Task 38582315
| Name | JNK1_A16_A10_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND2223_0 |
| Workunit | 31546643 |
| Created | 13 Dec 2025, 1:34:47 UTC |
| Sent | 13 Dec 2025, 1:34:51 UTC |
| Report deadline | 18 Dec 2025, 1:34:51 UTC |
| Received | 14 Dec 2025, 7:51:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648003 |
| Run time | 6 hours 28 min 39 sec |
| CPU time | 6 hours 28 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 17,039.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 755.45 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 4.20 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:56:55 (8380): wrapper (7.9.26016): starting
22:56:55 (8380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10_equil.pdb
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10_mdlambda.pdb
QB_A16_A10_min.pdb
QB_A16_A10_npt.pdb
QB_A16_A10_out_merged_nowater.pdb
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
QB_A16_A10_therm.pdb
run.bat
run.sh
22:56:57 (8380): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:56:57 (8380): 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 'D:\Boinc\slots\12\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 'D:\Boinc\slots\12\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) : {3835171} normal block at 0x00000212A92BD1B0, 8 bytes long.
Data: < > 00 00 8C A9 12 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000212AB153920, 1080 bytes long.
Data: < > 1C 1B 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000212A92B0570, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:54:25 (16960): wrapper (7.9.26016): starting
23:54:25 (16960): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier D:\Boinc\slots\12\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1518} normal block at 0x000001BFFE9E5F30, 8 bytes long.
Data: < > 00 00 97 FE BF 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001BFFE9E6500, 1080 bytes long.
Data: < > C0 0A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
00:35:59 (16624): wrapper (7.9.26016): starting
00:35:59 (16624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier D:\Boinc\slots\12\tmp existe d‚j….
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
06:54:56 (16624): C:/Windows/system32/cmd.exe exited; CPU time 23319.218750
06:54:56 (16624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 365538201 bytes.
Dumping objects ->
{1607} normal block at 0x000001FB29AF4660, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1596} normal block at 0x000001FB29AF1170, 32 bytes long.
Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1585} normal block at 0x000001FB29AF0F30, 32 bytes long.
Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{1574} normal block at 0x000001FB29AF0690, 32 bytes long.
Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1563} normal block at 0x000001FB29AF0A50, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{1532} normal block at 0x000001FB29AF45F0, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1521} normal block at 0x000001FB29ADB280, 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) : {1518} normal block at 0x000001FB29AF5120, 8 bytes long.
Data: < ) > 00 00 EB 29 FB 01 00 00
{906} normal block at 0x000001FB29AE0370, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000001FB29AF5710, 8 bytes long.
Data: < e ) > 00 65 AF 29 FB 01 00 00
{295} normal block at 0x000001FB29AE1B70, 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 0x000001FB29AF5B20, 16 bytes long.
Data: < d ) > 08 64 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FB29AF51C0, 16 bytes long.
Data: < c ) > E0 63 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FB29AF1110, 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 0x000001FB29AF56C0, 16 bytes long.
Data: < c ) > B8 63 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FB29AF5D50, 16 bytes long.
Data: < c ) > 90 63 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FB29AF5E90, 16 bytes long.
Data: <hc ) > 68 63 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FB29AF5210, 16 bytes long.
Data: <@c ) > 40 63 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FB29AF46D0, 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 0x000001FB29AF5A80, 16 bytes long.
Data: <h ) > 68 EB AD 29 FB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FB29AF09F0, 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 0x000001FB29AF5670, 16 bytes long.
Data: <@ ) > 40 EB AD 29 FB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FB29AF5AD0, 16 bytes long.
Data: < ) > 18 EB AD 29 FB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FB29AF58A0, 16 bytes long.
Data: < ) > F0 EA AD 29 FB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FB29AF5620, 16 bytes long.
Data: < ) > C8 EA AD 29 FB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FB29AF6020, 16 bytes long.
Data: < ) > A0 EA AD 29 FB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FB29AF55D0, 16 bytes long.
Data: <x ) > 78 EA AD 29 FB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FB29AF0B10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001FB29AF5A30, 16 bytes long.
Data: <P ) > 50 EA AD 29 FB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FB29ADEA50, 320 bytes long.
Data: <0Z ) ) > 30 5A AF 29 FB 01 00 00 10 0B AF 29 FB 01 00 00
{274} normal block at 0x000001FB29AF5170, 16 bytes long.
Data: < c ) > 20 63 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FB29AF5FD0, 16 bytes long.
Data: < b ) > F8 62 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FB29AF0F90, 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 0x000001FB29AF5CB0, 16 bytes long.
Data: < b ) > D0 62 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FB29AF0810, 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 0x000001FB29AF5580, 16 bytes long.
Data: < b ) > 18 62 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FB29AF5760, 16 bytes long.
Data: < a ) > F0 61 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FB29AF5DF0, 16 bytes long.
Data: < a ) > C8 61 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FB29AF5940, 16 bytes long.
Data: < a ) > A0 61 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FB29AF5F30, 16 bytes long.
Data: <xa ) > 78 61 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FB29AF59E0, 16 bytes long.
Data: <Pa ) > 50 61 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FB29AF5260, 16 bytes long.
Data: < K ) > A0 4B AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FB29AF4BA0, 40 bytes long.
Data: <`R ) E ) > 60 52 AF 29 FB 01 00 00 F0 45 AF 29 FB 01 00 00
{260} normal block at 0x000001FB29AF5C60, 16 bytes long.
Data: <0a ) > 30 61 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FB29AF57B0, 16 bytes long.
Data: < a ) > 08 61 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FB29AF0750, 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 0x000001FB29AF5B70, 16 bytes long.
Data: < ` ) > E0 60 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FB29AF60E0, 992 bytes long.
Data: <p[ ) P ) > 70 5B AF 29 FB 01 00 00 50 07 AF 29 FB 01 00 00
{92} normal block at 0x000001FB29AF0990, 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 0x000001FB29AED3B0, 16 bytes long.
Data: <@ ) > 40 04 AF 29 FB 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001FB29AF0440, 40 bytes long.
Data: < ) ) > B0 D3 AE 29 FB 01 00 00 90 09 AF 29 FB 01 00 00
{69} normal block at 0x000001FB29AED770, 16 bytes long.
Data: < > 80 EA F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FB29AED7C0, 16 bytes long.
Data: <@ > 40 E9 F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FB29AED1D0, 16 bytes long.
Data: < W > F8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FB29AED0E0, 16 bytes long.
Data: < W > D8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FB29AED680, 16 bytes long.
Data: <P > 50 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FB29AED180, 16 bytes long.
Data: <0 > 30 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FB29AECE60, 16 bytes long.
Data: < > E0 02 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FB29AEDA90, 16 bytes long.
Data: < > 10 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FB29AED400, 16 bytes long.
Data: <p > 70 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FB29AED4F0, 16 bytes long.
Data: < > 18 C0 F3 94 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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