Task 38615958
| Name | HIF2A_2_A09_A10_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND3721_0 |
| Workunit | 31568088 |
| Created | 17 Apr 2026, 17:56:13 UTC |
| Sent | 17 Apr 2026, 18:03:16 UTC |
| Report deadline | 22 Apr 2026, 18:03:16 UTC |
| Received | 18 Apr 2026, 20:54:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649732 |
| Run time | 4 hours 14 min 3 sec |
| CPU time | 4 hours 10 min 34 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 | 440.01 MB |
| Peak swap size | 6.60 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:38:54 (10576): wrapper (7.9.26016): starting
12:38:54 (10576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
12:38:55 (10576): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:38:55 (10576): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835095} normal block at 0x000001F40C3757D0, 8 bytes long.
Data: < 5 > 00 00 35 0C F4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001F40C3D96C0, 1080 bytes long.
Data: < ] D > E8 5D 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F40C37F830, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:29:59 (24980): wrapper (7.9.26016): starting
14:29:59 (24980): 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
16:53:33 (24980): C:/Windows/system32/cmd.exe exited; CPU time 8510.500000
16:53:33 (24980): 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: 134406170 bytes.
Dumping objects ->
{1536} normal block at 0x0000017DF307A090, 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 0x0000017DF307A790, 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 0x0000017DF307A6B0, 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 0x0000017DF307A170, 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 0x0000017DF307A560, 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 0x0000017DF3066240, 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 0x0000017DF30814A0, 8 bytes long.
Data: < } > 00 00 02 F3 7D 01 00 00
{298} normal block at 0x0000017DF3080C30, 8 bytes long.
Data: < } > 10 02 08 F3 7D 01 00 00
{289} normal block at 0x0000017DF306ADC0, 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 0x0000017DF3080CD0, 16 bytes long.
Data: <h/ } > 68 2F 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017DF3080C80, 16 bytes long.
Data: <@/ } > 40 2F 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017DF307C1A0, 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 0x0000017DF3080AA0, 16 bytes long.
Data: < / } > 18 2F 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017DF3081450, 16 bytes long.
Data: < . } > F0 2E 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017DF3080A50, 16 bytes long.
Data: < . } > C8 2E 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017DF3080910, 16 bytes long.
Data: < . } > A0 2E 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017DF307A640, 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 0x0000017DF3081680, 16 bytes long.
Data: <8 } > 38 BA 06 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017DF307B720, 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 0x0000017DF3081040, 16 bytes long.
Data: < } > 10 BA 06 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000017DF30813B0, 16 bytes long.
Data: < } > E8 B9 06 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017DF3081590, 16 bytes long.
Data: < } > C0 B9 06 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017DF3080BE0, 16 bytes long.
Data: < } > 98 B9 06 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000017DF3080AF0, 16 bytes long.
Data: <p } > 70 B9 06 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017DF30815E0, 16 bytes long.
Data: <H } > 48 B9 06 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017DF307BF00, 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 0x0000017DF3080FA0, 16 bytes long.
Data: < } > 20 B9 06 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017DF306B920, 320 bytes long.
Data: < } } > A0 0F 08 F3 7D 01 00 00 00 BF 07 F3 7D 01 00 00
{268} normal block at 0x0000017DF3080E10, 16 bytes long.
Data: < . } > 80 2E 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017DF3081310, 16 bytes long.
Data: <X. } > 58 2E 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017DF307C140, 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 0x0000017DF3081270, 16 bytes long.
Data: <0. } > 30 2E 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017DF307C200, 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 0x0000017DF30812C0, 16 bytes long.
Data: <x- } > 78 2D 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000017DF3081400, 16 bytes long.
Data: <P- } > 50 2D 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017DF30810E0, 16 bytes long.
Data: <(- } > 28 2D 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017DF3081360, 16 bytes long.
Data: < - } > 00 2D 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000017DF3080B40, 16 bytes long.
Data: < , } > D8 2C 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017DF3080EB0, 16 bytes long.
Data: < , } > B0 2C 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000017DF3080FF0, 16 bytes long.
Data: < } > D0 A5 07 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000017DF307A5D0, 40 bytes long.
Data: < } @b } > F0 0F 08 F3 7D 01 00 00 40 62 06 F3 7D 01 00 00
{254} normal block at 0x0000017DF30814F0, 16 bytes long.
Data: < , } > 90 2C 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000017DF3081770, 16 bytes long.
Data: <h, } > 68 2C 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000017DF307C380, 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 0x0000017DF3080A00, 16 bytes long.
Data: <@, } > 40 2C 08 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000017DF3082C40, 992 bytes long.
Data: < } } > 00 0A 08 F3 7D 01 00 00 80 C3 07 F3 7D 01 00 00
{86} normal block at 0x0000017DF307BA20, 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 0x0000017DF3075550, 16 bytes long.
Data: < } > C0 A2 07 F3 7D 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000017DF307A2C0, 40 bytes long.
Data: <PU } } > 50 55 07 F3 7D 01 00 00 20 BA 07 F3 7D 01 00 00
{63} normal block at 0x0000017DF3075D20, 16 bytes long.
Data: < V > 80 EA 93 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017DF3075780, 16 bytes long.
Data: <@ V > 40 E9 93 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000017DF3075410, 16 bytes long.
Data: < W V > F8 57 90 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000017DF3075C30, 16 bytes long.
Data: < W V > D8 57 90 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000017DF3075F50, 16 bytes long.
Data: <P V > 50 04 90 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000017DF3075BE0, 16 bytes long.
Data: <0 V > 30 04 90 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000017DF3075910, 16 bytes long.
Data: < V > E0 02 90 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000017DF3075B90, 16 bytes long.
Data: < V > 10 04 90 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000017DF3075F00, 16 bytes long.
Data: <p V > 70 04 90 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000017DF3075C80, 16 bytes long.
Data: < V > 18 C0 8E 56 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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