Task 38641618
| Name | tnks2_A27_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND1181_1 |
| Workunit | 31588528 |
| Created | 3 May 2026, 0:04:25 UTC |
| Sent | 3 May 2026, 0:04:32 UTC |
| Report deadline | 8 May 2026, 0:04:32 UTC |
| Received | 3 May 2026, 8:06:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 156955 |
| Run time | 4 hours 24 min 36 sec |
| CPU time | 4 hours 11 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,244.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 549.84 MB |
| Peak swap size | 8.24 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
05:42:03 (29512): wrapper (7.9.26016): starting
05:42:03 (29512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
05:42:04 (29512): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:42:04 (29512): 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 'D:\Boinc_data\slots\4\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 'D:\Boinc_data\slots\4\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
10:05:27 (29512): C:/Windows/system32/cmd.exe exited; CPU time 15087.593750
10:05:27 (29512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 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: 327147785 bytes.
Dumping objects ->
{3835307} normal block at 0x000001EFFBDA6F70, 48 bytes long.
Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835296} normal block at 0x000001EFFD925410, 32 bytes long.
Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835285} normal block at 0x000001EFFD925050, 32 bytes long.
Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74
{3835274} normal block at 0x000001EFFD925E30, 32 bytes long.
Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835263} normal block at 0x000001EFFD925BF0, 32 bytes long.
Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F
{3835232} normal block at 0x000001EFFBDA6E20, 48 bytes long.
Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61
{3835221} normal block at 0x000001EFFD8EE450, 102 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) : {3835218} normal block at 0x000001EFFBD77690, 8 bytes long.
Data: < Ÿýï > 00 00 9F FD EF 01 00 00
{3834570} normal block at 0x000001EFFD8EE920, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001EFFBD77640, 8 bytes long.
Data: <°ä}ýï > B0 E4 7D FD EF 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EFFBD81AB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EFFBD7D690, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001EFFBD82F00, 16 bytes long.
Data: <ØAØûï > D8 41 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EFFBD82D70, 16 bytes long.
Data: <°AØûï > B0 41 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001EFFBD7C450, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001EFFBD82D20, 16 bytes long.
Data: < AØûï > 88 41 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001EFFBD82C80, 16 bytes long.
Data: <`AØûï > 60 41 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EFFBD83860, 16 bytes long.
Data: <8AØûï > 38 41 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EFFBD837C0, 16 bytes long.
Data: < AØûï > 10 41 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EFFBD7DB20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001EFFBD82F50, 16 bytes long.
Data: < )Øûï > 88 29 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EFFBD7C3F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001EFFBD82C30, 16 bytes long.
Data: <`)Øûï > 60 29 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EFFBD83270, 16 bytes long.
Data: <8)Øûï > 38 29 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EFFBD83770, 16 bytes long.
Data: < )Øûï > 10 29 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EFFBD82EB0, 16 bytes long.
Data: <è(Øûï > E8 28 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EFFBD82B40, 16 bytes long.
Data: <À(Øûï > C0 28 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EFFBD82DC0, 16 bytes long.
Data: < (Øûï > 98 28 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EFFBD7C030, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001EFFBD82E60, 16 bytes long.
Data: <p(Øûï > 70 28 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EFFBD82870, 320 bytes long.
Data: <`.Øûï 0À×ûï > 60 2E D8 FB EF 01 00 00 30 C0 D7 FB EF 01 00 00
{274} normal block at 0x000001EFFBD839F0, 16 bytes long.
Data: <ð@Øûï > F0 40 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EFFBD83950, 16 bytes long.
Data: <È@Øûï > C8 40 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EFFBD7C6F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001EFFBD83040, 16 bytes long.
Data: < @Øûï > A0 40 D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EFFBD7BD30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001EFFBD83720, 16 bytes long.
Data: <è?Øûï > E8 3F D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EFFBD83900, 16 bytes long.
Data: <À?Øûï > C0 3F D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EFFBD839A0, 16 bytes long.
Data: < ?Øûï > 98 3F D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EFFBD82CD0, 16 bytes long.
Data: <p?Øûï > 70 3F D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EFFBD82AF0, 16 bytes long.
Data: <H?Øûï > 48 3F D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EFFBD836D0, 16 bytes long.
Data: < ?Øûï > 20 3F D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EFFBD832C0, 16 bytes long.
Data: <ðß×ûï > F0 DF D7 FB EF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EFFBD7DFF0, 40 bytes long.
Data: <À2Øûï nÚûï > C0 32 D8 FB EF 01 00 00 20 6E DA FB EF 01 00 00
{260} normal block at 0x000001EFFBD82E10, 16 bytes long.
Data: < ?Øûï > 00 3F D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EFFBD82BE0, 16 bytes long.
Data: <Ø>Øûï > D8 3E D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EFFBD7C4B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001EFFBD82FF0, 16 bytes long.
Data: <°>Øûï > B0 3E D8 FB EF 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EFFBD83EB0, 992 bytes long.
Data: <ð/Øûï °Ä×ûï > F0 2F D8 FB EF 01 00 00 B0 C4 D7 FB EF 01 00 00
{92} normal block at 0x000001EFFBD7BE50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001EFFBD779B0, 16 bytes long.
Data: <PÝ×ûï > 50 DD D7 FB EF 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001EFFBD7DD50, 40 bytes long.
Data: <°y×ûï P¾×ûï > B0 79 D7 FB EF 01 00 00 50 BE D7 FB EF 01 00 00
{69} normal block at 0x000001EFFBD775F0, 16 bytes long.
Data: < êåhö > 80 EA E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EFFBD772D0, 16 bytes long.
Data: <@éåhö > 40 E9 E5 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EFFBD77910, 16 bytes long.
Data: <øWâhö > F8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EFFBD770F0, 16 bytes long.
Data: <ØWâhö > D8 57 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001EFFBD76F60, 16 bytes long.
Data: <P âhö > 50 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EFFBD778C0, 16 bytes long.
Data: <0 âhö > 30 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EFFBD77320, 16 bytes long.
Data: <à âhö > E0 02 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EFFBD76EC0, 16 bytes long.
Data: < âhö > 10 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EFFBD77730, 16 bytes long.
Data: <p âhö > 70 04 E2 68 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EFFBD76E20, 16 bytes long.
Data: < Ààhö > 18 C0 E0 68 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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