Task 38608584
| Name | tnks2_A23_A16_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND2739_1 |
| Workunit | 31561845 |
| Created | 14 Apr 2026, 17:04:16 UTC |
| Sent | 14 Apr 2026, 17:04:23 UTC |
| Report deadline | 19 Apr 2026, 17:04:23 UTC |
| Received | 15 Apr 2026, 2:36:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648094 |
| Run time | 5 hours 5 min 21 sec |
| CPU time | 4 hours 17 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 523.53 MB |
| Peak swap size | 12.70 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:17:40 (10408): wrapper (7.9.26016): starting
16:17:40 (10408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A16_0.pdb
QB_A23_A16_0.xml
QB_A23_A16.inpcrd
QB_A23_A16_input.yaml
QB_A23_A16.pdb
QB_A23_A16.prmtop
QB_A23_A16_sys.xml
run.bat
run.sh
16:17:41 (10408): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:17:41 (10408): 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
21:22:21 (10408): C:/Windows/system32/cmd.exe exited; CPU time 15438.453125
21:22:21 (10408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 219476359 bytes.
Dumping objects ->
{3835570} normal block at 0x000002C0C2845450, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x000002C0C28458B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x000002C0C2845840, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835537} normal block at 0x000002C0C28453E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835526} normal block at 0x000002C0C28456F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835495} normal block at 0x000002C0C44C57E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x000002C0C282E300, 235 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) : {3835481} normal block at 0x000002C0C283D660, 8 bytes long.
Data: < ÂÀ > 00 00 81 C2 C0 02 00 00
{3834705} normal block at 0x000002C0C282E490, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002C0C283D700, 8 bytes long.
Data: < 6„ÂÀ > 00 36 84 C2 C0 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002C0C2830D80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002C0C2831AB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002C0C28440C0, 16 bytes long.
Data: <¸Q„ÂÀ > B8 51 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C0C2844070, 16 bytes long.
Data: < Q„ÂÀ > 90 51 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002C0C2841280, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002C0C2843BC0, 16 bytes long.
Data: <hQ„ÂÀ > 68 51 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C0C2844A20, 16 bytes long.
Data: <@Q„ÂÀ > 40 51 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C0C2844980, 16 bytes long.
Data: < Q„ÂÀ > 18 51 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C0C2843B20, 16 bytes long.
Data: <ðP„ÂÀ > F0 50 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002C0C28454C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002C0C2844390, 16 bytes long.
Data: <èü‚ÂÀ > E8 FC 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002C0C2840620, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002C0C2844570, 16 bytes long.
Data: <Àü‚ÂÀ > C0 FC 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C0C28448E0, 16 bytes long.
Data: < ü‚ÂÀ > 98 FC 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C0C2844200, 16 bytes long.
Data: <pü‚ÂÀ > 70 FC 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C0C2844430, 16 bytes long.
Data: <Hü‚ÂÀ > 48 FC 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C0C2844020, 16 bytes long.
Data: < ü‚ÂÀ > 20 FC 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C0C2843F30, 16 bytes long.
Data: <øû‚ÂÀ > F8 FB 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002C0C2841100, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002C0C28449D0, 16 bytes long.
Data: <Ðû‚ÂÀ > D0 FB 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C0C282FBD0, 320 bytes long.
Data: <ÐI„ÂÀ „ÂÀ > D0 49 84 C2 C0 02 00 00 00 11 84 C2 C0 02 00 00
{274} normal block at 0x000002C0C2843C60, 16 bytes long.
Data: <ÐP„ÂÀ > D0 50 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C0C2844890, 16 bytes long.
Data: <¨P„ÂÀ > A8 50 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002C0C2840B00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002C0C2844840, 16 bytes long.
Data: < P„ÂÀ > 80 50 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002C0C2840C20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002C0C28447F0, 16 bytes long.
Data: <ÈO„ÂÀ > C8 4F 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C0C28446B0, 16 bytes long.
Data: < O„ÂÀ > A0 4F 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C0C2843C10, 16 bytes long.
Data: <xO„ÂÀ > 78 4F 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C0C28441B0, 16 bytes long.
Data: <PO„ÂÀ > 50 4F 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C0C28442A0, 16 bytes long.
Data: <(O„ÂÀ > 28 4F 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002C0C2844160, 16 bytes long.
Data: < O„ÂÀ > 00 4F 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C0C2843D50, 16 bytes long.
Data: <°Ý‚ÂÀ > B0 DD 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002C0C282DDB0, 40 bytes long.
Data: <P=„ÂÀ àWLÄÀ > 50 3D 84 C2 C0 02 00 00 E0 57 4C C4 C0 02 00 00
{260} normal block at 0x000002C0C2844610, 16 bytes long.
Data: <àN„ÂÀ > E0 4E 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C0C2843DF0, 16 bytes long.
Data: <¸N„ÂÀ > B8 4E 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002C0C2840AA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002C0C2843AD0, 16 bytes long.
Data: < N„ÂÀ > 90 4E 84 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002C0C2844E90, 992 bytes long.
Data: <Ð:„ÂÀ   „ÂÀ > D0 3A 84 C2 C0 02 00 00 A0 0A 84 C2 C0 02 00 00
{92} normal block at 0x000002C0C28412E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002C0C283DCA0, 16 bytes long.
Data: <ðÚ‚ÂÀ > F0 DA 82 C2 C0 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002C0C282DAF0, 40 bytes long.
Data: < ÜƒÂÀ à „ÂÀ > A0 DC 83 C2 C0 02 00 00 E0 12 84 C2 C0 02 00 00
{69} normal block at 0x000002C0C283CF80, 16 bytes long.
Data: < êJ¿ö > 80 EA 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C0C283D340, 16 bytes long.
Data: <@éJ¿ö > 40 E9 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C0C283D7A0, 16 bytes long.
Data: <øWG¿ö > F8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C0C283CFD0, 16 bytes long.
Data: <ØWG¿ö > D8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C0C283D6B0, 16 bytes long.
Data: <P G¿ö > 50 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C0C283DA20, 16 bytes long.
Data: <0 G¿ö > 30 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C0C283D4D0, 16 bytes long.
Data: <à G¿ö > E0 02 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C0C283D020, 16 bytes long.
Data: < G¿ö > 10 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C0C283D110, 16 bytes long.
Data: <p G¿ö > 70 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002C0C283D840, 16 bytes long.
Data: < ÀE¿ö > 18 C0 45 BF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra