Task 38622403
| Name | p38_A05_A13_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND8950_1 |
| Workunit | 31572164 |
| Created | 20 Apr 2026, 17:39:55 UTC |
| Sent | 20 Apr 2026, 17:40:07 UTC |
| Report deadline | 25 Apr 2026, 17:40:07 UTC |
| Received | 21 Apr 2026, 13:10:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 533156 |
| Run time | 8 hours 7 min 14 sec |
| CPU time | 5 hours 20 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,033.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 716.72 MB |
| Peak swap size | 8.21 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:09:11 (74736): wrapper (7.9.26016): starting
20:09:11 (74736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
20:09:13 (74736): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:09:13 (74736): 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\9\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\9\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835180} normal block at 0x0000029078BE3830, 8 bytes long.
Data: < yz > 00 00 79 7A 90 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000029078BCC470, 1080 bytes long.
Data: < > F4 F6 00 00 CD CD CD CD A8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000029078BCFD90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:00:01 (57668): wrapper (7.9.26016): starting
08:00:01 (57668): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:07:41 (57668): C:/Windows/system32/cmd.exe exited; CPU time 14583.562500
14:07:41 (57668): 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: 525936494 bytes.
Dumping objects ->
{1611} normal block at 0x000001C766FA0240, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1600} normal block at 0x000001C766FA06A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1589} normal block at 0x000001C766FA0710, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1578} normal block at 0x000001C766FA0160, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1567} normal block at 0x000001C766FA04E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1536} normal block at 0x000001C766FA1870, 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) : {1523} normal block at 0x000001C766FA7D90, 8 bytes long.
Data: < Fj > 00 00 46 6A C7 01 00 00
{308} normal block at 0x000001C766FA86F0, 8 bytes long.
Data: < f > E0 9A FA 66 C7 01 00 00
{299} normal block at 0x000001C766FA17E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001C766FA7FC0, 16 bytes long.
Data: < y f > C8 79 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C766FA82E0, 16 bytes long.
Data: < y f > A0 79 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C766FA2820, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001C766FA7CA0, 16 bytes long.
Data: <xy f > 78 79 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C766FA84C0, 16 bytes long.
Data: <Py f > 50 79 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C766FA8510, 16 bytes long.
Data: <(y f > 28 79 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C766FA7D40, 16 bytes long.
Data: < y f > 00 79 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C766FA0630, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001C766FA7F70, 16 bytes long.
Data: <x f > 78 17 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C766FA2400, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001C766FA8830, 16 bytes long.
Data: <P f > 50 17 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C766FA7DE0, 16 bytes long.
Data: <( f > 28 17 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C766FA8A10, 16 bytes long.
Data: < f > 00 17 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C766FA7F20, 16 bytes long.
Data: < f > D8 16 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C766FA8420, 16 bytes long.
Data: < f > B0 16 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C766FA89C0, 16 bytes long.
Data: < f > 88 16 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C766FA27C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001C766FA7C00, 16 bytes long.
Data: <` f > 60 16 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C766FA1660, 320 bytes long.
Data: < | f ' f > 00 7C FA 66 C7 01 00 00 C0 27 FA 66 C7 01 00 00
{278} normal block at 0x000001C766FA7BB0, 16 bytes long.
Data: < x f > E0 78 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C766FA8560, 16 bytes long.
Data: < x f > B8 78 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C766FA1CE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001C766FA8970, 16 bytes long.
Data: < x f > 90 78 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C766FA1C20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001C766FA7B60, 16 bytes long.
Data: < w f > D8 77 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C766FA7CF0, 16 bytes long.
Data: < w f > B0 77 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C766FA8790, 16 bytes long.
Data: < w f > 88 77 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C766FA88D0, 16 bytes long.
Data: <`w f > 60 77 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C766FA3200, 16 bytes long.
Data: <8w f > 38 77 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C766FA3110, 16 bytes long.
Data: < w f > 10 77 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C766FA3070, 16 bytes long.
Data: <P f > 50 05 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C766FA0550, 40 bytes long.
Data: <p0 f p f > 70 30 FA 66 C7 01 00 00 70 18 FA 66 C7 01 00 00
{264} normal block at 0x000001C766FA2DA0, 16 bytes long.
Data: < v f > F0 76 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C766FA3700, 16 bytes long.
Data: < v f > C8 76 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C766FA2700, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001C766FA3660, 16 bytes long.
Data: < v f > A0 76 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C766FA76A0, 992 bytes long.
Data: <`6 f ' f > 60 36 FA 66 C7 01 00 00 00 27 FA 66 C7 01 00 00
{96} normal block at 0x000001C766FA1E60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001C766FA2DF0, 16 bytes long.
Data: < f > B0 02 FA 66 C7 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001C766FA02B0, 40 bytes long.
Data: < - f ` f > F0 2D FA 66 C7 01 00 00 60 1E FA 66 C7 01 00 00
{73} normal block at 0x000001C766FA29E0, 16 bytes long.
Data: < C > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C766FA3430, 16 bytes long.
Data: <@ C > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C766FA2990, 16 bytes long.
Data: < W C > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C766FA35C0, 16 bytes long.
Data: < W C > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C766FA2E40, 16 bytes long.
Data: <P C > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C766FA3250, 16 bytes long.
Data: <0 C > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C766FA2F30, 16 bytes long.
Data: < C > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C766FA32A0, 16 bytes long.
Data: < C > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C766FA2C60, 16 bytes long.
Data: <p C > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C766FA2B70, 16 bytes long.
Data: < C > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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