Task 38582724
| Name | JNK1_A24_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND8392_1 |
| Workunit | 31546399 |
| Created | 13 Dec 2025, 10:28:04 UTC |
| Sent | 13 Dec 2025, 10:28:12 UTC |
| Report deadline | 18 Dec 2025, 10:28:12 UTC |
| Received | 14 Dec 2025, 11:29:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 551162 |
| Run time | 10 hours 33 min 21 sec |
| CPU time | 10 hours 33 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,032.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 687.87 MB |
| Peak swap size | 5.23 GB |
| Peak disk usage | 4.80 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:16:33 (64648): wrapper (7.9.26016): starting
05:16:33 (64648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A37_0.pdb
QB_A24_A37_0.xml
QB_A24_A37_equil.pdb
QB_A24_A37.inpcrd
QB_A24_A37_input.yaml
QB_A24_A37_mdlambda.pdb
QB_A24_A37_min.pdb
QB_A24_A37_npt.pdb
QB_A24_A37_out_merged_nowater.pdb
QB_A24_A37.pdb
QB_A24_A37.prmtop
QB_A24_A37_sys.xml
QB_A24_A37_therm.pdb
run.bat
run.sh
05:17:15 (64648): Library/usr/bin/tar.exe exited; CPU time 1.234375
05:17:15 (64648): 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\4\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\4\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) : {3835443} normal block at 0x00000234E5558350, 8 bytes long.
Data: < 4 > 00 00 F2 E6 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x00000234E734A010, 1080 bytes long.
Data: < ` > F4 88 01 00 CD CD CD CD 60 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000234E5553E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:37:07 (24192): wrapper (7.9.26016): starting
08:37:07 (24192): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850126} normal block at 0x0000026F49E98580, 8 bytes long.
Data: < zKo > 00 00 7A 4B 6F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x0000026F4BBABAE0, 1080 bytes long.
Data: < $ > 90 82 01 00 CD CD CD CD 24 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000026F49E94B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:45:33 (90400): wrapper (7.9.26016): starting
12:45:33 (90400): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850126} normal block at 0x0000018AE67A7D60, 8 bytes long.
Data: < > 00 00 1E E8 8A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x0000018AE84CBAE0, 1080 bytes long.
Data: < > 80 81 01 00 CD CD CD CD F4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000018AE67A4150, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:37:28 (71208): wrapper (7.9.26016): starting
19:37:28 (71208): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850126} normal block at 0x00000299CB0283A0, 8 bytes long.
Data: < > 00 00 A1 CC 99 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x00000299CCEABAE0, 1080 bytes long.
Data: < > CC 94 01 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000299CB023ED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:45:24 (87104): wrapper (7.9.26016): starting
02:45:24 (87104): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850126} normal block at 0x0000022E071C7CC0, 8 bytes long.
Data: < . > 00 00 BD 08 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848655} normal block at 0x0000022E072AE560, 1080 bytes long.
Data: < > D4 9B 01 00 CD CD CD CD 88 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000022E071C4C40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:21:56 (80956): wrapper (7.9.26016): starting
05:21:56 (80956): 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\4\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
05:28:16 (80956): C:/Windows/system32/cmd.exe exited; CPU time 98.140625
05:28:16 (80956): 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: 10044444 bytes.
Dumping objects ->
{3850214} normal block at 0x000001382F36CBB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850203} normal block at 0x000001382F36C670, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850192} normal block at 0x000001382F36C600, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850181} normal block at 0x000001382F36BFE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850170} normal block at 0x000001382D6CD1C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850139} normal block at 0x000001382F2C0DD0, 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) : {3850126} normal block at 0x000001382D6C85C0, 8 bytes long.
Data: < /8 > 00 00 03 2F 38 01 00 00
{3848656} normal block at 0x000001382D6C7DF0, 8 bytes long.
Data: <0œ@/8 > 30 9C 40 2F 38 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001382D6C3B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001382D6B9E20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001382D6D3530, 16 bytes long.
Data: <èEm-8 > E8 45 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001382D6D33A0, 16 bytes long.
Data: <ÀEm-8 > C0 45 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001382D6CCB40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001382D6D3350, 16 bytes long.
Data: < Em-8 > 98 45 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001382D6D3210, 16 bytes long.
Data: <pEm-8 > 70 45 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001382D6D35D0, 16 bytes long.
Data: <HEm-8 > 48 45 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001382D6D3170, 16 bytes long.
Data: < Em-8 > 20 45 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001382D6CD070, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001382D6D3760, 16 bytes long.
Data: <X®k-8 > 58 AE 6B 2D 38 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001382D6CCDE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001382D6D3300, 16 bytes long.
Data: <0®k-8 > 30 AE 6B 2D 38 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001382D6D3260, 16 bytes long.
Data: < ®k-8 > 08 AE 6B 2D 38 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001382D6D38F0, 16 bytes long.
Data: <à­k-8 > E0 AD 6B 2D 38 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001382D6D3EE0, 16 bytes long.
Data: <¸­k-8 > B8 AD 6B 2D 38 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001382D6D37B0, 16 bytes long.
Data: < ­k-8 > 90 AD 6B 2D 38 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001382D6D3D50, 16 bytes long.
Data: <h­k-8 > 68 AD 6B 2D 38 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001382D6CC480, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001382D6D3CB0, 16 bytes long.
Data: <@­k-8 > 40 AD 6B 2D 38 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001382D6BAD40, 320 bytes long.
Data: <°<m-8 Äl-8 > B0 3C 6D 2D 38 01 00 00 80 C4 6C 2D 38 01 00 00
{282} normal block at 0x000001382D6D3FD0, 16 bytes long.
Data: < Em-8 > 00 45 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001382D6D3710, 16 bytes long.
Data: <ØDm-8 > D8 44 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001382D6CC960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001382D6D30D0, 16 bytes long.
Data: <°Dm-8 > B0 44 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001382D6CCD80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001382D6D3F80, 16 bytes long.
Data: <øCm-8 > F8 43 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001382D6D31C0, 16 bytes long.
Data: <ÐCm-8 > D0 43 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001382D6D34E0, 16 bytes long.
Data: <¨Cm-8 > A8 43 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001382D6D4020, 16 bytes long.
Data: < Cm-8 > 80 43 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001382D6D3E90, 16 bytes long.
Data: <XCm-8 > 58 43 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001382D6D3E40, 16 bytes long.
Data: <0Cm-8 > 30 43 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001382D6D3C60, 16 bytes long.
Data: < Ól-8 > 80 D3 6C 2D 38 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001382D6CD380, 40 bytes long.
Data: <`<m-8 Ð ,/8 > 60 3C 6D 2D 38 01 00 00 D0 0D 2C 2F 38 01 00 00
{268} normal block at 0x000001382D6D3BC0, 16 bytes long.
Data: < Cm-8 > 10 43 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001382D6D32B0, 16 bytes long.
Data: <èBm-8 > E8 42 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001382D6CCAE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001382D6D3DF0, 16 bytes long.
Data: <ÀBm-8 > C0 42 6D 2D 38 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001382D6D42C0, 992 bytes long.
Data: <ð=m-8 àÊl-8 > F0 3D 6D 2D 38 01 00 00 E0 CA 6C 2D 38 01 00 00
{100} normal block at 0x000001382D6CC060, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001382D6C7990, 16 bytes long.
Data: <`Ôl-8 > 60 D4 6C 2D 38 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001382D6CD460, 40 bytes long.
Data: < yl-8 `Àl-8 > 90 79 6C 2D 38 01 00 00 60 C0 6C 2D 38 01 00 00
{77} normal block at 0x000001382D6C82A0, 16 bytes long.
Data: < êÈö÷ > 80 EA C8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001382D6C7800, 16 bytes long.
Data: <@éÈö÷ > 40 E9 C8 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001382D6C81B0, 16 bytes long.
Data: <øWÅö÷ > F8 57 C5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001382D6C8520, 16 bytes long.
Data: <ØWÅö÷ > D8 57 C5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001382D6C78F0, 16 bytes long.
Data: <P Åö÷ > 50 04 C5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001382D6C80C0, 16 bytes long.
Data: <0 Åö÷ > 30 04 C5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001382D6C7D50, 16 bytes long.
Data: <à Åö÷ > E0 02 C5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001382D6C8160, 16 bytes long.
Data: < Åö÷ > 10 04 C5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001382D6C7850, 16 bytes long.
Data: <p Åö÷ > 70 04 C5 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001382D6C8430, 16 bytes long.
Data: < ÀÃö÷ > 18 C0 C3 F6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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