Task 38611133
| Name | JNK1_A13_A06_r0_1-QUICO_ATM_OpenFF_JNK1-1-6-RND1850_0 |
| Workunit | 31563917 |
| Created | 15 Apr 2026, 16:24:19 UTC |
| Sent | 15 Apr 2026, 16:24:38 UTC |
| Report deadline | 20 Apr 2026, 16:24:38 UTC |
| Received | 17 Apr 2026, 10:23:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651090 |
| Run time | 5 hours 56 min 33 sec |
| CPU time | 5 hours 56 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 11,343.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 748.00 MB |
| Peak swap size | 24.89 GB |
| Peak disk usage | 3.24 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:27:55 (32248): wrapper (7.9.26016): starting
17:27:55 (32248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A06_0.pdb
QB_A13_A06_0.xml
QB_A13_A06.inpcrd
QB_A13_A06_input.yaml
QB_A13_A06.pdb
QB_A13_A06.prmtop
QB_A13_A06_sys.xml
run.bat
run.sh
17:27:57 (32248): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:27:57 (32248): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835146} normal block at 0x00000180E90AE790, 8 bytes long.
Data: < y > 00 00 79 E9 80 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x00000180E909E790, 1080 bytes long.
Data: < > C8 15 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000180E90A1860, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:49:33 (31252): wrapper (7.9.26016): starting
06:49:33 (31252): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
08:02:55 (25964): wrapper (7.9.26016): starting
08:02:55 (25964): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:04:13 (25964): C:/Windows/system32/cmd.exe exited; CPU time 16028.328125
12:04:13 (25964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 206010682 bytes.
Dumping objects ->
{1573} normal block at 0x00000145BCDD6310, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x00000145BCDD5DD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x00000145BCDD6000, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1540} normal block at 0x00000145BCDD5E40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x00000145BCDD63F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1498} normal block at 0x00000145BCDBC250, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1487} normal block at 0x00000145BCDBE540, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1484} normal block at 0x00000145BCDD73D0, 8 bytes long.
Data: < E > 00 00 97 BE 45 01 00 00
{887} normal block at 0x00000145BCDBD410, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{309} normal block at 0x00000145BCDD6750, 8 bytes long.
Data: < W E > 00 57 DD BC 45 01 00 00
{300} normal block at 0x00000145BCDC1E30, 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 0x00000145BCDD6E30, 16 bytes long.
Data: <Xx E > 58 78 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000145BCDD6C00, 16 bytes long.
Data: <0x E > 30 78 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000145BCDD0F30, 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 0x00000145BCDD6D40, 16 bytes long.
Data: < x E > 08 78 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000145BCDD6BB0, 16 bytes long.
Data: < w E > E0 77 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000145BCDD6D90, 16 bytes long.
Data: < w E > B8 77 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000145BCDD7290, 16 bytes long.
Data: < w E > 90 77 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000145BCDD61C0, 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 0x00000145BCDD7010, 16 bytes long.
Data: < E > 18 F4 DB BC 45 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000145BCDD06F0, 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 0x00000145BCDD6B60, 16 bytes long.
Data: < E > F0 F3 DB BC 45 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000145BCDD70B0, 16 bytes long.
Data: < E > C8 F3 DB BC 45 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000145BCDD6CF0, 16 bytes long.
Data: < E > A0 F3 DB BC 45 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000145BCDD7240, 16 bytes long.
Data: <x E > 78 F3 DB BC 45 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000145BCDD69D0, 16 bytes long.
Data: <P E > 50 F3 DB BC 45 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000145BCDD6DE0, 16 bytes long.
Data: <( E > 28 F3 DB BC 45 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000145BCDD0690, 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 0x00000145BCDD7420, 16 bytes long.
Data: < E > 00 F3 DB BC 45 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000145BCDBF300, 320 bytes long.
Data: < t E E > 20 74 DD BC 45 01 00 00 90 06 DD BC 45 01 00 00
{279} normal block at 0x00000145BCDD6840, 16 bytes long.
Data: <pw E > 70 77 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000145BCDD6700, 16 bytes long.
Data: <Hw E > 48 77 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000145BCDD0810, 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 0x00000145BCDD67A0, 16 bytes long.
Data: < w E > 20 77 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000145BCDD0510, 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 0x00000145BCDD6ED0, 16 bytes long.
Data: <hv E > 68 76 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000145BCDD65C0, 16 bytes long.
Data: <@v E > 40 76 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000145BCDD6B10, 16 bytes long.
Data: < v E > 18 76 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000145BCDD6980, 16 bytes long.
Data: < u E > F0 75 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000145BCDD74C0, 16 bytes long.
Data: < u E > C8 75 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000145BCDD6C50, 16 bytes long.
Data: < u E > A0 75 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000145BCDD7150, 16 bytes long.
Data: < _ E > 20 5F DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000145BCDD5F20, 40 bytes long.
Data: <Pq E P E > 50 71 DD BC 45 01 00 00 50 C2 DB BC 45 01 00 00
{265} normal block at 0x00000145BCDD6A20, 16 bytes long.
Data: < u E > 80 75 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000145BCDD6930, 16 bytes long.
Data: <Xu E > 58 75 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000145BCDD1110, 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 0x00000145BCDD6AC0, 16 bytes long.
Data: <0u E > 30 75 DD BC 45 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000145BCDD7530, 992 bytes long.
Data: < j E E > C0 6A DD BC 45 01 00 00 10 11 DD BC 45 01 00 00
{97} normal block at 0x00000145BCDD0750, 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 0x00000145BCDCE4F0, 16 bytes long.
Data: < E > D0 E4 DB BC 45 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000145BCDBE4D0, 40 bytes long.
Data: < E P E > F0 E4 DC BC 45 01 00 00 50 07 DD BC 45 01 00 00
{74} normal block at 0x00000145BCDCE7C0, 16 bytes long.
Data: < 1 > 80 EA 1C 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000145BCDCE770, 16 bytes long.
Data: <@ 1 > 40 E9 1C 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000145BCDCE130, 16 bytes long.
Data: < W 1 > F8 57 19 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000145BCDCE6D0, 16 bytes long.
Data: < W 1 > D8 57 19 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000145BCDCEE00, 16 bytes long.
Data: <P 1 > 50 04 19 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000145BCDCE0E0, 16 bytes long.
Data: <0 1 > 30 04 19 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000145BCDCEF90, 16 bytes long.
Data: < 1 > E0 02 19 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000145BCDCEF40, 16 bytes long.
Data: < 1 > 10 04 19 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000145BCDCEDB0, 16 bytes long.
Data: <p 1 > 70 04 19 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000145BCDCE680, 16 bytes long.
Data: < 1 > 18 C0 17 31 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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