Task 38624497
| Name | p38_2_A25_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND8922_1 |
| Workunit | 31568899 |
| Created | 23 Apr 2026, 2:17:48 UTC |
| Sent | 23 Apr 2026, 2:17:51 UTC |
| Report deadline | 28 Apr 2026, 2:17:51 UTC |
| Received | 23 Apr 2026, 7:12:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 506550 |
| Run time | 4 hours 42 min 50 sec |
| CPU time | 4 hours 42 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,073.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 716.10 MB |
| Peak swap size | 13.17 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:31:55 (26452): wrapper (7.9.26016): starting
19:31:55 (26452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
19:31:57 (26452): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:31:57 (26452): 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
00:12:20 (26452): C:/Windows/system32/cmd.exe exited; CPU time 16970.531250
00:12:20 (26452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 220409393 bytes.
Dumping objects ->
{3835320} normal block at 0x00000241EBB28050, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x00000241EBB28DE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x00000241EBB28C90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x00000241E9D5A8F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x00000241E9D5A880, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x00000241EBA9D860, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x00000241EBAFB8D0, 155 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) : {3835231} normal block at 0x00000241E9D51330, 8 bytes long.
Data: < †ëA > 00 00 86 EB 41 02 00 00
{3834583} normal block at 0x00000241EBAFB0F0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x00000241E9D510B0, 8 bytes long.
Data: <@š¯ëA > 40 9A AF EB 41 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000241E9D40560, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000241E9D42820, 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 0x00000241E9D5BD60, 16 bytes long.
Data: <¨FÕéA > A8 46 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000241E9D5B860, 16 bytes long.
Data: < FÕéA > 80 46 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000241E9D53240, 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 0x00000241E9D5B180, 16 bytes long.
Data: <XFÕéA > 58 46 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000241E9D5B720, 16 bytes long.
Data: <0FÕéA > 30 46 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000241E9D5BD10, 16 bytes long.
Data: < FÕéA > 08 46 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000241E9D5B220, 16 bytes long.
Data: <àEÕéA > E0 45 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000241E9D5AC00, 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 0x00000241E9D5B130, 16 bytes long.
Data: <Ø!ÔéA > D8 21 D4 E9 41 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000241E9D53A80, 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 0x00000241E9D5B680, 16 bytes long.
Data: <°!ÔéA > B0 21 D4 E9 41 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000241E9D5B9F0, 16 bytes long.
Data: < !ÔéA > 88 21 D4 E9 41 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000241E9D5B4A0, 16 bytes long.
Data: <`!ÔéA > 60 21 D4 E9 41 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000241E9D5BCC0, 16 bytes long.
Data: <8!ÔéA > 38 21 D4 E9 41 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000241E9D5B9A0, 16 bytes long.
Data: < !ÔéA > 10 21 D4 E9 41 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000241E9D5B3B0, 16 bytes long.
Data: <è ÔéA > E8 20 D4 E9 41 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000241E9D53480, 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 0x00000241E9D5BA40, 16 bytes long.
Data: <À ÔéA > C0 20 D4 E9 41 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000241E9D420C0, 320 bytes long.
Data: <@ºÕéA 4ÕéA > 40 BA D5 E9 41 02 00 00 80 34 D5 E9 41 02 00 00
{275} normal block at 0x00000241E9D5BC20, 16 bytes long.
Data: <ÀEÕéA > C0 45 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000241E9D5B040, 16 bytes long.
Data: < EÕéA > 98 45 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000241E9D53AE0, 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 0x00000241E9D5BDB0, 16 bytes long.
Data: <pEÕéA > 70 45 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000241E9D53000, 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 0x00000241E9D5B900, 16 bytes long.
Data: <¸DÕéA > B8 44 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000241E9D5B450, 16 bytes long.
Data: < DÕéA > 90 44 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000241E9D5AE60, 16 bytes long.
Data: <hDÕéA > 68 44 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000241E9D5B810, 16 bytes long.
Data: <@DÕéA > 40 44 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000241E9D5B590, 16 bytes long.
Data: < DÕéA > 18 44 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000241E9D5B2C0, 16 bytes long.
Data: <ðCÕéA > F0 43 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000241E9D5B400, 16 bytes long.
Data: <@ªÕéA > 40 AA D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000241E9D5AA40, 40 bytes long.
Data: < ´ÕéA `Ø©ëA > 00 B4 D5 E9 41 02 00 00 60 D8 A9 EB 41 02 00 00
{261} normal block at 0x00000241E9D5B540, 16 bytes long.
Data: <ÐCÕéA > D0 43 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000241E9D5B4F0, 16 bytes long.
Data: <¨CÕéA > A8 43 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000241E9D53CC0, 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 0x00000241E9D5BBD0, 16 bytes long.
Data: < CÕéA > 80 43 D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000241E9D54380, 992 bytes long.
Data: <лÕéA À<ÕéA > D0 BB D5 E9 41 02 00 00 C0 3C D5 E9 41 02 00 00
{93} normal block at 0x00000241E9D53E40, 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 0x00000241E9D518D0, 16 bytes long.
Data: <p¬ÕéA > 70 AC D5 E9 41 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000241E9D5AC70, 40 bytes long.
Data: <Ð ÕéA @>ÕéA > D0 18 D5 E9 41 02 00 00 40 3E D5 E9 41 02 00 00
{70} normal block at 0x00000241E9D51510, 16 bytes long.
Data: < êã‡÷ > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000241E9D51AB0, 16 bytes long.
Data: <@éã‡÷ > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000241E9D51920, 16 bytes long.
Data: <øWà‡÷ > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000241E9D51420, 16 bytes long.
Data: <ØWà‡÷ > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000241E9D512E0, 16 bytes long.
Data: <P à‡÷ > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000241E9D51060, 16 bytes long.
Data: <0 à‡÷ > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000241E9D51010, 16 bytes long.
Data: <à à‡÷ > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000241E9D51830, 16 bytes long.
Data: < à‡÷ > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000241E9D50FC0, 16 bytes long.
Data: <p à‡÷ > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000241E9D51B50, 16 bytes long.
Data: < ÀÞ‡÷ > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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