Task 38639021
| Name | tnks2_A15_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-1-6-RND9852_0 |
| Workunit | 31586678 |
| Created | 30 Apr 2026, 13:37:02 UTC |
| Sent | 30 Apr 2026, 13:37:05 UTC |
| Report deadline | 5 May 2026, 13:37:05 UTC |
| Received | 1 May 2026, 4:00:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 2 hours 31 min 39 sec |
| CPU time | 2 hours 31 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 571.84 MB |
| Peak swap size | 12.78 GB |
| Peak disk usage | 3.50 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:29:56 (26804): wrapper (7.9.26016): starting
21:29:56 (26804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
21:29:57 (26804): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:29:57 (26804): 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\32\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\32\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
23:59:18 (26804): C:/Windows/system32/cmd.exe exited; CPU time 9099.328125
23:59:18 (26804): 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: 167820539 bytes.
Dumping objects ->
{3835195} normal block at 0x0000027023FB4320, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x0000027023FB42B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x0000027023FB4080, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x0000027023FB4240, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x0000027023FB4010, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x0000027026133520, 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) : {3835107} normal block at 0x0000027023FACDE0, 8 bytes long.
Data: < ä#p > 00 00 E4 23 70 02 00 00
{3833959} normal block at 0x0000027023FACA70, 8 bytes long.
Data: <  &p > A0 10 1C 26 70 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027023FA0320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027023FA76F0, 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 0x0000027023FB5200, 16 bytes long.
Data: <¸]û#p > B8 5D FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027023FB4C60, 16 bytes long.
Data: < ]û#p > 90 5D FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027023FB0690, 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 0x0000027023FB4C10, 16 bytes long.
Data: <h]û#p > 68 5D FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027023FB57A0, 16 bytes long.
Data: <@]û#p > 40 5D FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027023FB58E0, 16 bytes long.
Data: < ]û#p > 18 5D FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027023FB5070, 16 bytes long.
Data: <ð\û#p > F0 5C FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027023FB4470, 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 0x0000027023FB5750, 16 bytes long.
Data: <(ëù#p > 28 EB F9 23 70 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027023FB0AB0, 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 0x0000027023FB5430, 16 bytes long.
Data: < ëù#p > 00 EB F9 23 70 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027023FB59D0, 16 bytes long.
Data: <Øêù#p > D8 EA F9 23 70 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027023FB55C0, 16 bytes long.
Data: <°êù#p > B0 EA F9 23 70 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027023FB4B20, 16 bytes long.
Data: < êù#p > 88 EA F9 23 70 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027023FB4F80, 16 bytes long.
Data: <`êù#p > 60 EA F9 23 70 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027023FB51B0, 16 bytes long.
Data: <8êù#p > 38 EA F9 23 70 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027023FB0A50, 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 0x0000027023FB5A20, 16 bytes long.
Data: < êù#p > 10 EA F9 23 70 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027023F9EA10, 320 bytes long.
Data: < Zû#p P û#p > 20 5A FB 23 70 02 00 00 50 0A FB 23 70 02 00 00
{275} normal block at 0x0000027023FB50C0, 16 bytes long.
Data: <Ð\û#p > D0 5C FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027023FB4E40, 16 bytes long.
Data: <¨\û#p > A8 5C FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027023FB0570, 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 0x0000027023FB56B0, 16 bytes long.
Data: < \û#p > 80 5C FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027023FAFFD0, 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 0x0000027023FB5340, 16 bytes long.
Data: <È[û#p > C8 5B FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027023FB5520, 16 bytes long.
Data: < [û#p > A0 5B FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027023FB5570, 16 bytes long.
Data: <x[û#p > 78 5B FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027023FB4B70, 16 bytes long.
Data: <P[û#p > 50 5B FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027023FB5660, 16 bytes long.
Data: <([û#p > 28 5B FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027023FB5700, 16 bytes long.
Data: < [û#p > 00 5B FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027023FB5840, 16 bytes long.
Data: <ð@û#p > F0 40 FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027023FB40F0, 40 bytes long.
Data: <@Xû#p 5 &p > 40 58 FB 23 70 02 00 00 20 35 13 26 70 02 00 00
{261} normal block at 0x0000027023FB4BC0, 16 bytes long.
Data: <àZû#p > E0 5A FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027023FB5480, 16 bytes long.
Data: <¸Zû#p > B8 5A FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027023FB0210, 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 0x0000027023FB4D50, 16 bytes long.
Data: < Zû#p > 90 5A FB 23 70 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027023FB5A90, 992 bytes long.
Data: <PMû#p û#p > 50 4D FB 23 70 02 00 00 10 02 FB 23 70 02 00 00
{93} normal block at 0x0000027023FB0090, 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 0x0000027023FAD380, 16 bytes long.
Data: <àÀù#p > E0 C0 F9 23 70 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000027023F9C0E0, 40 bytes long.
Data: < Óú#p û#p > 80 D3 FA 23 70 02 00 00 90 00 FB 23 70 02 00 00
{70} normal block at 0x0000027023FACF20, 16 bytes long.
Data: < ê)î÷ > 80 EA 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027023FAD330, 16 bytes long.
Data: <@é)î÷ > 40 E9 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027023FACA20, 16 bytes long.
Data: <øW&î÷ > F8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027023FAD1A0, 16 bytes long.
Data: <ØW&î÷ > D8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027023FACED0, 16 bytes long.
Data: <P &î÷ > 50 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027023FAD150, 16 bytes long.
Data: <0 &î÷ > 30 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027023FACD90, 16 bytes long.
Data: <à &î÷ > E0 02 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027023FAC9D0, 16 bytes long.
Data: < &î÷ > 10 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027023FAD2E0, 16 bytes long.
Data: <p &î÷ > 70 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027023FACE80, 16 bytes long.
Data: < À$î÷ > 18 C0 24 EE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra