Task 38618963
| Name | hif2a_A39_A27_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND3528_0 |
| Workunit | 31570379 |
| Created | 18 Apr 2026, 17:26:05 UTC |
| Sent | 18 Apr 2026, 17:26:08 UTC |
| Report deadline | 23 Apr 2026, 17:26:08 UTC |
| Received | 20 Apr 2026, 11:25:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 635638 |
| Run time | 5 hours 49 min 27 sec |
| CPU time | 5 hours 21 min 13 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 | 500.83 MB |
| Peak swap size | 9.84 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:14:25 (36096): wrapper (7.9.26016): starting
15:14:25 (36096): 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
15:14:26 (36096): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:14:26 (36096): 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 0x00000267BCC0D920, 8 bytes long.
Data: < g > 00 00 BE BC 67 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x00000267BEE25380, 1080 bytes long.
Data: < > F4 0E 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000267BCC00D50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:38:52 (7320): wrapper (7.9.26016): starting
20:38:52 (7320): 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 0x00000289CAE3DC20, 8 bytes long.
Data: < 5 > 00 00 35 CB 89 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x00000289CAE2D910, 1080 bytes long.
Data: < > 20 91 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000289CAE31B50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:03:50 (19400): wrapper (7.9.26016): starting
21:03:50 (19400): 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¡£
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x00000210D84BD9E0, 8 bytes long.
Data: < E > 00 00 45 D8 10 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x00000210D84AD910, 1080 bytes long.
Data: < - > 98 2D 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000210D84B18A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:07:46 (15212): wrapper (7.9.26016): starting
21:07:46 (15212): 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 0x00000143BD13E1E0, 8 bytes long.
Data: < C > 00 00 11 BD 43 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x00000143BF317380, 1080 bytes long.
Data: <D6 > 44 36 00 00 CD CD CD CD 20 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000143BD130C20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:37:57 (28596): wrapper (7.9.26016): starting
22:37:57 (28596): 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 0x000002388922DDC0, 8 bytes long.
Data: < 8 > 00 00 20 89 38 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x0000023889235A50, 1080 bytes long.
Data: <l+ > 6C 2B 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000238892214B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:07:09 (15876): wrapper (7.9.26016): starting
23:07:09 (15876): 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 0x000001E34AF6D650, 8 bytes long.
Data: < J > 00 00 F1 4A E3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001E34D077B20, 1080 bytes long.
Data: < L > FC 06 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E34AF61620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:13:54 (26932): wrapper (7.9.26016): starting
23:13:54 (26932): 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
00:40:59 (26932): C:/Windows/system32/cmd.exe exited; CPU time 4750.140625
00:40:59 (26932): 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: 98272932 bytes.
Dumping objects ->
{3850406} normal block at 0x000002A967FB6E10, 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 0x000002A967FB7580, 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 0x000002A967FB7890, 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 0x000002A967FB75F0, 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 0x000002A967FB6F60, 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 0x000002A967EDD850, 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 0x000002A965E4D940, 8 bytes long.
Data: < 'f > 00 00 27 66 A9 02 00 00
{3848764} normal block at 0x000002A965E4E160, 8 bytes long.
Data: < e > 10 D9 E3 65 A9 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002A965E414E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000002A965E41CA0, 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 0x000002A965E56450, 16 bytes long.
Data: <xi e > 78 69 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002A965E559B0, 16 bytes long.
Data: <Pi e > 50 69 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002A965E50230, 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 0x000002A965E56310, 16 bytes long.
Data: <(i e > 28 69 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002A965E56270, 16 bytes long.
Data: < i e > 00 69 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002A965E56220, 16 bytes long.
Data: < h e > D8 68 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002A965E561D0, 16 bytes long.
Data: < h e > B0 68 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002A965E53B20, 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 0x000002A965E55780, 16 bytes long.
Data: < e > A8 B6 E3 65 A9 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A965E501D0, 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 0x000002A965E55A50, 16 bytes long.
Data: < e > 80 B6 E3 65 A9 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A965E55A00, 16 bytes long.
Data: <X e > 58 B6 E3 65 A9 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A965E556E0, 16 bytes long.
Data: <0 e > 30 B6 E3 65 A9 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A965E55820, 16 bytes long.
Data: < e > 08 B6 E3 65 A9 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A965E55C80, 16 bytes long.
Data: < e > E0 B5 E3 65 A9 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A965E55C30, 16 bytes long.
Data: < e > B8 B5 E3 65 A9 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A965E4FC30, 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 0x000002A965E56180, 16 bytes long.
Data: < e > 90 B5 E3 65 A9 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A965E3B590, 320 bytes long.
Data: < a e 0 e > 80 61 E5 65 A9 02 00 00 30 FC E4 65 A9 02 00 00
{282} normal block at 0x000002A965E56130, 16 bytes long.
Data: < h e > 90 68 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A965E55B90, 16 bytes long.
Data: <hh e > 68 68 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A965E4F9F0, 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 0x000002A965E55B40, 16 bytes long.
Data: <@h e > 40 68 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A965E4F870, 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 0x000002A965E55AF0, 16 bytes long.
Data: < g e > 88 67 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A965E560E0, 16 bytes long.
Data: <`g e > 60 67 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A965E55910, 16 bytes long.
Data: <8g e > 38 67 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A965E55690, 16 bytes long.
Data: < g e > 10 67 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A965E56090, 16 bytes long.
Data: < f e > E8 66 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A965E55FF0, 16 bytes long.
Data: < f e > C0 66 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A965E55D20, 16 bytes long.
Data: < > e > A0 3E E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002A965E53EA0, 40 bytes long.
Data: < ] e P g > 20 5D E5 65 A9 02 00 00 50 D8 ED 67 A9 02 00 00
{268} normal block at 0x000002A965E56400, 16 bytes long.
Data: < f e > A0 66 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A965E56360, 16 bytes long.
Data: <xf e > 78 66 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A965E50050, 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 0x000002A965E558C0, 16 bytes long.
Data: <Pf e > 50 66 E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A965E56650, 992 bytes long.
Data: < X e P e > C0 58 E5 65 A9 02 00 00 50 00 E5 65 A9 02 00 00
{100} normal block at 0x000002A965E4F990, 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 0x000002A965E4D8F0, 16 bytes long.
Data: < = e > C0 3D E5 65 A9 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000002A965E53DC0, 40 bytes long.
Data: < e e > F0 D8 E4 65 A9 02 00 00 90 F9 E4 65 A9 02 00 00
{75} normal block at 0x000002A965E4E250, 16 bytes long.
Data: < > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002A965E4D670, 16 bytes long.
Data: <@ > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002A965E4D490, 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 0x000002A965E4DDF0, 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 0x000002A965E4D6C0, 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 0x000002A965E4E110, 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 0x000002A965E4DC10, 16 bytes long.
Data: < > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A965E4DBC0, 16 bytes long.
Data: < > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A965E4D7B0, 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 0x000002A965E4DDA0, 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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