Task 38598931
| Name | MCL1_A41_A16_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND9697_0 |
| Workunit | 31553951 |
| Created | 8 Apr 2026, 13:21:00 UTC |
| Sent | 8 Apr 2026, 13:21:09 UTC |
| Report deadline | 13 Apr 2026, 13:21:09 UTC |
| Received | 8 Apr 2026, 19:50:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650109 |
| Run time | 2 hours 46 min 55 sec |
| CPU time | 2 hours 46 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,329.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 480.31 MB |
| Peak swap size | 18.71 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:29:25 (13356): wrapper (7.9.26016): starting
20:29:25 (13356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
20:29:26 (13356): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:29:26 (13356): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835249} normal block at 0x0000022A755B3510, 8 bytes long.
Data: < $w* > 00 00 24 77 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000022A755E2430, 1080 bytes long.
Data: < n t > C4 6E 00 00 CD CD CD CD 74 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022A755B37D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:51:34 (32656): wrapper (7.9.26016): starting
20:51:34 (32656): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
00:25:30 (22200): wrapper (7.9.26016): starting
00:25:30 (22200): 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\0\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
02:50:38 (22200): C:/Windows/system32/cmd.exe exited; CPU time 10015.343750
02:50:38 (22200): 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: 124205918 bytes.
Dumping objects ->
{1684} normal block at 0x0000025581A8CE00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1673} normal block at 0x0000025581A8D2D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1662} normal block at 0x0000025581A8CFC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1651} normal block at 0x0000025581A8D030, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1640} normal block at 0x0000025581A8D180, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1609} normal block at 0x0000025581A7B140, 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) : {1596} normal block at 0x0000025581A93070, 8 bytes long.
Data: < U > 00 00 A3 81 55 02 00 00
{304} normal block at 0x0000025581A92A80, 8 bytes long.
Data: < > U > D0 3E A9 81 55 02 00 00
{295} normal block at 0x0000025581A7CDF0, 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 0x0000025581A92760, 16 bytes long.
Data: <86 U > 38 36 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000025581A928A0, 16 bytes long.
Data: < 6 U > 10 36 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025581A8BC60, 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 0x0000025581A92350, 16 bytes long.
Data: < 5 U > E8 35 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025581A932A0, 16 bytes long.
Data: < 5 U > C0 35 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000025581A92710, 16 bytes long.
Data: < 5 U > 98 35 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000025581A92850, 16 bytes long.
Data: <p5 U > 70 35 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025581A8CCB0, 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 0x0000025581A92EE0, 16 bytes long.
Data: < U > D8 B0 A7 81 55 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025581A8B120, 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 0x0000025581A92490, 16 bytes long.
Data: < U > B0 B0 A7 81 55 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025581A92440, 16 bytes long.
Data: < U > 88 B0 A7 81 55 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000025581A92DF0, 16 bytes long.
Data: <` U > 60 B0 A7 81 55 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025581A926C0, 16 bytes long.
Data: <8 U > 38 B0 A7 81 55 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000025581A92620, 16 bytes long.
Data: < U > 10 B0 A7 81 55 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025581A923F0, 16 bytes long.
Data: < U > E8 AF A7 81 55 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025581A8B960, 32 bytes long.
Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55
{276} normal block at 0x0000025581A93200, 16 bytes long.
Data: < U > C0 AF A7 81 55 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025581A7AFC0, 320 bytes long.
Data: < 2 U ` U > 00 32 A9 81 55 02 00 00 60 B9 A8 81 55 02 00 00
{274} normal block at 0x0000025581A93250, 16 bytes long.
Data: <P5 U > 50 35 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025581A931B0, 16 bytes long.
Data: <(5 U > 28 35 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000025581A8BBA0, 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 0x0000025581A925D0, 16 bytes long.
Data: < 5 U > 00 35 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000025581A8BAE0, 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 0x0000025581A93110, 16 bytes long.
Data: <H4 U > 48 34 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025581A92D00, 16 bytes long.
Data: < 4 U > 20 34 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000025581A92C10, 16 bytes long.
Data: < 3 U > F8 33 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000025581A92BC0, 16 bytes long.
Data: < 3 U > D0 33 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000025581A92B70, 16 bytes long.
Data: < 3 U > A8 33 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000025581A92530, 16 bytes long.
Data: < 3 U > 80 33 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000025581A929E0, 16 bytes long.
Data: < U > F0 D1 A8 81 55 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000025581A8D1F0, 40 bytes long.
Data: < ) U @ U > E0 29 A9 81 55 02 00 00 40 B1 A7 81 55 02 00 00
{260} normal block at 0x0000025581A924E0, 16 bytes long.
Data: <`3 U > 60 33 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000025581A92B20, 16 bytes long.
Data: <83 U > 38 33 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000025581A8B420, 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 0x0000025581A92A30, 16 bytes long.
Data: < 3 U > 10 33 A9 81 55 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000025581A93310, 992 bytes long.
Data: <0* U U > 30 2A A9 81 55 02 00 00 20 B4 A8 81 55 02 00 00
{92} normal block at 0x0000025581A8AF40, 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 0x0000025581A86DF0, 16 bytes long.
Data: < U > B0 D3 A8 81 55 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000025581A8D3B0, 40 bytes long.
Data: < m U @ U > F0 6D A8 81 55 02 00 00 40 AF A8 81 55 02 00 00
{69} normal block at 0x0000025581A86A30, 16 bytes long.
Data: < > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000025581A86940, 16 bytes long.
Data: <@ > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000025581A86440, 16 bytes long.
Data: < W > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025581A86300, 16 bytes long.
Data: < W > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000025581A86EE0, 16 bytes long.
Data: <P > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025581A863A0, 16 bytes long.
Data: <0 > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025581A86B20, 16 bytes long.
Data: < > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025581A870C0, 16 bytes long.
Data: < > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025581A86760, 16 bytes long.
Data: <p > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000025581A863F0, 16 bytes long.
Data: < > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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