Task 38607255
| Name | MCL1_A01_A27_r0_4-QUICO_ATM_OpenFF_MCL1-0-6-RND2245_4 |
| Workunit | 31560060 |
| Created | 14 Apr 2026, 9:00:45 UTC |
| Sent | 14 Apr 2026, 9:00:59 UTC |
| Report deadline | 19 Apr 2026, 9:00:59 UTC |
| Received | 15 Apr 2026, 11:02:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651090 |
| Run time | 2 hours 53 min 38 sec |
| CPU time | 2 hours 53 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,343.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 532.72 MB |
| Peak swap size | 24.56 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:55:44 (30608): wrapper (7.9.26016): starting
09:55:44 (30608): 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
09:55:45 (30608): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:55:45 (30608): 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\2\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\2\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
12:35:37 (30608): C:/Windows/system32/cmd.exe exited; CPU time 10418.609375
12:35:37 (30608): 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: 177137643 bytes.
Dumping objects ->
{3835235} normal block at 0x00000236BFF641D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x00000236BFF64240, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x00000236BFF63D70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835202} normal block at 0x00000236BFF639F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x00000236BDFD5110, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835160} normal block at 0x00000236BFEDBBC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835149} normal block at 0x00000236BFEEF280, 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) : {3835146} normal block at 0x00000236BDFCE0E0, 8 bytes long.
Data: < ø½6 > 00 00 F8 BD 36 02 00 00
{3834549} normal block at 0x00000236BFEEF1D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833971} normal block at 0x00000236BDFCD5F0, 8 bytes long.
Data: <`Ùû½6 > 60 D9 FB BD 36 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000236BDFC0AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000236BDFC1FF0, 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 0x00000236BDFD61B0, 16 bytes long.
Data: <8ký½6 > 38 6B FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000236BDFD5DF0, 16 bytes long.
Data: < ký½6 > 10 6B FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000236BDFCF860, 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 0x00000236BDFD6160, 16 bytes long.
Data: <èjý½6 > E8 6A FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000236BDFD5940, 16 bytes long.
Data: <Àjý½6 > C0 6A FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000236BDFD6110, 16 bytes long.
Data: < jý½6 > 98 6A FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000236BDFD6070, 16 bytes long.
Data: <pjý½6 > 70 6A FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000236BDFD4A80, 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 0x00000236BDFD62A0, 16 bytes long.
Data: <x ü½6 > 78 00 FC BD 36 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000236BDFD00A0, 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 0x00000236BDFD66B0, 16 bytes long.
Data: <P ü½6 > 50 00 FC BD 36 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000236BDFD6480, 16 bytes long.
Data: <( ü½6 > 28 00 FC BD 36 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000236BDFD6340, 16 bytes long.
Data: < ü½6 > 00 00 FC BD 36 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000236BDFD5DA0, 16 bytes long.
Data: <Øÿû½6 > D8 FF FB BD 36 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000236BDFD6020, 16 bytes long.
Data: <°ÿû½6 > B0 FF FB BD 36 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000236BDFD62F0, 16 bytes long.
Data: < ÿû½6 > 88 FF FB BD 36 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000236BDFCFE00, 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 0x00000236BDFD5CB0, 16 bytes long.
Data: <`ÿû½6 > 60 FF FB BD 36 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000236BDFBFF60, 320 bytes long.
Data: <°\ý½6 þü½6 > B0 5C FD BD 36 02 00 00 00 FE FC BD 36 02 00 00
{281} normal block at 0x00000236BDFD6610, 16 bytes long.
Data: <Pjý½6 > 50 6A FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000236BDFD5B20, 16 bytes long.
Data: <(jý½6 > 28 6A FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000236BDFCF6E0, 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 0x00000236BDFD5F30, 16 bytes long.
Data: < jý½6 > 00 6A FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000236BDFD0220, 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 0x00000236BDFD5FD0, 16 bytes long.
Data: <Hiý½6 > 48 69 FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000236BDFD5E90, 16 bytes long.
Data: < iý½6 > 20 69 FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000236BDFD6430, 16 bytes long.
Data: <øhý½6 > F8 68 FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000236BDFD5F80, 16 bytes long.
Data: <Ðhý½6 > D0 68 FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000236BDFD5AD0, 16 bytes long.
Data: <¨hý½6 > A8 68 FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000236BDFD5D50, 16 bytes long.
Data: < hý½6 > 80 68 FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000236BDFD58A0, 16 bytes long.
Data: <ðJý½6 > F0 4A FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000236BDFD4AF0, 40 bytes long.
Data: < Xý½6 À»í¿6 > A0 58 FD BD 36 02 00 00 C0 BB ED BF 36 02 00 00
{267} normal block at 0x00000236BDFD58F0, 16 bytes long.
Data: <`hý½6 > 60 68 FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000236BDFD5990, 16 bytes long.
Data: <8hý½6 > 38 68 FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000236BDFCF5C0, 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 0x00000236BDFD5850, 16 bytes long.
Data: < hý½6 > 10 68 FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000236BDFD6810, 992 bytes long.
Data: <PXý½6 Àõü½6 > 50 58 FD BD 36 02 00 00 C0 F5 FC BD 36 02 00 00
{99} normal block at 0x00000236BDFCF920, 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 0x00000236BDFCD8C0, 16 bytes long.
Data: < Ný½6 > 00 4E FD BD 36 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x00000236BDFD4E00, 40 bytes long.
Data: <ÀØü½6 ùü½6 > C0 D8 FC BD 36 02 00 00 20 F9 FC BD 36 02 00 00
{76} normal block at 0x00000236BDFCD3C0, 16 bytes long.
Data: < êd°ö > 80 EA 64 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000236BDFCE090, 16 bytes long.
Data: <@éd°ö > 40 E9 64 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000236BDFCD370, 16 bytes long.
Data: <øWa°ö > F8 57 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000236BDFCDAF0, 16 bytes long.
Data: <ØWa°ö > D8 57 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000236BDFCDC80, 16 bytes long.
Data: <P a°ö > 50 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000236BDFCE1D0, 16 bytes long.
Data: <0 a°ö > 30 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000236BDFCD640, 16 bytes long.
Data: <à a°ö > E0 02 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000236BDFCD320, 16 bytes long.
Data: < a°ö > 10 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000236BDFCD500, 16 bytes long.
Data: <p a°ö > 70 04 61 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000236BDFCD410, 16 bytes long.
Data: < À_°ö > 18 C0 5F B0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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