Task 38634930
| Name | BACE_A16_A03_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND9207_0 |
| Workunit | 31583406 |
| Created | 28 Apr 2026, 12:46:51 UTC |
| Sent | 28 Apr 2026, 12:47:18 UTC |
| Report deadline | 3 May 2026, 12:47:18 UTC |
| Received | 29 Apr 2026, 13:20:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648619 |
| Run time | 3 hours 31 min 42 sec |
| CPU time | 3 hours 31 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,555.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 549.52 MB |
| Peak swap size | 9.87 GB |
| Peak disk usage | 2.98 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:51:00 (18384): wrapper (7.9.26016): starting
11:51:00 (18384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A03_0.pdb
QB_A16_A03_0.xml
QB_A16_A03.inpcrd
QB_A16_A03_input.yaml
QB_A16_A03.pdb
QB_A16_A03.prmtop
QB_A16_A03_sys.xml
run.bat
run.sh
11:51:01 (18384): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:51:01 (18384): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
15:19:02 (18384): C:/Windows/system32/cmd.exe exited; CPU time 12702.500000
15:19:02 (18384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 227138385 bytes.
Dumping objects ->
{3835650} normal block at 0x000002AECAEEB150, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835639} normal block at 0x000002AECAEEB0E0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835628} normal block at 0x000002AEC9256660, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835617} normal block at 0x000002AEC9256820, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835606} normal block at 0x000002AEC9256350, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835575} normal block at 0x000002AECAEFA630, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835564} normal block at 0x000002AEC92B8040, 195 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) : {3835561} normal block at 0x000002AEC924BD50, 8 bytes long.
Data: < É® > 00 00 20 C9 AE 02 00 00
{3834735} normal block at 0x000002AEC92B8540, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002AEC924BD00, 8 bytes long.
Data: <ðoõÊ® > F0 6F F5 CA AE 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002AEC9259A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002AEC9242A90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002AEC9256B70, 16 bytes long.
Data: <h}%É® > 68 7D 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002AEC9257200, 16 bytes long.
Data: <@}%É® > 40 7D 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002AEC9250B70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002AEC9257480, 16 bytes long.
Data: < }%É® > 18 7D 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002AEC9256EE0, 16 bytes long.
Data: <ð|%É® > F0 7C 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002AEC92572A0, 16 bytes long.
Data: <È|%É® > C8 7C 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002AEC9257390, 16 bytes long.
Data: < |%É® > A0 7C 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002AEC92564A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002AEC9256DF0, 16 bytes long.
Data: <8 $É® > 38 15 24 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002AEC92512F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002AEC9256B20, 16 bytes long.
Data: < $É® > 10 15 24 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002AEC9256A80, 16 bytes long.
Data: <è $É® > E8 14 24 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002AEC9257070, 16 bytes long.
Data: <À $É® > C0 14 24 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002AEC9257980, 16 bytes long.
Data: < $É® > 98 14 24 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002AEC9256DA0, 16 bytes long.
Data: <p $É® > 70 14 24 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002AEC92575C0, 16 bytes long.
Data: <H $É® > 48 14 24 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002AEC92511D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002AEC9257930, 16 bytes long.
Data: < $É® > 20 14 24 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002AEC9241420, 320 bytes long.
Data: <0y%É® Ð %É® > 30 79 25 C9 AE 02 00 00 D0 11 25 C9 AE 02 00 00
{274} normal block at 0x000002AEC9256C60, 16 bytes long.
Data: < |%É® > 80 7C 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002AEC9256AD0, 16 bytes long.
Data: <X|%É® > 58 7C 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002AEC9250CF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002AEC92579D0, 16 bytes long.
Data: <0|%É® > 30 7C 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002AEC9250E10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002AEC9256E90, 16 bytes long.
Data: <x{%É® > 78 7B 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002AEC92578E0, 16 bytes long.
Data: <P{%É® > 50 7B 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002AEC9257890, 16 bytes long.
Data: <({%É® > 28 7B 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002AEC92577F0, 16 bytes long.
Data: < {%É® > 00 7B 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002AEC92577A0, 16 bytes long.
Data: <Øz%É® > D8 7A 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002AEC9257660, 16 bytes long.
Data: <°z%É® > B0 7A 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002AEC9256D50, 16 bytes long.
Data: < h%É® > 90 68 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002AEC9256890, 40 bytes long.
Data: <Pm%É® 0¦ïÊ® > 50 6D 25 C9 AE 02 00 00 30 A6 EF CA AE 02 00 00
{260} normal block at 0x000002AEC9257840, 16 bytes long.
Data: < z%É® > 90 7A 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002AEC9257700, 16 bytes long.
Data: <hz%É® > 68 7A 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002AEC92515F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002AEC92576B0, 16 bytes long.
Data: <@z%É® > 40 7A 25 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002AEC9257A40, 992 bytes long.
Data: <°v%É® ð %É® > B0 76 25 C9 AE 02 00 00 F0 15 25 C9 AE 02 00 00
{92} normal block at 0x000002AEC9251290, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002AEC924C020, 16 bytes long.
Data: < !$É® > A0 21 24 C9 AE 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002AEC92421A0, 40 bytes long.
Data: < À$É® %É® > 20 C0 24 C9 AE 02 00 00 90 12 25 C9 AE 02 00 00
{69} normal block at 0x000002AEC924BC10, 16 bytes long.
Data: < êÖvö > 80 EA D6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002AEC924C0C0, 16 bytes long.
Data: <@éÖvö > 40 E9 D6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002AEC924C1B0, 16 bytes long.
Data: <øWÓvö > F8 57 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002AEC924BAD0, 16 bytes long.
Data: <ØWÓvö > D8 57 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002AEC924C2F0, 16 bytes long.
Data: <P Óvö > 50 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002AEC924BFD0, 16 bytes long.
Data: <0 Óvö > 30 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002AEC924BA30, 16 bytes long.
Data: <à Óvö > E0 02 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002AEC924BE90, 16 bytes long.
Data: < Óvö > 10 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002AEC924C5C0, 16 bytes long.
Data: <p Óvö > 70 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002AEC924C110, 16 bytes long.
Data: < ÀÑvö > 18 C0 D1 76 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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