Task 38605640
| Name | MCL1_A03_A40_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND3262_0 |
| Workunit | 31559487 |
| Created | 13 Apr 2026, 23:03:32 UTC |
| Sent | 13 Apr 2026, 23:03:42 UTC |
| Report deadline | 18 Apr 2026, 23:03:42 UTC |
| Received | 14 Apr 2026, 13:52:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649478 |
| Run time | 3 hours 25 min 44 sec |
| CPU time | 3 hours 25 min 44 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,642.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.14 MB |
| Peak swap size | 9.55 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:07:23 (30008): wrapper (7.9.26016): starting
03:07:23 (30008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A40_0.pdb
QB_A03_A40_0.xml
QB_A03_A40.inpcrd
QB_A03_A40_input.yaml
QB_A03_A40.pdb
QB_A03_A40.prmtop
QB_A03_A40_sys.xml
run.bat
run.sh
03:07:25 (30008): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:07:25 (30008): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x000001FD2D18D9C0, 8 bytes long.
Data: < X- > 00 00 58 2D FD 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001FD2EF17800, 1080 bytes long.
Data: < > 98 81 00 00 CD CD CD CD 80 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001FD2D186B40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:05:49 (18160): wrapper (7.9.26016): starting
06:05:49 (18160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
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
06:52:23 (18160): C:/Windows/system32/cmd.exe exited; CPU time 2841.625000
06:52:23 (18160): 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: 63680912 bytes.
Dumping objects ->
{1547} normal block at 0x00000210EEB655D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1536} normal block at 0x00000210EEB654F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x00000210EEB651E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1514} normal block at 0x00000210EEB65790, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1503} normal block at 0x00000210EEB65480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1472} normal block at 0x00000210EEB4F610, 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) : {1459} normal block at 0x00000210EEB66470, 8 bytes long.
Data: < > 00 00 05 EF 10 02 00 00
{309} normal block at 0x00000210EEB661F0, 8 bytes long.
Data: < p > 80 70 B6 EE 10 02 00 00
{300} normal block at 0x00000210EEB52A90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000210EEB66510, 16 bytes long.
Data: < o > 88 6F B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000210EEB66420, 16 bytes long.
Data: <`o > 60 6F B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000210EEB5F840, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000210EEB66100, 16 bytes long.
Data: <8o > 38 6F B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000210EEB66740, 16 bytes long.
Data: < o > 10 6F B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000210EEB66240, 16 bytes long.
Data: < n > E8 6E B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000210EEB666F0, 16 bytes long.
Data: < n > C0 6E B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000210EEB65410, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000210EEB66650, 16 bytes long.
Data: <x > 78 12 B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000210EEB60140, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000210EEB660B0, 16 bytes long.
Data: <P > 50 12 B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000210EEB66150, 16 bytes long.
Data: <( > 28 12 B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000210EEB66060, 16 bytes long.
Data: < > 00 12 B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000210EEB664C0, 16 bytes long.
Data: < > D8 11 B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000210EEB65DE0, 16 bytes long.
Data: < > B0 11 B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000210EEB66A10, 16 bytes long.
Data: < > 88 11 B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000210EEB605C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000210EEB667E0, 16 bytes long.
Data: <` > 60 11 B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000210EEB61160, 320 bytes long.
Data: < g > E0 67 B6 EE 10 02 00 00 C0 05 B6 EE 10 02 00 00
{279} normal block at 0x00000210EEB661A0, 16 bytes long.
Data: < n > A0 6E B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000210EEB66290, 16 bytes long.
Data: <xn > 78 6E B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000210EEB5FC00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000210EEB66380, 16 bytes long.
Data: <Pn > 50 6E B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000210EEB60020, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000210EEB66BA0, 16 bytes long.
Data: < m > 98 6D B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000210EEB66970, 16 bytes long.
Data: <pm > 70 6D B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000210EEB669C0, 16 bytes long.
Data: <Hm > 48 6D B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000210EEB66010, 16 bytes long.
Data: < m > 20 6D B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000210EEB66880, 16 bytes long.
Data: < l > F8 6C B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000210EEB665B0, 16 bytes long.
Data: < l > D0 6C B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000210EEB66830, 16 bytes long.
Data: <`U > 60 55 B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000210EEB65560, 40 bytes long.
Data: <0h > 30 68 B6 EE 10 02 00 00 10 F6 B4 EE 10 02 00 00
{265} normal block at 0x00000210EEB65F20, 16 bytes long.
Data: < l > B0 6C B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000210EEB668D0, 16 bytes long.
Data: < l > 88 6C B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000210EEB5FE40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000210EEB66560, 16 bytes long.
Data: <`l > 60 6C B6 EE 10 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000210EEB66C60, 992 bytes long.
Data: <`e @ > 60 65 B6 EE 10 02 00 00 40 FE B5 EE 10 02 00 00
{97} normal block at 0x00000210EEB5FFC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000210EEB5D5F0, 16 bytes long.
Data: < > D0 E2 B4 EE 10 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000210EEB4E2D0, 40 bytes long.
Data: < > F0 D5 B5 EE 10 02 00 00 C0 FF B5 EE 10 02 00 00
{74} normal block at 0x00000210EEB5DE10, 16 bytes long.
Data: < > 80 EA 1D 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000210EEB5DBE0, 16 bytes long.
Data: <@ > 40 E9 1D 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000210EEB5DAF0, 16 bytes long.
Data: < W > F8 57 1A 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000210EEB5DF50, 16 bytes long.
Data: < W > D8 57 1A 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000210EEB5D9B0, 16 bytes long.
Data: <P > 50 04 1A 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000210EEB5DF00, 16 bytes long.
Data: <0 > 30 04 1A 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000210EEB5E270, 16 bytes long.
Data: < > E0 02 1A 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000210EEB5DFA0, 16 bytes long.
Data: < > 10 04 1A 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000210EEB5DB90, 16 bytes long.
Data: <p > 70 04 1A 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000210EEB5D820, 16 bytes long.
Data: < > 18 C0 18 82 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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