Task 38622515
| Name | hif2a_A39_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND6494_0 |
| Workunit | 31573259 |
| Created | 20 Apr 2026, 19:06:32 UTC |
| Sent | 20 Apr 2026, 19:06:34 UTC |
| Report deadline | 25 Apr 2026, 19:06:34 UTC |
| Received | 20 Apr 2026, 22:45:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 598310 |
| Run time | 3 hours 18 min 3 sec |
| CPU time | 3 hours 13 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,444.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 451.21 MB |
| Peak swap size | 6.39 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:27:49 (4796): wrapper (7.9.26016): starting
12:27:49 (4796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A05_0.pdb
QB_A39_A05_0.xml
QB_A39_A05.inpcrd
QB_A39_A05_input.yaml
QB_A39_A05.pdb
QB_A39_A05.prmtop
QB_A39_A05_sys.xml
run.bat
run.sh
12:27:50 (4796): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:27:50 (4796): 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\3\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\3\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.
tar: run.log: file changed as we read it
15:44:43 (4796): C:/Windows/system32/cmd.exe exited; CPU time 11599.640625
15:44:43 (4796): 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: 209912351 bytes.
Dumping objects ->
{3835199} normal block at 0x000001B8883ACC00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835188} normal block at 0x000001B8883ACE30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835177} normal block at 0x000001B8883AC420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835166} normal block at 0x000001B8868B4E50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835155} normal block at 0x000001B8868B4DE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835124} normal block at 0x000001B8883F5080, 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) : {3835111} normal block at 0x000001B8868AD590, 8 bytes long.
Data: < , ¸ > 00 00 2C 88 B8 01 00 00
{3833959} normal block at 0x000001B8868AD310, 8 bytes long.
Data: <°Ø‰†¸ > B0 D8 89 86 B8 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B8868A16A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B8868A2450, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001B8868B6220, 16 bytes long.
Data: <Èi‹†¸ > C8 69 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B8868B63B0, 16 bytes long.
Data: < i‹†¸ > A0 69 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B8868AFA00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001B8868B5C30, 16 bytes long.
Data: <xi‹†¸ > 78 69 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B8868B6400, 16 bytes long.
Data: <Pi‹†¸ > 50 69 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B8868B5B40, 16 bytes long.
Data: <(i‹†¸ > 28 69 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B8868B56E0, 16 bytes long.
Data: < i‹†¸ > 00 69 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B8868B48A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001B8868B5AA0, 16 bytes long.
Data: < +Š†¸ > 08 2B 8A 86 B8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B8868AFD00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001B8868B6180, 16 bytes long.
Data: <à*Š†¸ > E0 2A 8A 86 B8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B8868B5AF0, 16 bytes long.
Data: <¸*Š†¸ > B8 2A 8A 86 B8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B8868B5F50, 16 bytes long.
Data: < *Š†¸ > 90 2A 8A 86 B8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B8868B6130, 16 bytes long.
Data: <h*Š†¸ > 68 2A 8A 86 B8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B8868B5BE0, 16 bytes long.
Data: <@*Š†¸ > 40 2A 8A 86 B8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B8868B6090, 16 bytes long.
Data: < *Š†¸ > 18 2A 8A 86 B8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B8868AF820, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001B8868B5960, 16 bytes long.
Data: <ð)Š†¸ > F0 29 8A 86 B8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B8868A29F0, 320 bytes long.
Data: <`Y‹†¸ øŠ†¸ > 60 59 8B 86 B8 01 00 00 20 F8 8A 86 B8 01 00 00
{275} normal block at 0x000001B8868B5D20, 16 bytes long.
Data: <àh‹†¸ > E0 68 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B8868B6310, 16 bytes long.
Data: <¸h‹†¸ > B8 68 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B8868AF700, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001B8868B60E0, 16 bytes long.
Data: < h‹†¸ > 90 68 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B8868AFAC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001B8868B6040, 16 bytes long.
Data: <Øg‹†¸ > D8 67 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B8868B5910, 16 bytes long.
Data: <°g‹†¸ > B0 67 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B8868B58C0, 16 bytes long.
Data: < g‹†¸ > 88 67 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B8868B5CD0, 16 bytes long.
Data: <`g‹†¸ > 60 67 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B8868B62C0, 16 bytes long.
Data: <8g‹†¸ > 38 67 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B8868B5820, 16 bytes long.
Data: < g‹†¸ > 10 67 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B8868B5B90, 16 bytes long.
Data: <ÀN‹†¸ > C0 4E 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B8868B4EC0, 40 bytes long.
Data: < [‹†¸ P? ¸ > 90 5B 8B 86 B8 01 00 00 80 50 3F 88 B8 01 00 00
{261} normal block at 0x000001B8868B5F00, 16 bytes long.
Data: <ðf‹†¸ > F0 66 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B8868B6540, 16 bytes long.
Data: <Èf‹†¸ > C8 66 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B8868AFD60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001B8868B6590, 16 bytes long.
Data: < f‹†¸ > A0 66 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B8868B66A0, 992 bytes long.
Data: < e‹†¸ `ýŠ†¸ > 90 65 8B 86 B8 01 00 00 60 FD 8A 86 B8 01 00 00
{93} normal block at 0x000001B8868AF4C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001B8868ADC20, 16 bytes long.
Data: < M‹†¸ > 00 4D 8B 86 B8 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001B8868B4D00, 40 bytes long.
Data: < ÜŠ†¸ ÀôŠ†¸ > 20 DC 8A 86 B8 01 00 00 C0 F4 8A 86 B8 01 00 00
{70} normal block at 0x000001B8868AD400, 16 bytes long.
Data: < ês•÷ > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B8868ADAE0, 16 bytes long.
Data: <@és•÷ > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B8868ADEF0, 16 bytes long.
Data: <øWp•÷ > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B8868ADEA0, 16 bytes long.
Data: <ØWp•÷ > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B8868ADA90, 16 bytes long.
Data: <P p•÷ > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B8868AD9F0, 16 bytes long.
Data: <0 p•÷ > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B8868ADB80, 16 bytes long.
Data: <à p•÷ > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B8868ADBD0, 16 bytes long.
Data: < p•÷ > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B8868ADD60, 16 bytes long.
Data: <p p•÷ > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B8868ADF40, 16 bytes long.
Data: < Àn•÷ > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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