Task 38628190
| Name | p38_2_A14_A01_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND5981_1 |
| Workunit | 31577648 |
| Created | 24 Apr 2026, 16:46:19 UTC |
| Sent | 24 Apr 2026, 16:46:32 UTC |
| Report deadline | 29 Apr 2026, 16:46:32 UTC |
| Received | 24 Apr 2026, 22:22:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650843 |
| Run time | 4 hours 52 min 15 sec |
| CPU time | 4 hours 48 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,187.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 676.73 MB |
| Peak swap size | 8.38 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:47:48 (10544): wrapper (7.9.26016): starting
12:47:48 (10544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A01_0.pdb
QB_A14_A01_0.xml
QB_A14_A01.inpcrd
QB_A14_A01_input.yaml
QB_A14_A01.pdb
QB_A14_A01.prmtop
QB_A14_A01_sys.xml
run.bat
run.sh
12:47:49 (10544): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:47:49 (10544): 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\19\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\19\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.
13:29:31 (20372): wrapper (7.9.26016): starting
13:29:31 (20372): 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\19\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:21:45 (20372): C:/Windows/system32/cmd.exe exited; CPU time 17281.906250
18:21:45 (20372): 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: 288204535 bytes.
Dumping objects ->
{1571} normal block at 0x0000020CD5A23860, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x0000020CD5A23940, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x0000020CD5A23F60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1538} normal block at 0x0000020CD5A23DA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1527} normal block at 0x0000020CD5A238D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1496} normal block at 0x0000020CD5A10620, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1485} normal block at 0x0000020CD5A0B3C0, 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) : {1482} normal block at 0x0000020CD5A244C0, 8 bytes long.
Data: < > 00 00 F1 D5 0C 02 00 00
{889} normal block at 0x0000020CD5A20660, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x0000020CD5A25370, 8 bytes long.
Data: <PX > 50 58 A2 D5 0C 02 00 00
{298} normal block at 0x0000020CD5A12380, 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 0x0000020CD5A24AB0, 16 bytes long.
Data: <XW > 58 57 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020CD5A24D30, 16 bytes long.
Data: <0W > 30 57 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020CD5A21670, 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 0x0000020CD5A24F60, 16 bytes long.
Data: < W > 08 57 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020CD5A24830, 16 bytes long.
Data: < V > E0 56 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020CD5A245B0, 16 bytes long.
Data: < V > B8 56 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020CD5A24A10, 16 bytes long.
Data: < V > 90 56 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020CD5A23E10, 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 0x0000020CD5A24BA0, 16 bytes long.
Data: <X > 58 B3 A0 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020CD5A20EF0, 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 0x0000020CD5A24EC0, 16 bytes long.
Data: <0 > 30 B3 A0 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020CD5A24650, 16 bytes long.
Data: < > 08 B3 A0 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020CD5A25230, 16 bytes long.
Data: < > E0 B2 A0 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020CD5A24D80, 16 bytes long.
Data: < > B8 B2 A0 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020CD5A253C0, 16 bytes long.
Data: < > 90 B2 A0 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020CD5A24970, 16 bytes long.
Data: <h > 68 B2 A0 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020CD5A20A70, 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 0x0000020CD5A24790, 16 bytes long.
Data: <@ > 40 B2 A0 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020CD5A0B240, 320 bytes long.
Data: < G p > 90 47 A2 D5 0C 02 00 00 70 0A A2 D5 0C 02 00 00
{277} normal block at 0x0000020CD5A24560, 16 bytes long.
Data: <pV > 70 56 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020CD5A246F0, 16 bytes long.
Data: <HV > 48 56 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020CD5A21370, 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 0x0000020CD5A247E0, 16 bytes long.
Data: < V > 20 56 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020CD5A216D0, 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 0x0000020CD5A24FB0, 16 bytes long.
Data: <hU > 68 55 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020CD5A24510, 16 bytes long.
Data: <@U > 40 55 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020CD5A25190, 16 bytes long.
Data: < U > 18 55 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020CD5A24F10, 16 bytes long.
Data: < T > F0 54 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020CD5A25320, 16 bytes long.
Data: < T > C8 54 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020CD5A24600, 16 bytes long.
Data: < T > A0 54 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020CD5A251E0, 16 bytes long.
Data: < > > F0 3E A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020CD5A23EF0, 40 bytes long.
Data: < Q > E0 51 A2 D5 0C 02 00 00 20 06 A1 D5 0C 02 00 00
{263} normal block at 0x0000020CD5A250A0, 16 bytes long.
Data: < T > 80 54 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020CD5A24470, 16 bytes long.
Data: <XT > 58 54 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020CD5A20D10, 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 0x0000020CD5A24DD0, 16 bytes long.
Data: <0T > 30 54 A2 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020CD5A25430, 992 bytes long.
Data: < M > D0 4D A2 D5 0C 02 00 00 10 0D A2 D5 0C 02 00 00
{95} normal block at 0x0000020CD5A21310, 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 0x0000020CD5A1DBD0, 16 bytes long.
Data: <P > 50 F1 A0 D5 0C 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000020CD5A0F150, 40 bytes long.
Data: < > D0 DB A1 D5 0C 02 00 00 10 13 A2 D5 0C 02 00 00
{72} normal block at 0x0000020CD5A1DB80, 16 bytes long.
Data: < | > 80 EA A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020CD5A1CFF0, 16 bytes long.
Data: <@ | > 40 E9 A4 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020CD5A1DAE0, 16 bytes long.
Data: < W | > F8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020CD5A1D220, 16 bytes long.
Data: < W | > D8 57 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020CD5A1DA90, 16 bytes long.
Data: <P | > 50 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020CD5A1D720, 16 bytes long.
Data: <0 | > 30 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020CD5A1D310, 16 bytes long.
Data: < | > E0 02 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020CD5A1D2C0, 16 bytes long.
Data: < | > 10 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020CD5A1DC70, 16 bytes long.
Data: <p | > 70 04 A1 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020CD5A1D9F0, 16 bytes long.
Data: < | > 18 C0 9F 7C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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