Task 38596981
| Name | MCL1_A11_A07_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND0456_0 |
| Workunit | 31552901 |
| Created | 8 Apr 2026, 7:38:29 UTC |
| Sent | 8 Apr 2026, 7:45:49 UTC |
| Report deadline | 13 Apr 2026, 7:45:49 UTC |
| Received | 10 Apr 2026, 22:26:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631156 |
| Run time | 6 hours 21 min 52 sec |
| CPU time | 5 hours 51 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,231.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 429.38 MB |
| Peak swap size | 1.91 GB |
| Peak disk usage | 3.98 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:03:50 (14428): wrapper (7.9.26016): starting
09:03:50 (14428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
09:03:51 (14428): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:03:51 (14428): 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\2\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\2\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
15:23:55 (14428): C:/Windows/system32/cmd.exe exited; CPU time 21089.953125
15:23:55 (14428): 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: 288282031 bytes.
Dumping objects ->
{3835259} normal block at 0x00000227A70B23E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x00000227A70B19D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x00000227A70B1CE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835226} normal block at 0x00000227A70B1570, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x00000227A70B18F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835184} normal block at 0x00000227A6FDB5C0, 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) : {3835170} normal block at 0x00000227A5591650, 8 bytes long.
Data: < O¥' > 00 00 4F A5 27 02 00 00
{3833949} normal block at 0x00000227A5591420, 8 bytes long.
Data: <` §' > 60 00 0B A7 27 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000227A5591870, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000227A557AFD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000227A5587F30, 16 bytes long.
Data: <XÜX¥' > 58 DC 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000227A5587EE0, 16 bytes long.
Data: <0ÜX¥' > 30 DC 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000227A558E380, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000227A5587E90, 16 bytes long.
Data: < ÜX¥' > 08 DC 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000227A5587E40, 16 bytes long.
Data: <àÛX¥' > E0 DB 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000227A5587DA0, 16 bytes long.
Data: <¸ÛX¥' > B8 DB 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000227A5587D00, 16 bytes long.
Data: < ÛX¥' > 90 DB 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000227A558C8F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000227A5588700, 16 bytes long.
Data: <hÞX¥' > 68 DE 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000227A558E5C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000227A5588520, 16 bytes long.
Data: <@ÞX¥' > 40 DE 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000227A5587C60, 16 bytes long.
Data: < ÞX¥' > 18 DE 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000227A5588B10, 16 bytes long.
Data: <ðÝX¥' > F0 DD 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000227A5588A70, 16 bytes long.
Data: <ÈÝX¥' > C8 DD 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000227A55912E0, 16 bytes long.
Data: < ÝX¥' > A0 DD 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000227A5591290, 16 bytes long.
Data: <xÝX¥' > 78 DD 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000227A558EE00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000227A5591330, 16 bytes long.
Data: <PÝX¥' > 50 DD 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000227A558DD50, 320 bytes long.
Data: <0 Y¥' îX¥' > 30 13 59 A5 27 02 00 00 00 EE 58 A5 27 02 00 00
{270} normal block at 0x00000227A5591240, 16 bytes long.
Data: <pÛX¥' > 70 DB 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000227A55911F0, 16 bytes long.
Data: <HÛX¥' > 48 DB 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000227A558E320, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000227A55911A0, 16 bytes long.
Data: < ÛX¥' > 20 DB 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000227A558E4A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000227A5591150, 16 bytes long.
Data: <hÚX¥' > 68 DA 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000227A55913D0, 16 bytes long.
Data: <@ÚX¥' > 40 DA 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000227A5591600, 16 bytes long.
Data: < ÚX¥' > 18 DA 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000227A5591510, 16 bytes long.
Data: <ðÙX¥' > F0 D9 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000227A5591100, 16 bytes long.
Data: <ÈÙX¥' > C8 D9 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000227A5591380, 16 bytes long.
Data: < ÙX¥' > A0 D9 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000227A55916F0, 16 bytes long.
Data: < ÎX¥' > A0 CE 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000227A558CEA0, 40 bytes long.
Data: <ð Y¥' Àµý¦' > F0 16 59 A5 27 02 00 00 C0 B5 FD A6 27 02 00 00
{256} normal block at 0x00000227A55916A0, 16 bytes long.
Data: < ÙX¥' > 80 D9 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000227A55910B0, 16 bytes long.
Data: <XÙX¥' > 58 D9 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000227A558E020, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000227A55915B0, 16 bytes long.
Data: <0ÙX¥' > 30 D9 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000227A558D930, 992 bytes long.
Data: <° Y¥' àX¥' > B0 15 59 A5 27 02 00 00 20 E0 58 A5 27 02 00 00
{88} normal block at 0x00000227A558EF20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000227A55889D0, 16 bytes long.
Data: <àÌX¥' > E0 CC 58 A5 27 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000227A558CCE0, 40 bytes long.
Data: <ЉX¥' ïX¥' > D0 89 58 A5 27 02 00 00 20 EF 58 A5 27 02 00 00
{65} normal block at 0x00000227A55884D0, 16 bytes long.
Data: < êg³÷ > 80 EA 67 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000227A5588430, 16 bytes long.
Data: <@ég³÷ > 40 E9 67 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000227A55883E0, 16 bytes long.
Data: <øWd³÷ > F8 57 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000227A55887A0, 16 bytes long.
Data: <ØWd³÷ > D8 57 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000227A5587D50, 16 bytes long.
Data: <P d³÷ > 50 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000227A5588390, 16 bytes long.
Data: <0 d³÷ > 30 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000227A5588570, 16 bytes long.
Data: <à d³÷ > E0 02 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000227A5587DF0, 16 bytes long.
Data: < d³÷ > 10 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000227A5588160, 16 bytes long.
Data: <p d³÷ > 70 04 64 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000227A5587C10, 16 bytes long.
Data: < Àb³÷ > 18 C0 62 B3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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