Task 38622670
| Name | hif2a_A28_A04_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND3116_0 |
| Workunit | 31573389 |
| Created | 20 Apr 2026, 21:08:40 UTC |
| Sent | 20 Apr 2026, 21:08:45 UTC |
| Report deadline | 25 Apr 2026, 21:08:45 UTC |
| Received | 22 Apr 2026, 18:01:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649732 |
| Run time | 4 hours 31 min 11 sec |
| CPU time | 4 hours 26 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 54,075.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 439.86 MB |
| Peak swap size | 6.61 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:58:54 (17964): wrapper (7.9.26016): starting
22:58:54 (17964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
22:58:55 (17964): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:58:55 (17964): 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\13\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\13\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) : {3835095} normal block at 0x000001BD2DA157B0, 8 bytes long.
Data: < - > 00 00 9D 2D BD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001BD2DA0ADA0, 1080 bytes long.
Data: < # > C0 23 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001BD2DA1F730, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:10:43 (14568): wrapper (7.9.26016): starting
12:10:43 (14568): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:00:19 (14568): C:/Windows/system32/cmd.exe exited; CPU time 6458.015625
14:00:19 (14568): 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: 102999951 bytes.
Dumping objects ->
{1536} normal block at 0x0000022FEADCB280, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x0000022FEADCB3D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1514} normal block at 0x0000022FEADCB210, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1503} normal block at 0x0000022FEADCB440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1492} normal block at 0x0000022FEADCAF70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1461} normal block at 0x0000022FEADBB680, 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) : {1448} normal block at 0x0000022FEADD28E0, 8 bytes long.
Data: < / > 00 00 D6 EA 2F 02 00 00
{298} normal block at 0x0000022FEADD1D50, 8 bytes long.
Data: < A / > B0 41 DD EA 2F 02 00 00
{289} normal block at 0x0000022FEADD1B10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000022FEADD2930, 16 bytes long.
Data: < @ / > B8 40 DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022FEADD2A70, 16 bytes long.
Data: < @ / > 90 40 DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022FEADCCE40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000022FEADD2A20, 16 bytes long.
Data: <h@ / > 68 40 DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022FEADD22F0, 16 bytes long.
Data: <@@ / > 40 40 DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022FEADD27F0, 16 bytes long.
Data: < @ / > 18 40 DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022FEADD1C10, 16 bytes long.
Data: < ? / > F0 3F DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022FEADCB360, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000022FEADD1F30, 16 bytes long.
Data: < / > A8 1A DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022FEADCCD80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000022FEADD2B10, 16 bytes long.
Data: < / > 80 1A DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022FEADD1FD0, 16 bytes long.
Data: <X / > 58 1A DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022FEADD2070, 16 bytes long.
Data: <0 / > 30 1A DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022FEADD2750, 16 bytes long.
Data: < / > 08 1A DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022FEADD2B60, 16 bytes long.
Data: < / > E0 19 DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022FEADD2610, 16 bytes long.
Data: < / > B8 19 DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022FEADCD020, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000022FEADD2200, 16 bytes long.
Data: < / > 90 19 DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022FEADD1990, 320 bytes long.
Data: < " / / > 00 22 DD EA 2F 02 00 00 20 D0 DC EA 2F 02 00 00
{268} normal block at 0x0000022FEADD23E0, 16 bytes long.
Data: < ? / > D0 3F DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022FEADD27A0, 16 bytes long.
Data: < ? / > A8 3F DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022FEADCCC00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000022FEADD2160, 16 bytes long.
Data: < ? / > 80 3F DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022FEADCC9C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000022FEADD2840, 16 bytes long.
Data: < > / > C8 3E DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022FEADD25C0, 16 bytes long.
Data: < > / > A0 3E DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022FEADD2700, 16 bytes long.
Data: <x> / > 78 3E DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022FEADD2890, 16 bytes long.
Data: <P> / > 50 3E DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022FEADD2AC0, 16 bytes long.
Data: <(> / > 28 3E DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022FEADD2020, 16 bytes long.
Data: < > / > 00 3E DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022FEADD26B0, 16 bytes long.
Data: < / > C0 B0 DC EA 2F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022FEADCB0C0, 40 bytes long.
Data: < & / / > B0 26 DD EA 2F 02 00 00 80 B6 DB EA 2F 02 00 00
{254} normal block at 0x0000022FEADD2660, 16 bytes long.
Data: < = / > E0 3D DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022FEADD1D00, 16 bytes long.
Data: < = / > B8 3D DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000022FEADCCEA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000022FEADD2390, 16 bytes long.
Data: < = / > 90 3D DD EA 2F 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000022FEADD3D90, 992 bytes long.
Data: < # / / > 90 23 DD EA 2F 02 00 00 A0 CE DC EA 2F 02 00 00
{86} normal block at 0x0000022FEADCD260, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000022FEADC66A0, 16 bytes long.
Data: < / > 00 AF DC EA 2F 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000022FEADCAF00, 40 bytes long.
Data: < f / ` / > A0 66 DC EA 2F 02 00 00 60 D2 DC EA 2F 02 00 00
{63} normal block at 0x0000022FEADC6740, 16 bytes long.
Data: < > 80 EA DF 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022FEADC63D0, 16 bytes long.
Data: <@ > 40 E9 DF 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022FEADC6D80, 16 bytes long.
Data: < W > F8 57 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022FEADC6650, 16 bytes long.
Data: < W > D8 57 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022FEADC6BF0, 16 bytes long.
Data: <P > 50 04 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022FEADC6CE0, 16 bytes long.
Data: <0 > 30 04 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022FEADC6BA0, 16 bytes long.
Data: < > E0 02 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022FEADC6AB0, 16 bytes long.
Data: < > 10 04 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000022FEADC62E0, 16 bytes long.
Data: <p > 70 04 DC 01 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000022FEADC6380, 16 bytes long.
Data: < > 18 C0 DA 01 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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