Task 38639630
| Name | shp2_A01_A05_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND5932_0 |
| Workunit | 31587155 |
| Created | 30 Apr 2026, 22:34:43 UTC |
| Sent | 30 Apr 2026, 22:34:57 UTC |
| Report deadline | 5 May 2026, 22:34:57 UTC |
| Received | 2 May 2026, 8:57:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651994 |
| Run time | 4 hours 41 min 34 sec |
| CPU time | 4 hours 36 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 50,489.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 922.54 MB |
| Peak swap size | 13.35 GB |
| Peak disk usage | 4.22 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:08:06 (8264): wrapper (7.9.26016): starting
06:08:06 (8264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
06:08:08 (8264): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:08:08 (8264): 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:\Boinc\004\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:\Boinc\004\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.
tar: run.log: file changed as we read it
10:53:09 (8264): C:/Windows/system32/cmd.exe exited; CPU time 16588.703125
10:53:09 (8264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 509085587 bytes.
Dumping objects ->
{3835556} normal block at 0x000001CB1D2549F0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835545} normal block at 0x000001CB1F0A5CE0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835534} normal block at 0x000001CB1F0A5C80, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835523} normal block at 0x000001CB1F0A51A0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835512} normal block at 0x000001CB1F0A6160, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835481} normal block at 0x000001CB1D254440, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835470} normal block at 0x000001CB1D2AD750, 140 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) : {3835467} normal block at 0x000001CB1D24AE90, 8 bytes long.
Data: < t Ë > 00 00 74 1D CB 01 00 00
{3834691} normal block at 0x000001CB1D2AD270, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001CB1D24A990, 8 bytes long.
Data: < I Ë > 20 49 0E 1F CB 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CB1D2452B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CB1D2462A0, 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 0x000001CB1D254FF0, 16 bytes long.
Data: <È^% Ë > C8 5E 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CB1D255180, 16 bytes long.
Data: < ^% Ë > A0 5E 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CB1D250810, 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 0x000001CB1D255680, 16 bytes long.
Data: <x^% Ë > 78 5E 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CB1D255720, 16 bytes long.
Data: <P^% Ë > 50 5E 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CB1D255540, 16 bytes long.
Data: <(^% Ë > 28 5E 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CB1D255950, 16 bytes long.
Data: < ^% Ë > 00 5E 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CB1D254750, 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 0x000001CB1D255900, 16 bytes long.
Data: <hò# Ë > 68 F2 23 1D CB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CB1D2505D0, 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 0x000001CB1D254FA0, 16 bytes long.
Data: <@ò# Ë > 40 F2 23 1D CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CB1D255040, 16 bytes long.
Data: < ò# Ë > 18 F2 23 1D CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB1D255AE0, 16 bytes long.
Data: <ðñ# Ë > F0 F1 23 1D CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CB1D255270, 16 bytes long.
Data: <Èñ# Ë > C8 F1 23 1D CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CB1D254F00, 16 bytes long.
Data: < ñ# Ë > A0 F1 23 1D CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CB1D254E10, 16 bytes long.
Data: <xñ# Ë > 78 F1 23 1D CB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CB1D250570, 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 0x000001CB1D255450, 16 bytes long.
Data: <Pñ# Ë > 50 F1 23 1D CB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CB1D23F150, 320 bytes long.
Data: <PT% Ë p % Ë > 50 54 25 1D CB 01 00 00 70 05 25 1D CB 01 00 00
{277} normal block at 0x000001CB1D255770, 16 bytes long.
Data: <à]% Ë > E0 5D 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB1D254BE0, 16 bytes long.
Data: <¸]% Ë > B8 5D 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CB1D250450, 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 0x000001CB1D255860, 16 bytes long.
Data: < ]% Ë > 90 5D 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CB1D2503F0, 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 0x000001CB1D254D70, 16 bytes long.
Data: <Ø\% Ë > D8 5C 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CB1D2558B0, 16 bytes long.
Data: <°\% Ë > B0 5C 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CB1D254EB0, 16 bytes long.
Data: < \% Ë > 88 5C 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CB1D255220, 16 bytes long.
Data: <`\% Ë > 60 5C 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CB1D2553B0, 16 bytes long.
Data: <8\% Ë > 38 5C 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CB1D254DC0, 16 bytes long.
Data: < \% Ë > 10 5C 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB1D2554A0, 16 bytes long.
Data: <pF% Ë > 70 46 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CB1D254670, 40 bytes long.
Data: < T% Ë @D% Ë > A0 54 25 1D CB 01 00 00 40 44 25 1D CB 01 00 00
{263} normal block at 0x000001CB1D254E60, 16 bytes long.
Data: <ð[% Ë > F0 5B 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB1D255A90, 16 bytes long.
Data: <È[% Ë > C8 5B 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CB1D250C90, 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 0x000001CB1D255400, 16 bytes long.
Data: < [% Ë > A0 5B 25 1D CB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CB1D255BA0, 992 bytes long.
Data: < T% Ë % Ë > 00 54 25 1D CB 01 00 00 90 0C 25 1D CB 01 00 00
{95} normal block at 0x000001CB1D2502D0, 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 0x000001CB1D24B390, 16 bytes long.
Data: < ä# Ë > 90 E4 23 1D CB 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001CB1D23E490, 40 bytes long.
Data: < ³$ Ë Ð % Ë > 90 B3 24 1D CB 01 00 00 D0 02 25 1D CB 01 00 00
{72} normal block at 0x000001CB1D24ADF0, 16 bytes long.
Data: < ê)É÷ > 80 EA 29 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CB1D24ADA0, 16 bytes long.
Data: <@é)É÷ > 40 E9 29 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CB1D24B2A0, 16 bytes long.
Data: <øW&É÷ > F8 57 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CB1D24B7F0, 16 bytes long.
Data: <ØW&É÷ > D8 57 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CB1D24B570, 16 bytes long.
Data: <P &É÷ > 50 04 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CB1D24AF80, 16 bytes long.
Data: <0 &É÷ > 30 04 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CB1D24B0C0, 16 bytes long.
Data: <à &É÷ > E0 02 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CB1D24ABC0, 16 bytes long.
Data: < &É÷ > 10 04 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CB1D24B070, 16 bytes long.
Data: <p &É÷ > 70 04 26 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CB1D24AFD0, 16 bytes long.
Data: < À$É÷ > 18 C0 24 C9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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