Task 38608920
| Name | BACE_A27_A05_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND1409_1 |
| Workunit | 31562090 |
| Created | 14 Apr 2026, 19:32:49 UTC |
| Sent | 14 Apr 2026, 19:33:03 UTC |
| Report deadline | 19 Apr 2026, 19:33:03 UTC |
| Received | 15 Apr 2026, 17:29:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649326 |
| Run time | 2 hours 14 min 35 sec |
| CPU time | 1 hours 59 min 57 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,986.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 612.19 MB |
| Peak swap size | 4.07 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:03:59 (32200): wrapper (7.9.26016): starting
22:03:59 (32200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
22:04:00 (32200): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:00 (32200): 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.
16:46:28 (20284): wrapper (7.9.26016): starting
16:46:28 (20284): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:28:42 (20284): C:/Windows/system32/cmd.exe exited; CPU time 5525.703125
18:28:42 (20284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 103468596 bytes.
Dumping objects ->
{1870} normal block at 0x000001CB99191A00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1859} normal block at 0x000001CB99191D10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1848} normal block at 0x000001CB99191760, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1837} normal block at 0x000001CB99191CA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1826} normal block at 0x000001CB99191990, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1795} normal block at 0x000001CB9917F5C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1782} normal block at 0x000001CB99196180, 8 bytes long.
Data: < > 00 00 16 99 CB 01 00 00
{307} normal block at 0x000001CB99196270, 8 bytes long.
Data: <Pq > 50 71 19 99 CB 01 00 00
{298} normal block at 0x000001CB99182380, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001CB99196C20, 16 bytes long.
Data: <Xp > 58 70 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CB99196770, 16 bytes long.
Data: <0p > 30 70 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CB9918F7A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001CB99196B30, 16 bytes long.
Data: < p > 08 70 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CB99196AE0, 16 bytes long.
Data: < o > E0 6F 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CB99196810, 16 bytes long.
Data: < o > B8 6F 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CB99196450, 16 bytes long.
Data: < o > 90 6F 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CB99191920, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001CB99196130, 16 bytes long.
Data: <X > 58 0A 18 99 CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CB9918F980, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001CB991963B0, 16 bytes long.
Data: <0 > 30 0A 18 99 CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CB99196950, 16 bytes long.
Data: < > 08 0A 18 99 CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB99196900, 16 bytes long.
Data: < > E0 09 18 99 CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CB991960E0, 16 bytes long.
Data: < > B8 09 18 99 CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CB99196BD0, 16 bytes long.
Data: < > 90 09 18 99 CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CB99196040, 16 bytes long.
Data: <h > 68 09 18 99 CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CB991901C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001CB99196360, 16 bytes long.
Data: <@ > 40 09 18 99 CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CB99180940, 320 bytes long.
Data: <`c > 60 63 19 99 CB 01 00 00 C0 01 19 99 CB 01 00 00
{277} normal block at 0x000001CB99196A90, 16 bytes long.
Data: <po > 70 6F 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB99195FF0, 16 bytes long.
Data: <Ho > 48 6F 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CB9918FCE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001CB991966D0, 16 bytes long.
Data: < o > 20 6F 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CB9918FE60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001CB99196A40, 16 bytes long.
Data: <hn > 68 6E 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CB99196090, 16 bytes long.
Data: <@n > 40 6E 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CB99196400, 16 bytes long.
Data: < n > 18 6E 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CB991968B0, 16 bytes long.
Data: < m > F0 6D 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CB99195DC0, 16 bytes long.
Data: < m > C8 6D 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CB991969F0, 16 bytes long.
Data: < m > A0 6D 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB99196C70, 16 bytes long.
Data: < > F0 1D 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CB99191DF0, 40 bytes long.
Data: <pl > 70 6C 19 99 CB 01 00 00 C0 F5 17 99 CB 01 00 00
{263} normal block at 0x000001CB99196310, 16 bytes long.
Data: < m > 80 6D 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB99195EB0, 16 bytes long.
Data: <Xm > 58 6D 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CB9918FBC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001CB99196860, 16 bytes long.
Data: <0m > 30 6D 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CB99196D30, 992 bytes long.
Data: <`h > 60 68 19 99 CB 01 00 00 C0 FB 18 99 CB 01 00 00
{95} normal block at 0x000001CB991903A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001CB9918E260, 16 bytes long.
Data: < > D0 17 19 99 CB 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CB991917D0, 40 bytes long.
Data: <` > 60 E2 18 99 CB 01 00 00 A0 03 19 99 CB 01 00 00
{72} normal block at 0x000001CB9918DA40, 16 bytes long.
Data: < T > 80 EA 54 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CB9918D720, 16 bytes long.
Data: <@ T > 40 E9 54 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CB9918E210, 16 bytes long.
Data: < WQ > F8 57 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CB9918D860, 16 bytes long.
Data: < WQ > D8 57 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CB9918E2B0, 16 bytes long.
Data: <P Q > 50 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CB9918E0D0, 16 bytes long.
Data: <0 Q > 30 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CB9918D590, 16 bytes long.
Data: < Q > E0 02 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CB9918E080, 16 bytes long.
Data: < Q > 10 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CB9918E120, 16 bytes long.
Data: <p Q > 70 04 51 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CB9918D810, 16 bytes long.
Data: < O > 18 C0 4F E7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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