Task 38629961
| Name | JNK1_RE_A19_A20_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1_RE-3-6-RND7622_0 |
| Workunit | 31579343 |
| Created | 25 Apr 2026, 9:14:42 UTC |
| Sent | 25 Apr 2026, 9:14:56 UTC |
| Report deadline | 30 Apr 2026, 9:14:56 UTC |
| Received | 25 Apr 2026, 18:25:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652229 |
| Run time | 2 hours 43 min 33 sec |
| CPU time | 2 hours 43 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 59,039.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 816.84 MB |
| Peak swap size | 10.12 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:11:13 (7352): wrapper (7.9.26016): starting
17:11:13 (7352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A20_0.pdb
QB_A19_A20_0.xml
QB_A19_A20.inpcrd
QB_A19_A20_input.yaml
QB_A19_A20.pdb
QB_A19_A20.prmtop
QB_A19_A20_sys.xml
run.bat
run.sh
17:11:14 (7352): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:14 (7352): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835367} normal block at 0x000001DBEFD9E670, 8 bytes long.
Data: < > 00 00 D7 EF DB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001DBF1B74E00, 1080 bytes long.
Data: < > E8 0A 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DBEFD91540, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:34:54 (9804): wrapper (7.9.26016): starting
19:34:54 (9804): 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 C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1712} normal block at 0x0000015D261EE8A0, 8 bytes long.
Data: < &] > 00 00 19 26 5D 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x0000015D261EF500, 1080 bytes long.
Data: <PT > 50 54 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
19:38:01 (18720): wrapper (7.9.26016): starting
19:38:01 (18720): 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 C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1711} normal block at 0x00000224266E5ED0, 8 bytes long.
Data: < &$ > 00 00 BD 26 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x00000224266E6630, 1080 bytes long.
Data: < B > F8 42 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
19:39:53 (23496): wrapper (7.9.26016): starting
19:39:53 (23496): 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 C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1711} normal block at 0x000001C375EB4960, 8 bytes long.
Data: < 7v > 00 00 37 76 C3 01 00 00
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001C375EB6630, 1080 bytes long.
Data: <H > 48 18 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
19:43:54 (17936): wrapper (7.9.26016): starting
19:43:54 (17936): 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 C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:25:21 (17936): C:/Windows/system32/cmd.exe exited; CPU time 2453.125000
20:25:21 (17936): 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: 31950980 bytes.
Dumping objects ->
{1806} normal block at 0x000001DE84B05140, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1795} normal block at 0x000001DE84B051B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1784} normal block at 0x000001DE84B056F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1773} normal block at 0x000001DE84B05220, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1762} normal block at 0x000001DE84B05530, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1731} normal block at 0x000001DE84AEF270, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1720} normal block at 0x000001DE84AF0370, 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) : {1717} normal block at 0x000001DE84B05BB0, 8 bytes long.
Data: < > 00 00 A6 84 DE 01 00 00
{999} normal block at 0x000001DE84AF06C0, 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 0x000001DE84B06830, 8 bytes long.
Data: < l > C0 6C B0 84 DE 01 00 00
{295} normal block at 0x000001DE84AF1F20, 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 0x000001DE84B06380, 16 bytes long.
Data: < k > C8 6B B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DE84B06100, 16 bytes long.
Data: < k > A0 6B B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DE84B01210, 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 0x000001DE84B06330, 16 bytes long.
Data: <xk > 78 6B B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DE84B060B0, 16 bytes long.
Data: <Pk > 50 6B B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DE84B05B60, 16 bytes long.
Data: <(k > 28 6B B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DE84B05C50, 16 bytes long.
Data: < k > 00 6B B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DE84B05290, 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 0x000001DE84B06060, 16 bytes long.
Data: < > D8 ED AE 84 DE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DE84B01570, 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 0x000001DE84B06740, 16 bytes long.
Data: < > B0 ED AE 84 DE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DE84B066F0, 16 bytes long.
Data: < > 88 ED AE 84 DE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DE84B067E0, 16 bytes long.
Data: <` > 60 ED AE 84 DE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DE84B05E30, 16 bytes long.
Data: <8 > 38 ED AE 84 DE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DE84B06560, 16 bytes long.
Data: < > 10 ED AE 84 DE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DE84B062E0, 16 bytes long.
Data: < > E8 EC AE 84 DE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DE84B01750, 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 0x000001DE84B06510, 16 bytes long.
Data: < > C0 EC AE 84 DE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DE84AEECC0, 320 bytes long.
Data: < e P > 10 65 B0 84 DE 01 00 00 50 17 B0 84 DE 01 00 00
{274} normal block at 0x000001DE84B06010, 16 bytes long.
Data: < j > E0 6A B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DE84B05D40, 16 bytes long.
Data: < j > B8 6A B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DE84B00BB0, 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 0x000001DE84B05CF0, 16 bytes long.
Data: < j > 90 6A B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DE84B01510, 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 0x000001DE84B06290, 16 bytes long.
Data: < i > D8 69 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DE84B05B10, 16 bytes long.
Data: < i > B0 69 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DE84B066A0, 16 bytes long.
Data: < i > 88 69 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DE84B05E80, 16 bytes long.
Data: <`i > 60 69 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DE84B06420, 16 bytes long.
Data: <8i > 38 69 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DE84B05AC0, 16 bytes long.
Data: < i > 10 69 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DE84B05930, 16 bytes long.
Data: < V > 80 56 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DE84B05680, 40 bytes long.
Data: <0Y p > 30 59 B0 84 DE 01 00 00 70 F2 AE 84 DE 01 00 00
{260} normal block at 0x000001DE84B05A70, 16 bytes long.
Data: < h > F0 68 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DE84B05A20, 16 bytes long.
Data: < h > C8 68 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DE84B011B0, 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 0x000001DE84B06600, 16 bytes long.
Data: < h > A0 68 B0 84 DE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DE84B068A0, 992 bytes long.
Data: < f > 00 66 B0 84 DE 01 00 00 B0 11 B0 84 DE 01 00 00
{92} normal block at 0x000001DE84B01690, 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 0x000001DE84AFD700, 16 bytes long.
Data: < > 00 03 AF 84 DE 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001DE84AF0300, 40 bytes long.
Data: < > 00 D7 AF 84 DE 01 00 00 90 16 B0 84 DE 01 00 00
{69} normal block at 0x000001DE84AFE0B0, 16 bytes long.
Data: < > 80 EA 10 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DE84AFD520, 16 bytes long.
Data: <@ > 40 E9 10 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DE84AFDC50, 16 bytes long.
Data: < W > F8 57 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DE84AFD980, 16 bytes long.
Data: < W > D8 57 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DE84AFD4D0, 16 bytes long.
Data: <P > 50 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DE84AFD610, 16 bytes long.
Data: <0 > 30 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DE84AFD8E0, 16 bytes long.
Data: < > E0 02 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DE84AFDA70, 16 bytes long.
Data: < > 10 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DE84AFD1B0, 16 bytes long.
Data: <p > 70 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DE84AFDF20, 16 bytes long.
Data: < > 18 C0 0B 9C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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