Task 38600902
| Name | MCL1_A26_A28_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND0955_0 |
| Workunit | 31555552 |
| Created | 9 Apr 2026, 8:21:25 UTC |
| Sent | 9 Apr 2026, 8:21:32 UTC |
| Report deadline | 14 Apr 2026, 8:21:32 UTC |
| Received | 9 Apr 2026, 20:09:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603318 |
| Run time | 2 hours 36 min 10 sec |
| CPU time | 2 hours 36 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,735.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 495.66 MB |
| Peak swap size | 12.60 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:36:55 (45060): wrapper (7.9.26016): starting
13:36:55 (45060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A28_0.pdb
QB_A26_A28_0.xml
QB_A26_A28.inpcrd
QB_A26_A28_input.yaml
QB_A26_A28.pdb
QB_A26_A28.prmtop
QB_A26_A28_sys.xml
run.bat
run.sh
13:36:56 (45060): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:36:56 (45060): 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.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:08:12 (45060): C:/Windows/system32/cmd.exe exited; CPU time 9370.562500
16:08:12 (45060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 182572658 bytes.
Dumping objects ->
{3835228} normal block at 0x000001BAEA0D47E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x000001BAEA0D4770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001BAEA0D4D20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835195} normal block at 0x000001BAEA0D4CB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x000001BAEA0D4E00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835153} normal block at 0x000001BAEBE96100, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x000001BAEBEAC7C0, 85 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) : {3835139} normal block at 0x000001BAEA0CA4D0, 8 bytes long.
Data: < Vêº > 00 00 56 EA BA 01 00 00
{3834537} normal block at 0x000001BAEBEAD4E0, 85 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 0x000001BAEA0CA610, 8 bytes long.
Data: < × êº > 00 D7 0B EA BA 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BAEA0C0D70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BAEA0C1FD0, 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 0x000001BAEA0D5CE0, 16 bytes long.
Data: <hf êº > 68 66 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BAEA0D5AB0, 16 bytes long.
Data: <@f êº > 40 66 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BAEA0D12D0, 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 0x000001BAEA0D5FB0, 16 bytes long.
Data: < f êº > 18 66 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BAEA0D6190, 16 bytes long.
Data: <ðe êº > F0 65 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BAEA0D55B0, 16 bytes long.
Data: <Èe êº > C8 65 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BAEA0D58D0, 16 bytes long.
Data: < e êº > A0 65 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BAEA0D4B60, 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 0x000001BAEA0D5C90, 16 bytes long.
Data: <8 êº > 38 07 0C EA BA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BAEA0D0970, 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 0x000001BAEA0D5F60, 16 bytes long.
Data: < êº > 10 07 0C EA BA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BAEA0D5A60, 16 bytes long.
Data: <è êº > E8 06 0C EA BA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BAEA0D60F0, 16 bytes long.
Data: <À êº > C0 06 0C EA BA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BAEA0D5830, 16 bytes long.
Data: < êº > 98 06 0C EA BA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BAEA0D5E70, 16 bytes long.
Data: <p êº > 70 06 0C EA BA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BAEA0D5790, 16 bytes long.
Data: <H êº > 48 06 0C EA BA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BAEA0D0AF0, 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 0x000001BAEA0D60A0, 16 bytes long.
Data: < êº > 20 06 0C EA BA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BAEA0C0620, 320 bytes long.
Data: < ` êº ð êº > A0 60 0D EA BA 01 00 00 F0 0A 0D EA BA 01 00 00
{274} normal block at 0x000001BAEA0D5970, 16 bytes long.
Data: < e êº > 80 65 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BAEA0D5560, 16 bytes long.
Data: <Xe êº > 58 65 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BAEA0D0EB0, 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 0x000001BAEA0D5D30, 16 bytes long.
Data: <0e êº > 30 65 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BAEA0D0CD0, 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 0x000001BAEA0D59C0, 16 bytes long.
Data: <xd êº > 78 64 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BAEA0D5920, 16 bytes long.
Data: <Pd êº > 50 64 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BAEA0D5F10, 16 bytes long.
Data: <(d êº > 28 64 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BAEA0D5510, 16 bytes long.
Data: < d êº > 00 64 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BAEA0D5A10, 16 bytes long.
Data: <Øc êº > D8 63 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BAEA0D5740, 16 bytes long.
Data: <°c êº > B0 63 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BAEA0D5880, 16 bytes long.
Data: < I êº > A0 49 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BAEA0D49A0, 40 bytes long.
Data: < X êº aéëº > 80 58 0D EA BA 01 00 00 00 61 E9 EB BA 01 00 00
{260} normal block at 0x000001BAEA0D5380, 16 bytes long.
Data: < c êº > 90 63 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BAEA0D56F0, 16 bytes long.
Data: <hc êº > 68 63 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BAEA0D1570, 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 0x000001BAEA0D6050, 16 bytes long.
Data: <@c êº > 40 63 0D EA BA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BAEA0D6340, 992 bytes long.
Data: <P` êº p êº > 50 60 0D EA BA 01 00 00 70 15 0D EA BA 01 00 00
{92} normal block at 0x000001BAEA0D1330, 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 0x000001BAEA0CB240, 16 bytes long.
Data: <@î êº > 40 EE 0B EA BA 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001BAEA0BEE40, 40 bytes long.
Data: <@² êº 0 êº > 40 B2 0C EA BA 01 00 00 30 13 0D EA BA 01 00 00
{69} normal block at 0x000001BAEA0CA660, 16 bytes long.
Data: < ê2!ö > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BAEA0CA7F0, 16 bytes long.
Data: <@é2!ö > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BAEA0CA520, 16 bytes long.
Data: <øW/!ö > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BAEA0CA480, 16 bytes long.
Data: <ØW/!ö > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BAEA0CACF0, 16 bytes long.
Data: <P /!ö > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BAEA0CA700, 16 bytes long.
Data: <0 /!ö > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BAEA0CAB60, 16 bytes long.
Data: <à /!ö > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BAEA0CAA20, 16 bytes long.
Data: < /!ö > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BAEA0CA9D0, 16 bytes long.
Data: <p /!ö > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BAEA0CADE0, 16 bytes long.
Data: < À-!ö > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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