Task 38628790
| Name | MCL1_RE_A33_A38_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND5611_1 |
| Workunit | 31578365 |
| Created | 24 Apr 2026, 21:54:36 UTC |
| Sent | 24 Apr 2026, 21:55:20 UTC |
| Report deadline | 29 Apr 2026, 21:55:20 UTC |
| Received | 24 Apr 2026, 23:39:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629717 |
| Run time | 1 hours 42 min 53 sec |
| CPU time | 1 hours 42 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 28,392.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 544.27 MB |
| Peak swap size | 12.75 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:58:46 (229008): wrapper (7.9.26016): starting
16:58:46 (229008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A38_0.pdb
QB_A33_A38_0.xml
QB_A33_A38.inpcrd
QB_A33_A38_input.yaml
QB_A33_A38.pdb
QB_A33_A38.prmtop
QB_A33_A38_sys.xml
run.bat
run.sh
16:58:47 (229008): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:58:47 (229008): 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
18:39:17 (229008): C:/Windows/system32/cmd.exe exited; CPU time 6173.187500
18:39:17 (229008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 135004313 bytes.
Dumping objects ->
{3835311} normal block at 0x000001D8C2C03D20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x000001D8C2C03AF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x000001D8C2C042D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x000001D8C2C03CB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x000001D8C2C04180, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x000001D8C2B5CFC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001D8C2BBEC00, 102 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) : {3835222} normal block at 0x000001D8C0F1D820, 8 bytes long.
Data: < 1ÁØ > 00 00 31 C1 D8 01 00 00
{3834575} normal block at 0x000001D8C2BBE5D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001D8C0F1DFF0, 8 bytes long.
Data: <0HÃÂØ > 30 48 C3 C2 D8 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D8C0F116D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D8C0F120C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001D8C0F26550, 16 bytes long.
Data: <xjòÀØ > 78 6A F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D8C0F26140, 16 bytes long.
Data: <PjòÀØ > 50 6A F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D8C0F20400, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001D8C0F25970, 16 bytes long.
Data: <(jòÀØ > 28 6A F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D8C0F26320, 16 bytes long.
Data: < jòÀØ > 00 6A F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D8C0F25AB0, 16 bytes long.
Data: <ØiòÀØ > D8 69 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D8C0F264B0, 16 bytes long.
Data: <°iòÀØ > B0 69 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D8C0F24240, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001D8C0F25920, 16 bytes long.
Data: <ØþðÀØ > D8 FE F0 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D8C0F202E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001D8C0F26230, 16 bytes long.
Data: <°þðÀØ > B0 FE F0 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D8C0F258D0, 16 bytes long.
Data: < þðÀØ > 88 FE F0 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D8C0F25DD0, 16 bytes long.
Data: <`þðÀØ > 60 FE F0 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D8C0F260A0, 16 bytes long.
Data: <8þðÀØ > 38 FE F0 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D8C0F25790, 16 bytes long.
Data: < þðÀØ > 10 FE F0 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D8C0F26190, 16 bytes long.
Data: <èýðÀØ > E8 FD F0 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D8C0F20640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001D8C0F25D30, 16 bytes long.
Data: <ÀýðÀØ > C0 FD F0 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D8C0F0FDC0, 320 bytes long.
Data: <0]òÀØ @ òÀØ > 30 5D F2 C0 D8 01 00 00 40 06 F2 C0 D8 01 00 00
{276} normal block at 0x000001D8C0F25C90, 16 bytes long.
Data: < iòÀØ > 90 69 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D8C0F25C40, 16 bytes long.
Data: <hiòÀØ > 68 69 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D8C0F1FCE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001D8C0F259C0, 16 bytes long.
Data: <@iòÀØ > 40 69 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D8C0F204C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001D8C0F26050, 16 bytes long.
Data: < hòÀØ > 88 68 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D8C0F25F10, 16 bytes long.
Data: <`hòÀØ > 60 68 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D8C0F25FB0, 16 bytes long.
Data: <8hòÀØ > 38 68 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D8C0F25A60, 16 bytes long.
Data: < hòÀØ > 10 68 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D8C0F265F0, 16 bytes long.
Data: <ègòÀØ > E8 67 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D8C0F25EC0, 16 bytes long.
Data: <ÀgòÀØ > C0 67 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D8C0F26000, 16 bytes long.
Data: <@;òÀØ > 40 3B F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D8C0F23B40, 40 bytes long.
Data: < `òÀØ ÀϵÂØ > 00 60 F2 C0 D8 01 00 00 C0 CF B5 C2 D8 01 00 00
{262} normal block at 0x000001D8C0F25880, 16 bytes long.
Data: < gòÀØ > A0 67 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D8C0F25BF0, 16 bytes long.
Data: <xgòÀØ > 78 67 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D8C0F1FE60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001D8C0F257E0, 16 bytes long.
Data: <PgòÀØ > 50 67 F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D8C0F26750, 992 bytes long.
Data: <àWòÀØ `þñÀØ > E0 57 F2 C0 D8 01 00 00 60 FE F1 C0 D8 01 00 00
{94} normal block at 0x000001D8C0F1FC20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001D8C0F1D9B0, 16 bytes long.
Data: < <òÀØ > 90 3C F2 C0 D8 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001D8C0F23C90, 40 bytes long.
Data: <°ÙñÀØ üñÀØ > B0 D9 F1 C0 D8 01 00 00 20 FC F1 C0 D8 01 00 00
{71} normal block at 0x000001D8C0F1D960, 16 bytes long.
Data: < êVóö > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D8C0F1DF00, 16 bytes long.
Data: <@éVóö > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D8C0F1E180, 16 bytes long.
Data: <øWSóö > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D8C0F1D8C0, 16 bytes long.
Data: <ØWSóö > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D8C0F1D690, 16 bytes long.
Data: <P Sóö > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D8C0F1DAF0, 16 bytes long.
Data: <0 Sóö > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D8C0F1DE60, 16 bytes long.
Data: <à Sóö > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D8C0F1DDC0, 16 bytes long.
Data: < Sóö > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D8C0F1DFA0, 16 bytes long.
Data: <p Sóö > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D8C0F1DE10, 16 bytes long.
Data: < ÀQóö > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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