Task 38613992
| Name | hif2a_A39_A27_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND3528_0 |
| Workunit | 31566397 |
| Created | 17 Apr 2026, 6:10:06 UTC |
| Sent | 17 Apr 2026, 6:10:11 UTC |
| Report deadline | 22 Apr 2026, 6:10:11 UTC |
| Received | 18 Apr 2026, 17:25:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 635638 |
| Run time | 5 hours 28 min 10 sec |
| CPU time | 5 hours 4 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,383.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 498.16 MB |
| Peak swap size | 9.84 GB |
| Peak disk usage | 4.30 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:45:39 (3752): wrapper (7.9.26016): starting
06:45:39 (3752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
06:45:40 (3752): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:45:40 (3752): 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\5\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\5\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) : {3835635} normal block at 0x0000021B4DC1DC90, 8 bytes long.
Data: < M > 00 00 BA 4D 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x0000021B4FD64B00, 1080 bytes long.
Data: <|( > 7C 28 00 00 CD CD CD CD 9C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000021B4DC10EA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:57:14 (6620): wrapper (7.9.26016): starting
08:57:14 (6620): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x00000250986CD800, 8 bytes long.
Data: < d P > 00 00 64 98 50 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x00000250986BD910, 1080 bytes long.
Data: <\ > 5C 81 00 00 CD CD CD CD 14 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000250986C0FE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:22:33 (36236): wrapper (7.9.26016): starting
10:22:33 (36236): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001A07FE3E070, 8 bytes long.
Data: < K > 00 00 4B 00 A0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001A07FE2D910, 1080 bytes long.
Data: < } > B8 7D 00 00 CD CD CD CD F8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001A07FE313A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:31:56 (37064): wrapper (7.9.26016): starting
10:31:56 (37064): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x0000023B1FD4E2F0, 8 bytes long.
Data: < ; > 00 00 CD 1F 3B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x0000023B1FD3D910, 1080 bytes long.
Data: < 8 > A0 38 00 00 CD CD CD CD D0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023B1FD414E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:45:58 (37472): wrapper (7.9.26016): starting
10:45:58 (37472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001B1A82CDFD0, 8 bytes long.
Data: < ' > 00 00 27 A8 B1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001B1AA3F5CC0, 1080 bytes long.
Data: < y > 84 79 00 00 CD CD CD CD AC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001B1A82C13A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:11:35 (5316): wrapper (7.9.26016): starting
14:11:35 (5316): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x0000029DEDD1E860, 8 bytes long.
Data: < > 00 00 CE ED 9D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x0000029DEDD25A50, 1080 bytes long.
Data: <ht > 68 74 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000029DEDD11EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:24:00 (34280): wrapper (7.9.26016): starting
15:24:00 (34280): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x00000281D94C0070, 8 bytes long.
Data: < D > 00 00 44 D9 81 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x00000281D94C9000, 1080 bytes long.
Data: < < > E8 3C 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000281D94B0AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:33:52 (17772): wrapper (7.9.26016): starting
15:33:52 (17772): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x00000258F404D770, 8 bytes long.
Data: < X > 00 00 02 F4 58 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x00000258F403D910, 1080 bytes long.
Data: << > 3C 8A 00 00 CD CD CD CD F0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000258F4041EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:37:07 (6208): wrapper (7.9.26016): starting
16:37:07 (6208): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000002374083D3A0, 8 bytes long.
Data: < @7 > 00 00 81 40 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000002374091E970, 1080 bytes long.
Data: < > 88 93 00 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023740830AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:56:11 (37472): wrapper (7.9.26016): starting
16:56:11 (37472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:25:29 (37472): C:/Windows/system32/cmd.exe exited; CPU time 4971.500000
18:25:29 (37472): 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: 94564212 bytes.
Dumping objects ->
{3850406} normal block at 0x000001DE99F24CC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850395} normal block at 0x000001DE99F25350, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850384} normal block at 0x000001DE99F25BA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850373} normal block at 0x000001DE99F25900, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850362} normal block at 0x000001DE99F255F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850331} normal block at 0x000001DE99F2D0D0, 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) : {3850318} normal block at 0x000001DE97F2DA90, 8 bytes long.
Data: < > 00 00 F0 97 DE 01 00 00
{3848764} normal block at 0x000001DE97F2D220, 8 bytes long.
Data: < > 10 D9 F1 97 DE 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001DE97F21F10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001DE97F1EEC0, 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 0x000001DE97F35F00, 16 bytes long.
Data: < f > 08 66 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001DE97F35370, 16 bytes long.
Data: < e > E0 65 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001DE97F2F810, 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 0x000001DE97F35E10, 16 bytes long.
Data: < e > B8 65 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001DE97F35BE0, 16 bytes long.
Data: < e > 90 65 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DE97F358C0, 16 bytes long.
Data: <he > 68 65 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001DE97F35870, 16 bytes long.
Data: <@e > 40 65 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DE97F33B30, 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 0x000001DE97F359B0, 16 bytes long.
Data: < > A8 B6 F1 97 DE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DE97F2F510, 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 0x000001DE97F357D0, 16 bytes long.
Data: < > 80 B6 F1 97 DE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DE97F35960, 16 bytes long.
Data: <X > 58 B6 F1 97 DE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DE97F36270, 16 bytes long.
Data: <0 > 30 B6 F1 97 DE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DE97F360E0, 16 bytes long.
Data: < > 08 B6 F1 97 DE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DE97F35B90, 16 bytes long.
Data: < > E0 B5 F1 97 DE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DE97F36130, 16 bytes long.
Data: < > B8 B5 F1 97 DE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DE97F301D0, 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 0x000001DE97F35320, 16 bytes long.
Data: < > 90 B5 F1 97 DE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DE97F1B590, 320 bytes long.
Data: < S > 20 53 F3 97 DE 01 00 00 D0 01 F3 97 DE 01 00 00
{282} normal block at 0x000001DE97F36090, 16 bytes long.
Data: < e > 20 65 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DE97F35460, 16 bytes long.
Data: < d > F8 64 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DE97F2FF90, 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 0x000001DE97F35780, 16 bytes long.
Data: < d > D0 64 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DE97F2F8D0, 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 0x000001DE97F35DC0, 16 bytes long.
Data: < d > 18 64 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001DE97F356E0, 16 bytes long.
Data: < c > F0 63 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DE97F355F0, 16 bytes long.
Data: < c > C8 63 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DE97F35B40, 16 bytes long.
Data: < c > A0 63 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DE97F355A0, 16 bytes long.
Data: <xc > 78 63 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DE97F35D70, 16 bytes long.
Data: <Pc > 50 63 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DE97F35EB0, 16 bytes long.
Data: < 8 > 20 38 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DE97F33820, 40 bytes long.
Data: < ^ > B0 5E F3 97 DE 01 00 00 D0 D0 F2 99 DE 01 00 00
{268} normal block at 0x000001DE97F35C80, 16 bytes long.
Data: <0c > 30 63 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DE97F35AA0, 16 bytes long.
Data: < c > 08 63 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DE97F2F570, 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 0x000001DE97F35FF0, 16 bytes long.
Data: < b > E0 62 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DE97F362E0, 992 bytes long.
Data: < _ p > F0 5F F3 97 DE 01 00 00 70 F5 F2 97 DE 01 00 00
{100} normal block at 0x000001DE97F2FD50, 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 0x000001DE97F2DBD0, 16 bytes long.
Data: < 9 > 00 39 F3 97 DE 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001DE97F33900, 40 bytes long.
Data: < P > D0 DB F2 97 DE 01 00 00 50 FD F2 97 DE 01 00 00
{75} normal block at 0x000001DE97F2D770, 16 bytes long.
Data: < > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001DE97F2DE50, 16 bytes long.
Data: <@ > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001DE97F2D040, 16 bytes long.
Data: < W > F8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DE97F2DAE0, 16 bytes long.
Data: < W > D8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DE97F2D270, 16 bytes long.
Data: <P > 50 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DE97F2D180, 16 bytes long.
Data: <0 > 30 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DE97F2D6D0, 16 bytes long.
Data: < > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DE97F2D2C0, 16 bytes long.
Data: < > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DE97F2D680, 16 bytes long.
Data: <p > 70 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DE97F2D7C0, 16 bytes long.
Data: < > 18 C0 BD D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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