Task 38622110
| Name | p38_2_A32_A23_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND5478_0 |
| Workunit | 31572918 |
| Created | 20 Apr 2026, 13:57:37 UTC |
| Sent | 20 Apr 2026, 13:57:46 UTC |
| Report deadline | 25 Apr 2026, 13:57:46 UTC |
| Received | 21 Apr 2026, 13:48:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 635638 |
| Run time | 6 hours 50 min 38 sec |
| CPU time | 6 hours 11 min 19 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 | 715.11 MB |
| Peak swap size | 10.23 GB |
| Peak disk usage | 4.46 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:21:59 (40500): wrapper (7.9.26016): starting
05:21:59 (40500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
05:22:00 (40500): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:22:00 (40500): 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 0x0000025C7887E2F0, 8 bytes long.
Data: < x\ > 00 00 85 78 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x0000025C7886D910, 1080 bytes long.
Data: < { > 00 7B 00 00 CD CD CD CD A4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000025C78871260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:32:00 (39416): wrapper (7.9.26016): starting
08:32:00 (39416): 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 0x000001AFCA50DBD0, 8 bytes long.
Data: < G > 00 00 47 CA AF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001AFCA4FD910, 1080 bytes long.
Data: <0F > 30 46 00 00 CD CD CD CD C8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001AFCA502550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:36:34 (21424): wrapper (7.9.26016): starting
09:36:34 (21424): 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
14:47:34 (21424): C:/Windows/system32/cmd.exe exited; CPU time 16911.593750
14:47:34 (21424): 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: 328280008 bytes.
Dumping objects ->
{3850406} normal block at 0x0000019C55805BE0, 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 0x0000019C55804EC0, 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 0x0000019C55804D70, 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 0x0000019C558057F0, 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 0x0000019C55805A90, 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 0x0000019C5580CD80, 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 0x0000019C537EDE10, 8 bytes long.
Data: < S > 00 00 D5 53 9C 01 00 00
{3848764} normal block at 0x0000019C537ED960, 8 bytes long.
Data: < }S > 10 D9 7D 53 9C 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000019C537E1870, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000019C537E2690, 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 0x0000019C537F5880, 16 bytes long.
Data: <8i S > 38 69 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000019C537F6410, 16 bytes long.
Data: < i S > 10 69 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000019C537EFAE0, 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 0x0000019C537F63C0, 16 bytes long.
Data: < h S > E8 68 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000019C537F62D0, 16 bytes long.
Data: < h S > C0 68 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000019C537F58D0, 16 bytes long.
Data: < h S > 98 68 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019C537F6280, 16 bytes long.
Data: <ph S > 70 68 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019C537F4090, 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 0x0000019C537F6460, 16 bytes long.
Data: < }S > F8 EF 7D 53 9C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019C537EFD80, 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 0x0000019C537F6140, 16 bytes long.
Data: < }S > D0 EF 7D 53 9C 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019C537F60F0, 16 bytes long.
Data: < }S > A8 EF 7D 53 9C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019C537F5B00, 16 bytes long.
Data: < }S > 80 EF 7D 53 9C 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019C537F6050, 16 bytes long.
Data: <X }S > 58 EF 7D 53 9C 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019C537F5FB0, 16 bytes long.
Data: <0 }S > 30 EF 7D 53 9C 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019C537F5790, 16 bytes long.
Data: < }S > 08 EF 7D 53 9C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019C537F0320, 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 0x0000019C537F60A0, 16 bytes long.
Data: < }S > E0 EE 7D 53 9C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019C537DEEE0, 320 bytes long.
Data: < ` S S > A0 60 7F 53 9C 01 00 00 20 03 7F 53 9C 01 00 00
{282} normal block at 0x0000019C537F56F0, 16 bytes long.
Data: <Ph S > 50 68 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019C537F5BF0, 16 bytes long.
Data: <(h S > 28 68 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019C537F01A0, 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 0x0000019C537F5F60, 16 bytes long.
Data: < h S > 00 68 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019C537F0020, 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 0x0000019C537F56A0, 16 bytes long.
Data: <Hg S > 48 67 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019C537F6230, 16 bytes long.
Data: < g S > 20 67 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019C537F5F10, 16 bytes long.
Data: < f S > F8 66 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019C537F5C90, 16 bytes long.
Data: < f S > D0 66 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019C537F5EC0, 16 bytes long.
Data: < f S > A8 66 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019C537F6550, 16 bytes long.
Data: < f S > 80 66 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019C537F5E70, 16 bytes long.
Data: < > S > D0 3E 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019C537F3ED0, 40 bytes long.
Data: <p^ S U > 70 5E 7F 53 9C 01 00 00 80 CD 80 55 9C 01 00 00
{268} normal block at 0x0000019C537F61E0, 16 bytes long.
Data: <`f S > 60 66 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019C537F5AB0, 16 bytes long.
Data: <8f S > 38 66 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019C537F0560, 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 0x0000019C537F5650, 16 bytes long.
Data: < f S > 10 66 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019C537F6610, 992 bytes long.
Data: <PV S ` S > 50 56 7F 53 9C 01 00 00 60 05 7F 53 9C 01 00 00
{100} normal block at 0x0000019C537EFA80, 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 0x0000019C537EE180, 16 bytes long.
Data: < = S > 10 3D 7F 53 9C 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000019C537F3D10, 40 bytes long.
Data: < ~S ~S > 80 E1 7E 53 9C 01 00 00 80 FA 7E 53 9C 01 00 00
{75} normal block at 0x0000019C537EE2C0, 16 bytes long.
Data: < > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000019C537ED690, 16 bytes long.
Data: <@ > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000019C537EDFF0, 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 0x0000019C537EDDC0, 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 0x0000019C537ED5F0, 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 0x0000019C537EDBE0, 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 0x0000019C537ED640, 16 bytes long.
Data: < > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019C537EE0E0, 16 bytes long.
Data: < > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019C537ED8C0, 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 0x0000019C537ED5A0, 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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