: <TMPDIR=E:\BoincD> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 44
{3835450} normal block at 0x000002C0C9E548B0, 48 bytes long.
Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72
..\api\boinc_api.cpp(309) : {3835437} normal block at 0x000002C0C9E4D420, 8 bytes long.
Data: < &ÊÀ > 00 00 26 CA C0 02 00 00
{3833959} normal block at 0x000002C0C9E4D330, 8 bytes long.
Data: <À6·ËÀ > C0 36 B7 CB C0 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C0C9E40DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002C0C9E41940, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002C0C9E55E80, 16 bytes long.
Data: <ÈfåÉÀ > C8 66 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002C0C9E55520, 16 bytes long.
Data: < fåÉÀ > A0 66 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C0C9E51030, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002C0C9E55C00, 16 bytes long.
Data: <xfåÉÀ > 78 66 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C0C9E556B0, 16 bytes long.
Data: <PfåÉÀ > 50 66 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C0C9E55E30, 16 bytes long.
Data: <(fåÉÀ > 28 66 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C0C9E55FC0, 16 bytes long.
Data: < fåÉÀ > 00 66 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C0C9E54A00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002C0C9E55660, 16 bytes long.
Data: <H äÉÀ > 48 06 E4 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C0C9E510F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002C0C9E554D0, 16 bytes long.
Data: < äÉÀ > 20 06 E4 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C0C9E55610, 16 bytes long.
Data: <ø äÉÀ > F8 05 E4 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C0C9E55700, 16 bytes long.
Data: <Ð äÉÀ > D0 05 E4 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C0C9E55A20, 16 bytes long.
Data: <¨ äÉÀ > A8 05 E4 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C0C9E55D90, 16 bytes long.
Data: < äÉÀ > 80 05 E4 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C0C9E55F20, 16 bytes long.
Data: <X äÉÀ > 58 05 E4 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C0C9E511B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002C0C9E558E0, 16 bytes long.
Data: <0 äÉÀ > 30 05 E4 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C0C9E40530, 320 bytes long.
Data: <àXåÉÀ ° åÉÀ > E0 58 E5 C9 C0 02 00 00 B0 11 E5 C9 C0 02 00 00
{275} normal block at 0x000002C0C9E55890, 16 bytes long.
Data: <àeåÉÀ > E0 65 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002C0C9E561A0, 16 bytes long.
Data: <¸eåÉÀ > B8 65 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C0C9E50FD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002C0C9E55480, 16 bytes long.
Data: < eåÉÀ > 90 65 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C0C9E50C70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002C0C9E56150, 16 bytes long.
Data: <ØdåÉÀ > D8 64 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C0C9E553E0, 16 bytes long.
Data: <°dåÉÀ > B0 64 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C0C9E559D0, 16 bytes long.
Data: < dåÉÀ > 88 64 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C0C9E55BB0, 16 bytes long.
Data: <`dåÉÀ > 60 64 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C0C9E56100, 16 bytes long.
Data: <8dåÉÀ > 38 64 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C0C9E56060, 16 bytes long.
Data: < dåÉÀ > 10 64 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C0C9E560B0, 16 bytes long.
Data: < IåÉÀ > 90 49 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C0C9E54990, 40 bytes long.
Data: <°`åÉÀ °HåÉÀ > B0 60 E5 C9 C0 02 00 00 B0 48 E5 C9 C0 02 00 00
{261} normal block at 0x000002C0C9E55F70, 16 bytes long.
Data: <ðcåÉÀ > F0 63 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002C0C9E562E0, 16 bytes long.
Data: <ÈcåÉÀ > C8 63 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C0C9E50E50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002C0C9E56290, 16 bytes long.
Data: < cåÉÀ > A0 63 E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002C0C9E563A0, 992 bytes long.
Data: < båÉÀ P åÉÀ > 90 62 E5 C9 C0 02 00 00 50 0E E5 C9 C0 02 00 00
{93} normal block at 0x000002C0C9E51570, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002C0C9E4D830, 16 bytes long.
Data: <PKåÉÀ > 50 4B E5 C9 C0 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002C0C9E54B50, 40 bytes long.
Data: <0ØäÉÀ p åÉÀ > 30 D8 E4 C9 C0 02 00 00 70 15 E5 C9 C0 02 00 00
{70} normal block at 0x000002C0C9E4CF70, 16 bytes long.
Data: < ê Œö > 80 EA 1B 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C0C9E4D790, 16 bytes long.
Data: <@é Œö > 40 E9 1B 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C0C9E4D2E0, 16 bytes long.
Data: <øW Œö > F8 57 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C0C9E4D6F0, 16 bytes long.
Data: <ØW Œö > D8 57 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C0C9E4D290, 16 bytes long.
Data: <P Κ > 50 04 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C0C9E4D3D0, 16 bytes long.
Data: <0 Κ > 30 04 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C0C9E4D510, 16 bytes long.
Data: <à Œö > E0 02 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C0C9E4CF20, 16 bytes long.
Data: < Κ > 10 04 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C0C9E4DBF0, 16 bytes long.
Data: <p Κ > 70 04 18 8C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C0C9E4DE70, 16 bytes long.
Data: < À Œö > 18 C0 16 8C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra