Task 38615448
| Name | p38_2_A21_A33_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND9414_0 |
| Workunit | 31567749 |
| Created | 17 Apr 2026, 16:50:18 UTC |
| Sent | 17 Apr 2026, 17:22:11 UTC |
| Report deadline | 22 Apr 2026, 17:22:11 UTC |
| Received | 20 Apr 2026, 14:19:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 608298 |
| Run time | 4 hours 49 min 2 sec |
| CPU time | 4 hours 49 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,507.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 677.84 MB |
| Peak swap size | 9.88 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.10</core_client_version>
<![CDATA[
<stderr_txt>
11:54:59 (31344): wrapper (7.9.26016): starting
11:54:59 (31344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
run.bat
run.sh
11:55:03 (31344): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:55:03 (31344): 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.
12:39:17 (17884): wrapper (7.9.26016): starting
12:39:17 (17884): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\1\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:18:27 (17884): C:/Windows/system32/cmd.exe exited; CPU time 17342.796875
17:18:27 (17884): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 247095496 bytes.
Dumping objects ->
{1935} normal block at 0x000001B931EF84B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1924} normal block at 0x000001B931EF8440, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1913} normal block at 0x000001B931EF8830, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1902} normal block at 0x000001B931EF83D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1891} normal block at 0x000001B931EF8360, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1860} normal block at 0x000001B931EE3840, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1849} normal block at 0x000001B931EE5130, 255 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) : {1846} normal block at 0x000001B931EF9C40, 8 bytes long.
Data: < B2 > 00 00 42 32 B9 01 00 00
{1062} normal block at 0x000001B931EE4C30, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000001B931EF96F0, 8 bytes long.
Data: < 1 > 80 A5 EF 31 B9 01 00 00
{296} normal block at 0x000001B931EE58D0, 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 0x000001B931EF9970, 16 bytes long.
Data: < 1 > 88 A4 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B931EF9600, 16 bytes long.
Data: <` 1 > 60 A4 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B931EF3500, 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 0x000001B931EF94C0, 16 bytes long.
Data: <8 1 > 38 A4 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B931EF9BA0, 16 bytes long.
Data: < 1 > 10 A4 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B931EF9B50, 16 bytes long.
Data: < 1 > E8 A3 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B931EF95B0, 16 bytes long.
Data: < 1 > C0 A3 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B931EF8910, 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 0x000001B931EF9330, 16 bytes long.
Data: < ; 1 > B8 3B EE 31 B9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B931EF2DE0, 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 0x000001B931EF92E0, 16 bytes long.
Data: < ; 1 > 90 3B EE 31 B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B931EF9290, 16 bytes long.
Data: <h; 1 > 68 3B EE 31 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B931EF96A0, 16 bytes long.
Data: <@; 1 > 40 3B EE 31 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B931EF9240, 16 bytes long.
Data: < ; 1 > 18 3B EE 31 B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B931EF9B00, 16 bytes long.
Data: < : 1 > F0 3A EE 31 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B931EF91F0, 16 bytes long.
Data: < : 1 > C8 3A EE 31 B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B931EF36E0, 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 0x000001B931EF9740, 16 bytes long.
Data: < : 1 > A0 3A EE 31 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B931EE3AA0, 320 bytes long.
Data: <@ 1 6 1 > 40 97 EF 31 B9 01 00 00 E0 36 EF 31 B9 01 00 00
{275} normal block at 0x000001B931EF9BF0, 16 bytes long.
Data: < 1 > A0 A3 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B931EF91A0, 16 bytes long.
Data: <x 1 > 78 A3 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B931EF3740, 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 0x000001B931EFA0A0, 16 bytes long.
Data: <P 1 > 50 A3 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B931EF34A0, 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 0x000001B931EF9C90, 16 bytes long.
Data: < 1 > 98 A2 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B931EF9650, 16 bytes long.
Data: <p 1 > 70 A2 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B931EFA050, 16 bytes long.
Data: <H 1 > 48 A2 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B931EFA000, 16 bytes long.
Data: < 1 > 20 A2 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B931EF9880, 16 bytes long.
Data: < 1 > F8 A1 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B931EF9560, 16 bytes long.
Data: < 1 > D0 A1 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B931EF9470, 16 bytes long.
Data: <` 1 > 60 8A EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B931EF8A60, 40 bytes long.
Data: <p 1 @8 1 > 70 94 EF 31 B9 01 00 00 40 38 EE 31 B9 01 00 00
{261} normal block at 0x000001B931EF9510, 16 bytes long.
Data: < 1 > B0 A1 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B931EF98D0, 16 bytes long.
Data: < 1 > 88 A1 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B931EF3440, 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 0x000001B931EF9A60, 16 bytes long.
Data: <` 1 > 60 A1 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B931EFA160, 992 bytes long.
Data: <` 1 @4 1 > 60 9A EF 31 B9 01 00 00 40 34 EF 31 B9 01 00 00
{93} normal block at 0x000001B931EF3680, 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 0x000001B931EEDD60, 16 bytes long.
Data: < H 1 > C0 48 EF 31 B9 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001B931EF48C0, 40 bytes long.
Data: <` 1 6 1 > 60 DD EE 31 B9 01 00 00 80 36 EF 31 B9 01 00 00
{70} normal block at 0x000001B931EEE530, 16 bytes long.
Data: < i > 80 EA 00 69 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B931EEE4E0, 16 bytes long.
Data: <@ i > 40 E9 00 69 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B931EEE440, 16 bytes long.
Data: < W h > F8 57 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B931EEE0D0, 16 bytes long.
Data: < W h > D8 57 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B931EEE7B0, 16 bytes long.
Data: <P h > 50 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B931EEE580, 16 bytes long.
Data: <0 h > 30 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B931EED950, 16 bytes long.
Data: < h > E0 02 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B931EEE3F0, 16 bytes long.
Data: < h > 10 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B931EEE760, 16 bytes long.
Data: <p h > 70 04 FD 68 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B931EEDF90, 16 bytes long.
Data: < h > 18 C0 FB 68 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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