Task 38608519
| Name | tnks2_A04_A09_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND1292_3 |
| Workunit | 31561789 |
| Created | 14 Apr 2026, 16:44:58 UTC |
| Sent | 14 Apr 2026, 16:45:01 UTC |
| Report deadline | 19 Apr 2026, 16:45:01 UTC |
| Received | 14 Apr 2026, 21:48:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651551 |
| Run time | 4 hours 58 min 26 sec |
| CPU time | 4 hours 45 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,126.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 526.95 MB |
| Peak swap size | 3.52 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:50:42 (14572): wrapper (7.9.26016): starting
18:50:42 (14572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A09_0.pdb
QB_A04_A09_0.xml
QB_A04_A09.inpcrd
QB_A04_A09_input.yaml
QB_A04_A09.pdb
QB_A04_A09.prmtop
QB_A04_A09_sys.xml
run.bat
run.sh
18:50:43 (14572): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:50:43 (14572): 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\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 'C:\ProgramData\BOINC\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
23:48:30 (14572): C:/Windows/system32/cmd.exe exited; CPU time 17123.984375
23:48:30 (14572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 233682767 bytes.
Dumping objects ->
{3835222} normal block at 0x000001D2E3A26110, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001D2E3A26730, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x000001D2E3A267A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835189} normal block at 0x000001D2E3A25D90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x000001D2E1E40450, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835147} normal block at 0x000001D2E39CB8D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x000001D2E38DCD30, 140 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) : {3835133} normal block at 0x000001D2E1E3DA60, 8 bytes long.
Data: < âÒ > 00 00 14 E2 D2 01 00 00
{3834537} normal block at 0x000001D2E38DD2E0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001D2E1E3D240, 8 bytes long.
Data: <ÀÖâáÒ > C0 D6 E2 E1 D2 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D2E1E31CF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D2E1E2F3B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001D2E1E47290, 16 bytes long.
Data: <èƒäáÒ > E8 83 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D2E1E47740, 16 bytes long.
Data: <ÀƒäáÒ > C0 83 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D2E1E40F10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001D2E1E474C0, 16 bytes long.
Data: < ƒäáÒ > 98 83 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D2E1E478D0, 16 bytes long.
Data: <pƒäáÒ > 70 83 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D2E1E47240, 16 bytes long.
Data: <HƒäáÒ > 48 83 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D2E1E47DD0, 16 bytes long.
Data: < ƒäáÒ > 20 83 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D2E1E40530, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001D2E1E47F10, 16 bytes long.
Data: <8 ãáÒ > 38 14 E3 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D2E1E40B50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001D2E1E47AB0, 16 bytes long.
Data: < ãáÒ > 10 14 E3 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D2E1E47EC0, 16 bytes long.
Data: <è ãáÒ > E8 13 E3 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D2E1E472E0, 16 bytes long.
Data: <À ãáÒ > C0 13 E3 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D2E1E48050, 16 bytes long.
Data: < ãáÒ > 98 13 E3 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D2E1E47D30, 16 bytes long.
Data: <p ãáÒ > 70 13 E3 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D2E1E47FB0, 16 bytes long.
Data: <H ãáÒ > 48 13 E3 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D2E1E411B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001D2E1E47420, 16 bytes long.
Data: < ãáÒ > 20 13 E3 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D2E1E31320, 320 bytes long.
Data: < täáÒ ° äáÒ > 20 74 E4 E1 D2 01 00 00 B0 11 E4 E1 D2 01 00 00
{273} normal block at 0x000001D2E1E471F0, 16 bytes long.
Data: < ƒäáÒ > 00 83 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D2E1E47A10, 16 bytes long.
Data: <Ø‚äáÒ > D8 82 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D2E1E41750, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001D2E1E47830, 16 bytes long.
Data: <°‚äáÒ > B0 82 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D2E1E40BB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001D2E1E476F0, 16 bytes long.
Data: <ø äáÒ > F8 81 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D2E1E47A60, 16 bytes long.
Data: <Ð äáÒ > D0 81 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D2E1E476A0, 16 bytes long.
Data: <¨ äáÒ > A8 81 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D2E1E47330, 16 bytes long.
Data: < äáÒ > 80 81 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D2E1E47790, 16 bytes long.
Data: <X äáÒ > 58 81 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D2E1E477E0, 16 bytes long.
Data: <0 äáÒ > 30 81 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D2E1E47D80, 16 bytes long.
Data: <` äáÒ > 60 07 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D2E1E40760, 40 bytes long.
Data: < }äáÒ Ð¸œãÒ > 80 7D E4 E1 D2 01 00 00 D0 B8 9C E3 D2 01 00 00
{259} normal block at 0x000001D2E1E47F60, 16 bytes long.
Data: < äáÒ > 10 81 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D2E1E47600, 16 bytes long.
Data: <è äáÒ > E8 80 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D2E1E41810, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001D2E1E47470, 16 bytes long.
Data: <À äáÒ > C0 80 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D2E1E480C0, 992 bytes long.
Data: <ptäáÒ äáÒ > 70 74 E4 E1 D2 01 00 00 10 18 E4 E1 D2 01 00 00
{91} normal block at 0x000001D2E1E41450, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001D2E1E3DA10, 16 bytes long.
Data: <ð äáÒ > F0 06 E4 E1 D2 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001D2E1E406F0, 40 bytes long.
Data: < ÚãáÒ P äáÒ > 10 DA E3 E1 D2 01 00 00 50 14 E4 E1 D2 01 00 00
{68} normal block at 0x000001D2E1E3D7E0, 16 bytes long.
Data: < ê Öö > 80 EA 01 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D2E1E3D2E0, 16 bytes long.
Data: <@é Öö > 40 E9 01 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D2E1E3D9C0, 16 bytes long.
Data: <øWþÕö > F8 57 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D2E1E3D8D0, 16 bytes long.
Data: <ØWþÕö > D8 57 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D2E1E3DDD0, 16 bytes long.
Data: <P þÕö > 50 04 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D2E1E3D600, 16 bytes long.
Data: <0 þÕö > 30 04 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D2E1E3DBA0, 16 bytes long.
Data: <à þÕö > E0 02 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D2E1E3CF20, 16 bytes long.
Data: < þÕö > 10 04 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D2E1E3DE20, 16 bytes long.
Data: <p þÕö > 70 04 FE D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D2E1E3D920, 16 bytes long.
Data: < ÀüÕö > 18 C0 FC D5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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