Task 38608362
| Name | MCL1_A01_A27_r0_5-QUICO_ATM_OpenFF_MCL1-2-6-RND7819_1 |
| Workunit | 31561694 |
| Created | 14 Apr 2026, 15:44:55 UTC |
| Sent | 14 Apr 2026, 15:44:58 UTC |
| Report deadline | 19 Apr 2026, 15:44:58 UTC |
| Received | 15 Apr 2026, 16:08:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 550955 |
| Run time | 3 hours 35 min 9 sec |
| CPU time | 2 hours 47 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,247.06 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 478.55 MB |
| Peak swap size | 9.52 GB |
| Peak disk usage | 3.46 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:15:19 (12864): wrapper (7.9.26016): starting
14:15:19 (12864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
14:15:25 (12864): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:15:25 (12864): 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
18:07:43 (12864): C:/Windows/system32/cmd.exe exited; CPU time 10020.953125
18:07:48 (12864): 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: 128612119 bytes.
Dumping objects ->
{3835251} normal block at 0x0000016A168DCDF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x0000016A14B307F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x0000016A14B309B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x0000016A14B30630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x0000016A14B30860, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x0000016A16927D20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x0000016A14C0EA60, 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) : {3835161} normal block at 0x0000016A14B2D8D0, 8 bytes long.
Data: < þ j > 00 00 FE 14 6A 01 00 00
{3834559} normal block at 0x0000016A14B1C110, 235 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 0x0000016A14B2D560, 8 bytes long.
Data: <àåÀ j > E0 E5 C0 14 6A 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000016A14B20F60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000016A14B21C90, 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 0x0000016A14B35640, 16 bytes long.
Data: < g³ j > 98 67 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016A14B35A00, 16 bytes long.
Data: <pg³ j > 70 67 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016A14B316A0, 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 0x0000016A14B36270, 16 bytes long.
Data: <Hg³ j > 48 67 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016A14B35DC0, 16 bytes long.
Data: < g³ j > 20 67 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016A14B36220, 16 bytes long.
Data: <øf³ j > F8 66 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000016A14B355A0, 16 bytes long.
Data: <Ðf³ j > D0 66 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016A14B30A20, 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 0x0000016A14B359B0, 16 bytes long.
Data: < ó± j > 08 F3 B1 14 6A 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016A14B319A0, 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 0x0000016A14B35960, 16 bytes long.
Data: <àò± j > E0 F2 B1 14 6A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016A14B35550, 16 bytes long.
Data: <¸ò± j > B8 F2 B1 14 6A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016A14B35910, 16 bytes long.
Data: < ò± j > 90 F2 B1 14 6A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016A14B355F0, 16 bytes long.
Data: <hò± j > 68 F2 B1 14 6A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016A14B35D70, 16 bytes long.
Data: <@ò± j > 40 F2 B1 14 6A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016A14B354B0, 16 bytes long.
Data: < ò± j > 18 F2 B1 14 6A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016A14B30F80, 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 0x0000016A14B36180, 16 bytes long.
Data: <ðñ± j > F0 F1 B1 14 6A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016A14B1F1F0, 320 bytes long.
Data: < a³ j ³ j > 80 61 B3 14 6A 01 00 00 80 0F B3 14 6A 01 00 00
{273} normal block at 0x0000016A14B35500, 16 bytes long.
Data: <°f³ j > B0 66 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000016A14B36310, 16 bytes long.
Data: < f³ j > 88 66 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016A14B30DA0, 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 0x0000016A14B35820, 16 bytes long.
Data: <`f³ j > 60 66 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016A14B31580, 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 0x0000016A14B35AF0, 16 bytes long.
Data: <¨e³ j > A8 65 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000016A14B358C0, 16 bytes long.
Data: < e³ j > 80 65 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016A14B361D0, 16 bytes long.
Data: <Xe³ j > 58 65 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016A14B356E0, 16 bytes long.
Data: <0e³ j > 30 65 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016A14B35C30, 16 bytes long.
Data: < e³ j > 08 65 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016A14B35730, 16 bytes long.
Data: <àd³ j > E0 64 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016A14B35870, 16 bytes long.
Data: <Ð ³ j > D0 08 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016A14B308D0, 40 bytes long.
Data: <pX³ j }’ j > 70 58 B3 14 6A 01 00 00 20 7D 92 16 6A 01 00 00
{259} normal block at 0x0000016A14B36040, 16 bytes long.
Data: <Àd³ j > C0 64 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000016A14B35B90, 16 bytes long.
Data: < d³ j > 98 64 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000016A14B31640, 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 0x0000016A14B36400, 16 bytes long.
Data: <pd³ j > 70 64 B3 14 6A 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000016A14B36470, 992 bytes long.
Data: < d³ j @ ³ j > 00 64 B3 14 6A 01 00 00 40 16 B3 14 6A 01 00 00
{91} normal block at 0x0000016A14B31280, 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 0x0000016A14B2D330, 16 bytes long.
Data: <Ðã± j > D0 E3 B1 14 6A 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000016A14B1E3D0, 40 bytes long.
Data: <0Ó² j ³ j > 30 D3 B2 14 6A 01 00 00 80 12 B3 14 6A 01 00 00
{68} normal block at 0x0000016A14B2DC40, 16 bytes long.
Data: < ê ¢ö > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016A14B2DD30, 16 bytes long.
Data: <@é ¢ö > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016A14B2D510, 16 bytes long.
Data: <øW ¢ö > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016A14B2D9C0, 16 bytes long.
Data: <ØW ¢ö > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016A14B2DBF0, 16 bytes long.
Data: <P ¢ö > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016A14B2D290, 16 bytes long.
Data: <0 ¢ö > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016A14B2D4C0, 16 bytes long.
Data: <à ¢ö > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000016A14B2D740, 16 bytes long.
Data: < ¢ö > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000016A14B2DBA0, 16 bytes long.
Data: <p ¢ö > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000016A14B2D880, 16 bytes long.
Data: < À‹¢ö > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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