Task 38607870
| Name | JNK1_A13_A20_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND6962_4 |
| Workunit | 31560845 |
| Created | 14 Apr 2026, 14:22:27 UTC |
| Sent | 14 Apr 2026, 14:22:39 UTC |
| Report deadline | 19 Apr 2026, 14:22:39 UTC |
| Received | 15 Apr 2026, 6:26:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651568 |
| Run time | 5 hours 4 min 9 sec |
| CPU time | 4 hours 57 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,237.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 720.14 MB |
| Peak swap size | 6.94 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:30:26 (37528): wrapper (7.9.26016): starting
17:30:26 (37528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A20_0.pdb
QB_A13_A20_0.xml
QB_A13_A20.inpcrd
QB_A13_A20_input.yaml
QB_A13_A20.pdb
QB_A13_A20.prmtop
QB_A13_A20_sys.xml
run.bat
run.sh
17:30:27 (37528): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:30:27 (37528): 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 'E:\BIONIC_DATA\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 'E:\BIONIC_DATA\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) : {3835150} normal block at 0x000001E42779E040, 8 bytes long.
Data: < u' > 00 00 75 27 E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001E42927E640, 1080 bytes long.
Data: < > DC 17 00 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001E427790CD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:44:39 (40760): wrapper (7.9.26016): starting
19:44:39 (40760): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x00000271B0CB83D0, 8 bytes long.
Data: < q > 00 00 17 B1 71 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000271B0CB8AE0, 1080 bytes long.
Data: < > 8C 19 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
23:28:56 (43296): wrapper (7.9.26016): starting
23:28:56 (43296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x0000025F505F69A0, 8 bytes long.
Data: < Q_ > 00 00 ED 51 5F 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000025F505F6ED0, 1080 bytes long.
Data: < O > 20 4F 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
01:23:59 (24736): wrapper (7.9.26016): starting
01:23:59 (24736): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\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
01:25:38 (24736): C:/Windows/system32/cmd.exe exited; CPU time 58.859375
01:25:38 (24736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 1831886 bytes.
Dumping objects ->
{1581} normal block at 0x000001D07E096200, 48 bytes long.
Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44
{1570} normal block at 0x000001D07E0915A0, 32 bytes long.
Data: <HOME=E:\BIONIC_D> 48 4F 4D 45 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44
{1559} normal block at 0x000001D07E091FC0, 32 bytes long.
Data: <TMP=E:\BIONIC_DA> 54 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 41
{1548} normal block at 0x000001D07E091480, 32 bytes long.
Data: <TEMP=E:\BIONIC_D> 54 45 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44
{1537} normal block at 0x000001D07E0922C0, 32 bytes long.
Data: <TMPDIR=E:\BIONIC> 54 4D 50 44 49 52 3D 45 3A 5C 42 49 4F 4E 49 43
{1506} normal block at 0x000001D07E095F60, 48 bytes long.
Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44
..\api\boinc_api.cpp(309) : {1493} normal block at 0x000001D07E097800, 8 bytes long.
Data: < e~ > 00 00 65 7E D0 01 00 00
{308} normal block at 0x000001D07E097B20, 8 bytes long.
Data: <p ~ > 70 87 09 7E D0 01 00 00
{299} normal block at 0x000001D07E083F30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001D07E098700, 16 bytes long.
Data: < , ~ > 18 2C 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D07E0982A0, 16 bytes long.
Data: < + ~ > F0 2B 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D07E091A80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001D07E097FD0, 16 bytes long.
Data: < + ~ > C8 2B 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D07E097AD0, 16 bytes long.
Data: < + ~ > A0 2B 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D07E098070, 16 bytes long.
Data: <x+ ~ > 78 2B 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D07E0977B0, 16 bytes long.
Data: <P+ ~ > 50 2B 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D07E096510, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001D07E097F80, 16 bytes long.
Data: <HI ~ > 48 49 08 7E D0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D07E091540, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001D07E098520, 16 bytes long.
Data: < I ~ > 20 49 08 7E D0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D07E097F30, 16 bytes long.
Data: < H ~ > F8 48 08 7E D0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D07E098250, 16 bytes long.
Data: < H ~ > D0 48 08 7E D0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D07E097DF0, 16 bytes long.
Data: < H ~ > A8 48 08 7E D0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D07E097A80, 16 bytes long.
Data: < H ~ > 80 48 08 7E D0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D07E098660, 16 bytes long.
Data: <XH ~ > 58 48 08 7E D0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D07E0920E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001D07E097DA0, 16 bytes long.
Data: <0H ~ > 30 48 08 7E D0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D07E084830, 320 bytes long.
Data: < } ~ ~ > A0 7D 09 7E D0 01 00 00 E0 20 09 7E D0 01 00 00
{278} normal block at 0x000001D07E098200, 16 bytes long.
Data: <0+ ~ > 30 2B 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D07E0981B0, 16 bytes long.
Data: < + ~ > 08 2B 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D07E091F00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001D07E0984D0, 16 bytes long.
Data: < * ~ > E0 2A 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D07E091EA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001D07E098480, 16 bytes long.
Data: <(* ~ > 28 2A 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D07E0978A0, 16 bytes long.
Data: < * ~ > 00 2A 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D07E097D50, 16 bytes long.
Data: < ) ~ > D8 29 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D07E098110, 16 bytes long.
Data: < ) ~ > B0 29 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D07E097940, 16 bytes long.
Data: < ) ~ > 88 29 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D07E097D00, 16 bytes long.
Data: <`) ~ > 60 29 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D07E097CB0, 16 bytes long.
Data: < ` ~ > B0 60 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D07E0960B0, 40 bytes long.
Data: < | ~ `_ ~ > B0 7C 09 7E D0 01 00 00 60 5F 09 7E D0 01 00 00
{264} normal block at 0x000001D07E097EE0, 16 bytes long.
Data: <@) ~ > 40 29 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D07E097850, 16 bytes long.
Data: < ) ~ > 18 29 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D07E091F60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001D07E098160, 16 bytes long.
Data: < ( ~ > F0 28 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D07E0928F0, 992 bytes long.
Data: <` ~ ` ~ > 60 81 09 7E D0 01 00 00 60 1F 09 7E D0 01 00 00
{96} normal block at 0x000001D07E091AE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001D07E08F260, 16 bytes long.
Data: <0d ~ > 30 64 09 7E D0 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001D07E096430, 40 bytes long.
Data: <` ~ ~ > 60 F2 08 7E D0 01 00 00 E0 1A 09 7E D0 01 00 00
{73} normal block at 0x000001D07E08F3A0, 16 bytes long.
Data: < ^ > 80 EA 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D07E08F1C0, 16 bytes long.
Data: <@ ^ > 40 E9 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D07E08F7B0, 16 bytes long.
Data: < W ^ > F8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D07E08FE40, 16 bytes long.
Data: < W ^ > D8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D07E08F350, 16 bytes long.
Data: <P ^ > 50 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D07E08F620, 16 bytes long.
Data: <0 ^ > 30 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D07E08FF80, 16 bytes long.
Data: < ^ > E0 02 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D07E08FDA0, 16 bytes long.
Data: < ^ > 10 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D07E08F0D0, 16 bytes long.
Data: <p ^ > 70 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D07E08F120, 16 bytes long.
Data: < ^ > 18 C0 84 5E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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