Task 38608164
| Name | p38_A27_A06_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND6397_0 |
| Workunit | 31561581 |
| Created | 14 Apr 2026, 15:10:44 UTC |
| Sent | 14 Apr 2026, 15:30:15 UTC |
| Report deadline | 19 Apr 2026, 15:30:15 UTC |
| Received | 14 Apr 2026, 23:43:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649780 |
| Run time | 5 hours 10 min 33 sec |
| CPU time | 4 hours 54 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,006.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 714.52 MB |
| Peak swap size | 9.90 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:44:25 (23488): wrapper (7.9.26016): starting
11:44:25 (23488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
11:44:26 (23488): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:44:26 (23488): 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.
14:33:22 (2820): wrapper (7.9.26016): starting
14:33:22 (2820): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:42:49 (2820): C:/Windows/system32/cmd.exe exited; CPU time 17694.968750
19:42:49 (2820): 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: 281174908 bytes.
Dumping objects ->
{1826} normal block at 0x000001FB239D4EB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1815} normal block at 0x000001FB239D4F90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1804} normal block at 0x000001FB239D4970, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1793} normal block at 0x000001FB239D49E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1782} normal block at 0x000001FB239D4C10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1751} normal block at 0x000001FB239BFD00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1740} normal block at 0x000001FB239BE390, 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) : {1737} normal block at 0x000001FB239D5C20, 8 bytes long.
Data: < # > 00 00 93 23 FB 01 00 00
{1010} normal block at 0x000001FB239BD100, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x000001FB239D5810, 8 bytes long.
Data: < h # > 80 68 9D 23 FB 01 00 00
{294} normal block at 0x000001FB239C1BA0, 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 0x000001FB239D5CC0, 16 bytes long.
Data: < g # > 88 67 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FB239D5950, 16 bytes long.
Data: <`g # > 60 67 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FB239D0F70, 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 0x000001FB239D57C0, 16 bytes long.
Data: <8g # > 38 67 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FB239D5A90, 16 bytes long.
Data: < g # > 10 67 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FB239D6080, 16 bytes long.
Data: < f # > E8 66 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FB239D61C0, 16 bytes long.
Data: < f # > C0 66 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FB239D4E40, 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 0x000001FB239D6120, 16 bytes long.
Data: < # > F8 F0 9B 23 FB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FB239D04F0, 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 0x000001FB239D5540, 16 bytes long.
Data: < # > D0 F0 9B 23 FB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FB239D5FE0, 16 bytes long.
Data: < # > A8 F0 9B 23 FB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FB239D5720, 16 bytes long.
Data: < # > 80 F0 9B 23 FB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FB239D5BD0, 16 bytes long.
Data: <X # > 58 F0 9B 23 FB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FB239D5E00, 16 bytes long.
Data: <0 # > 30 F0 9B 23 FB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FB239D54F0, 16 bytes long.
Data: < # > 08 F0 9B 23 FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FB239D0910, 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 0x000001FB239D5E50, 16 bytes long.
Data: < # > E0 EF 9B 23 FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FB239BEFE0, 320 bytes long.
Data: <P^ # # > 50 5E 9D 23 FB 01 00 00 10 09 9D 23 FB 01 00 00
{273} normal block at 0x000001FB239D55E0, 16 bytes long.
Data: < f # > A0 66 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FB239D54A0, 16 bytes long.
Data: <xf # > 78 66 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FB239D0E50, 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 0x000001FB239D63A0, 16 bytes long.
Data: <Pf # > 50 66 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FB239D0D90, 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 0x000001FB239D5EF0, 16 bytes long.
Data: < e # > 98 65 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FB239D5900, 16 bytes long.
Data: <pe # > 70 65 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FB239D5F90, 16 bytes long.
Data: <He # > 48 65 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FB239D5B80, 16 bytes long.
Data: < e # > 20 65 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FB239D5B30, 16 bytes long.
Data: < d # > F8 64 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FB239D58B0, 16 bytes long.
Data: < d # > D0 64 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FB239D6350, 16 bytes long.
Data: < K # > A0 4B 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FB239D4BA0, 40 bytes long.
Data: <Pc # # > 50 63 9D 23 FB 01 00 00 00 FD 9B 23 FB 01 00 00
{259} normal block at 0x000001FB239D5860, 16 bytes long.
Data: < d # > B0 64 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FB239D63F0, 16 bytes long.
Data: < d # > 88 64 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FB239D0610, 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 0x000001FB239D56D0, 16 bytes long.
Data: <`d # > 60 64 9D 23 FB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001FB239D6460, 992 bytes long.
Data: < V # # > D0 56 9D 23 FB 01 00 00 10 06 9D 23 FB 01 00 00
{91} normal block at 0x000001FB239D0DF0, 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 0x000001FB239CD1B0, 16 bytes long.
Data: < # > 20 E3 9B 23 FB 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001FB239BE320, 40 bytes long.
Data: < # # > B0 D1 9C 23 FB 01 00 00 F0 0D 9D 23 FB 01 00 00
{68} normal block at 0x000001FB239CD6B0, 16 bytes long.
Data: < > 80 EA BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FB239CD840, 16 bytes long.
Data: <@ > 40 E9 BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FB239CD660, 16 bytes long.
Data: < W > F8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FB239CD700, 16 bytes long.
Data: < W > D8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FB239CCEE0, 16 bytes long.
Data: <P > 50 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FB239CD8E0, 16 bytes long.
Data: <0 > 30 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FB239CD5C0, 16 bytes long.
Data: < > E0 02 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FB239CDC50, 16 bytes long.
Data: < > 10 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FB239CD0C0, 16 bytes long.
Data: <p > 70 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FB239CDA20, 16 bytes long.
Data: < > 18 C0 B5 97 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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