Task 38638291
| Name | tnks2_A25_A24_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND1922_0 |
| Workunit | 31586116 |
| Created | 30 Apr 2026, 4:07:15 UTC |
| Sent | 30 Apr 2026, 4:07:19 UTC |
| Report deadline | 5 May 2026, 4:07:19 UTC |
| Received | 30 Apr 2026, 21:01:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641718 |
| Run time | 5 hours 44 min 8 sec |
| CPU time | 5 hours 22 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,256.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 494.34 MB |
| Peak swap size | 2.06 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:16:20 (2688): wrapper (7.9.26016): starting
09:16:20 (2688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A24_0.pdb
QB_A25_A24_0.xml
QB_A25_A24.inpcrd
QB_A25_A24_input.yaml
QB_A25_A24.pdb
QB_A25_A24.prmtop
QB_A25_A24_sys.xml
run.bat
run.sh
09:16:23 (2688): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:16:23 (2688): 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\2\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\2\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
14:58:38 (2688): C:/Windows/system32/cmd.exe exited; CPU time 19350.375000
14:58:38 (2688): 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: 224748045 bytes.
Dumping objects ->
{3835451} normal block at 0x000001F581D4A290, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835440} normal block at 0x000001F581D4A4A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835429} normal block at 0x000001F581D49630, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835418} normal block at 0x000001F581D4A080, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835407} normal block at 0x000001F581D49C60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835376} normal block at 0x000001F583CF9EE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835365} normal block at 0x000001F581D37090, 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) : {3835362} normal block at 0x000001F581D41FB0, 8 bytes long.
Data: < ö õ > 00 00 F6 81 F5 01 00 00
{3834647} normal block at 0x000001F581D33650, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001F581D40630, 8 bytes long.
Data: < äЃõ > 90 E4 D0 83 F5 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F581D39D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F581D23A10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001F581D4DCA0, 16 bytes long.
Data: <Ø›Ó õ > D8 9B D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F581D4D940, 16 bytes long.
Data: <°›Ó õ > B0 9B D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F581D328C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001F581D4D5E0, 16 bytes long.
Data: < ›Ó õ > 88 9B D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F581D4C7D0, 16 bytes long.
Data: <`›Ó õ > 60 9B D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F581D4D550, 16 bytes long.
Data: <8›Ó õ > 38 9B D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F581D4D040, 16 bytes long.
Data: < ›Ó õ > 10 9B D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F581D49A50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001F581D4E240, 16 bytes long.
Data: < ËÓ õ > 08 CB D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F581D323C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001F581D4C740, 16 bytes long.
Data: <àÊÓ õ > E0 CA D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F581D4E5A0, 16 bytes long.
Data: <¸ÊÓ õ > B8 CA D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F581D4D4C0, 16 bytes long.
Data: < ÊÓ õ > 90 CA D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F581D4DC10, 16 bytes long.
Data: <hÊÓ õ > 68 CA D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F581D4CFB0, 16 bytes long.
Data: <@ÊÓ õ > 40 CA D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F581D4CE90, 16 bytes long.
Data: < ÊÓ õ > 18 CA D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F581D32320, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001F581D4D9D0, 16 bytes long.
Data: <ðÉÓ õ > F0 C9 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F581D3C9F0, 320 bytes long.
Data: <ÐÙÔ õ #Ó õ > D0 D9 D4 81 F5 01 00 00 20 23 D3 81 F5 01 00 00
{269} normal block at 0x000001F581D4E1B0, 16 bytes long.
Data: <ðšÓ õ > F0 9A D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F581D4E090, 16 bytes long.
Data: <ÈšÓ õ > C8 9A D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F581D32820, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001F581D4DB80, 16 bytes long.
Data: < šÓ õ > A0 9A D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F581D330E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001F581D4CD70, 16 bytes long.
Data: <è Ó õ > E8 99 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F581D4DAF0, 16 bytes long.
Data: <À Ó õ > C0 99 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F581D4CF20, 16 bytes long.
Data: < Ó õ > 98 99 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F581D4DA60, 16 bytes long.
Data: <p Ó õ > 70 99 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F581D4D8B0, 16 bytes long.
Data: <H Ó õ > 48 99 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F581D4E630, 16 bytes long.
Data: < Ó õ > 20 99 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F581D4CE00, 16 bytes long.
Data: < /Ó õ > A0 2F D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F581D32FA0, 40 bytes long.
Data: < ÎÔ õ àžÏƒõ > 00 CE D4 81 F5 01 00 00 E0 9E CF 83 F5 01 00 00
{255} normal block at 0x000001F581D4E510, 16 bytes long.
Data: < Ó õ > 00 99 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F581D4CCE0, 16 bytes long.
Data: <Ø Ó õ > D8 98 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F581D321E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001F581D4CAA0, 16 bytes long.
Data: <° Ó õ > B0 98 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001F581D398B0, 992 bytes long.
Data: < ÊÔ õ à!Ó õ > A0 CA D4 81 F5 01 00 00 E0 21 D3 81 F5 01 00 00
{87} normal block at 0x000001F581D32DC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001F581D35EC0, 16 bytes long.
Data: <@&Ó õ > 40 26 D3 81 F5 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001F581D32640, 40 bytes long.
Data: <À^Ó õ À-Ó õ > C0 5E D3 81 F5 01 00 00 C0 2D D3 81 F5 01 00 00
{64} normal block at 0x000001F581D36730, 16 bytes long.
Data: < ê ö > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F581D36580, 16 bytes long.
Data: <@é ö > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F581D35FE0, 16 bytes long.
Data: <øWŠ ö > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F581D35DA0, 16 bytes long.
Data: <ØWŠ ö > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F581D35D10, 16 bytes long.
Data: <P Š ö > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F581D364F0, 16 bytes long.
Data: <0 Š ö > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F581D35C80, 16 bytes long.
Data: <à Š ö > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F581D35B60, 16 bytes long.
Data: < Š ö > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F581D35890, 16 bytes long.
Data: <p Š ö > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001F581D35AD0, 16 bytes long.
Data: < À ö > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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