Task 38611525
| Name | CDK2_A16_A10_r0_1-QUICO_ATM_OpenFF_CDK2-4-6-RND9494_1 |
| Workunit | 31564229 |
| Created | 15 Apr 2026, 20:28:48 UTC |
| Sent | 15 Apr 2026, 20:28:54 UTC |
| Report deadline | 20 Apr 2026, 20:28:54 UTC |
| Received | 16 Apr 2026, 11:07:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640711 |
| Run time | 12 hours 43 min 16 sec |
| CPU time | 12 hours 43 min 16 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,856.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 760.82 MB |
| Peak swap size | 6.81 GB |
| Peak disk usage | 3.59 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:44:08 (7752): wrapper (7.9.26016): starting
16:44:08 (7752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
16:44:10 (7752): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:44:10 (7752): 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\3\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\3\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.
21:04:06 (7752): C:/Windows/system32/cmd.exe exited; CPU time 14962.906250
21:04:06 (7752): app exit status: 0x40010004
21:04:06 (7752): called boinc_finish(195)
21:05:32 (18732): wrapper (7.9.26016): starting
21:05:32 (18732): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
07:06:54 (18732): C:/Windows/system32/cmd.exe exited; CPU time 34614.796875
07:06:54 (18732): 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: 575095206 bytes.
Dumping objects ->
{1641} normal block at 0x000001EACC745380, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1630} normal block at 0x000001EACC7451C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1619} normal block at 0x000001EACC745070, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1608} normal block at 0x000001EACC7452A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1597} normal block at 0x000001EACC7450E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1566} normal block at 0x000001EACC7302F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1555} normal block at 0x000001EACC745A30, 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) : {1552} normal block at 0x000001EACC7462B0, 8 bytes long.
Data: < > 00 00 B2 CC EA 01 00 00
{922} normal block at 0x000001EACC72ECD0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x000001EACC7463A0, 8 bytes long.
Data: < ot > 10 6F 74 CC EA 01 00 00
{302} normal block at 0x000001EACC732970, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001EACC746260, 16 bytes long.
Data: < nt > 18 6E 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001EACC746490, 16 bytes long.
Data: < mt > F0 6D 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001EACC73FD30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001EACC745D10, 16 bytes long.
Data: < mt > C8 6D 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EACC745BD0, 16 bytes long.
Data: < mt > A0 6D 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EACC746850, 16 bytes long.
Data: <xmt > 78 6D 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EACC746440, 16 bytes long.
Data: <Pmt > 50 6D 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EACC744D60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001EACC745E00, 16 bytes long.
Data: < Yt > C8 59 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EACC740450, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001EACC746350, 16 bytes long.
Data: < Yt > A0 59 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EACC7463F0, 16 bytes long.
Data: <xYt > 78 59 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EACC746800, 16 bytes long.
Data: <PYt > 50 59 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EACC745FE0, 16 bytes long.
Data: <(Yt > 28 59 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EACC745E50, 16 bytes long.
Data: < Yt > 00 59 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EACC7469E0, 16 bytes long.
Data: < Xt > D8 58 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EACC740810, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001EACC746300, 16 bytes long.
Data: < Xt > B0 58 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EACC7458B0, 320 bytes long.
Data: < ct t > 00 63 74 CC EA 01 00 00 10 08 74 CC EA 01 00 00
{281} normal block at 0x000001EACC746670, 16 bytes long.
Data: <0mt > 30 6D 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EACC745F40, 16 bytes long.
Data: < mt > 08 6D 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EACC73FCD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001EACC746710, 16 bytes long.
Data: < lt > E0 6C 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EACC7405D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001EACC7468A0, 16 bytes long.
Data: <(lt > 28 6C 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EACC745EF0, 16 bytes long.
Data: < lt > 00 6C 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EACC746210, 16 bytes long.
Data: < kt > D8 6B 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EACC746620, 16 bytes long.
Data: < kt > B0 6B 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EACC7461C0, 16 bytes long.
Data: < kt > 88 6B 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EACC746580, 16 bytes long.
Data: <`kt > 60 6B 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EACC7464E0, 16 bytes long.
Data: < St > 10 53 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EACC745310, 40 bytes long.
Data: < dt s > E0 64 74 CC EA 01 00 00 F0 02 73 CC EA 01 00 00
{267} normal block at 0x000001EACC7466C0, 16 bytes long.
Data: <@kt > 40 6B 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EACC745B30, 16 bytes long.
Data: < kt > 18 6B 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EACC73FBB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001EACC745EA0, 16 bytes long.
Data: < jt > F0 6A 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EACC746AF0, 992 bytes long.
Data: < ^t s > A0 5E 74 CC EA 01 00 00 B0 FB 73 CC EA 01 00 00
{99} normal block at 0x000001EACC740030, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001EACC73E340, 16 bytes long.
Data: < Ot > 90 4F 74 CC EA 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001EACC744F90, 40 bytes long.
Data: <@ s 0 t > 40 E3 73 CC EA 01 00 00 30 00 74 CC EA 01 00 00
{76} normal block at 0x000001EACC73DFD0, 16 bytes long.
Data: < ? > 80 EA 0A 3F F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001EACC73E2F0, 16 bytes long.
Data: <@ ? > 40 E9 0A 3F F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001EACC73DE40, 16 bytes long.
Data: < W ? > F8 57 07 3F F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001EACC73DF30, 16 bytes long.
Data: < W ? > D8 57 07 3F F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001EACC73D850, 16 bytes long.
Data: <P ? > 50 04 07 3F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EACC73DEE0, 16 bytes long.
Data: <0 ? > 30 04 07 3F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EACC73E070, 16 bytes long.
Data: < ? > E0 02 07 3F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EACC73DDF0, 16 bytes long.
Data: < ? > 10 04 07 3F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EACC73E020, 16 bytes long.
Data: <p ? > 70 04 07 3F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EACC73DCB0, 16 bytes long.
Data: < ? > 18 C0 05 3F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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