Task 38605318
| Name | MCL1_A01_A24_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND8337_0 |
| Workunit | 31559241 |
| Created | 13 Apr 2026, 14:36:55 UTC |
| Sent | 13 Apr 2026, 14:36:57 UTC |
| Report deadline | 18 Apr 2026, 14:36:57 UTC |
| Received | 16 Apr 2026, 14:46:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610902 |
| Run time | 6 hours 46 min 43 sec |
| CPU time | 5 hours 24 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,878.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 405.73 MB |
| Peak swap size | 1.19 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:49:06 (6004): wrapper (7.9.26016): starting
12:49:06 (6004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
12:49:08 (6004): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:49:08 (6004): 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.
09:58:46 (4728): wrapper (7.9.26016): starting
09:58:46 (4728): 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
16:45:25 (4728): C:/Windows/system32/cmd.exe exited; CPU time 19468.343750
16:45:25 (4728): 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: 215360046 bytes.
Dumping objects ->
{1526} normal block at 0x000002EC11C0DF30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x000002EC11C0DAD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1504} normal block at 0x000002EC11C0DEC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1493} normal block at 0x000002EC11C0DDE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1482} normal block at 0x000002EC11C0DD00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1451} normal block at 0x000002EC11C089B0, 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) : {1438} normal block at 0x000002EC11C0EC70, 8 bytes long.
Data: < [ > 00 00 5B 13 EC 02 00 00
{297} normal block at 0x000002EC11C0E720, 8 bytes long.
Data: < > B0 D2 C0 11 EC 02 00 00
{288} normal block at 0x000002EC11BFBAA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000002EC11C0E810, 16 bytes long.
Data: < > F8 E3 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002EC11C0E9A0, 16 bytes long.
Data: < > D0 E3 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002EC11C0B790, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000002EC11C0EE00, 16 bytes long.
Data: < > A8 E3 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002EC11C0EDB0, 16 bytes long.
Data: < > 80 E3 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002EC11C0F440, 16 bytes long.
Data: <X > 58 E3 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002EC11C0F120, 16 bytes long.
Data: <0 > 30 E3 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002EC11C0DC20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000002EC11C0E900, 16 bytes long.
Data: < > 98 C6 BF 11 EC 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002EC11C0B5B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000002EC11C0E860, 16 bytes long.
Data: <p > 70 C6 BF 11 EC 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002EC11C0EB30, 16 bytes long.
Data: <H > 48 C6 BF 11 EC 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002EC11C0F350, 16 bytes long.
Data: < > 20 C6 BF 11 EC 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002EC11C0E5E0, 16 bytes long.
Data: < > F8 C5 BF 11 EC 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002EC11C0E6D0, 16 bytes long.
Data: < > D0 C5 BF 11 EC 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002EC11C0F0D0, 16 bytes long.
Data: < > A8 C5 BF 11 EC 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002EC11C0B2B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000002EC11C0EC20, 16 bytes long.
Data: < > 80 C5 BF 11 EC 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002EC11BFC580, 320 bytes long.
Data: < > 20 EC C0 11 EC 02 00 00 B0 B2 C0 11 EC 02 00 00
{267} normal block at 0x000002EC11C0ED10, 16 bytes long.
Data: < > 10 E3 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002EC11C0F030, 16 bytes long.
Data: < > E8 E2 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002EC11C0BC10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000002EC11C0E950, 16 bytes long.
Data: < > C0 E2 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002EC11C0B850, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000002EC11C0F080, 16 bytes long.
Data: < > 08 E2 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002EC11C0F260, 16 bytes long.
Data: < > E0 E1 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002EC11C0F490, 16 bytes long.
Data: < > B8 E1 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002EC11C092A0, 16 bytes long.
Data: < > 90 E1 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002EC11C09200, 16 bytes long.
Data: <h > 68 E1 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002EC11C09110, 16 bytes long.
Data: <@ > 40 E1 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002EC11C08F80, 16 bytes long.
Data: <@ > 40 DB C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002EC11C0DB40, 40 bytes long.
Data: < > 80 8F C0 11 EC 02 00 00 B0 89 C0 11 EC 02 00 00
{253} normal block at 0x000002EC11C08DA0, 16 bytes long.
Data: < > 20 E1 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002EC11C08D00, 16 bytes long.
Data: < > F8 E0 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002EC11C0BBB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000002EC11C08B20, 16 bytes long.
Data: < > D0 E0 C0 11 EC 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000002EC11C0E0D0, 992 bytes long.
Data: < > 20 8B C0 11 EC 02 00 00 B0 BB C0 11 EC 02 00 00
{85} normal block at 0x000002EC11C0B730, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000002EC11C09070, 16 bytes long.
Data: <` > 60 C3 BF 11 EC 02 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000002EC11BFC360, 40 bytes long.
Data: <p 0 > 70 90 C0 11 EC 02 00 00 30 B7 C0 11 EC 02 00 00
{62} normal block at 0x000002EC11C093E0, 16 bytes long.
Data: < > 80 EA E9 FF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002EC11C09020, 16 bytes long.
Data: <@ > 40 E9 E9 FF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002EC11C09610, 16 bytes long.
Data: < W > F8 57 E6 FF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002EC11C08DF0, 16 bytes long.
Data: < W > D8 57 E6 FF F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002EC11C09160, 16 bytes long.
Data: <P > 50 04 E6 FF F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002EC11C09250, 16 bytes long.
Data: <0 > 30 04 E6 FF F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002EC11C09570, 16 bytes long.
Data: < > E0 02 E6 FF F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002EC11C09750, 16 bytes long.
Data: < > 10 04 E6 FF F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002EC11C08E90, 16 bytes long.
Data: <p > 70 04 E6 FF F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002EC11C09390, 16 bytes long.
Data: < > 18 C0 E4 FF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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