Task 38635423
| Name | shp2_A20_A10_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND8189_0 |
| Workunit | 31583879 |
| Created | 28 Apr 2026, 13:12:32 UTC |
| Sent | 28 Apr 2026, 13:17:24 UTC |
| Report deadline | 3 May 2026, 13:17:24 UTC |
| Received | 29 Apr 2026, 14:35:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 4 hours 21 min 27 sec |
| CPU time | 4 hours 21 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 925.05 MB |
| Peak swap size | 13.32 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:20:29 (34252): wrapper (7.9.26016): starting
03:20:29 (34252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
03:20:30 (34252): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:20:30 (34252): 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\32\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\32\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) : {3835107} normal block at 0x0000014E868EBDB0, 8 bytes long.
Data: < N > 00 00 84 86 4E 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000014E869CDFA0, 1080 bytes long.
Data: < - > 08 2D 00 00 CD CD CD CD D8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000014E868DF9D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
04:01:27 (36888): wrapper (7.9.26016): starting
04:01:27 (36888): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000024CA4685EC0, 8 bytes long.
Data: < U L > 00 00 55 A4 4C 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000024CA4686EE0, 1080 bytes long.
Data: < | > E8 7C 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
04:39:59 (10580): wrapper (7.9.26016): starting
04:39:59 (10580): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001E4908A5DD0, 8 bytes long.
Data: < z > 00 00 7A 90 E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E4908A6EE0, 1080 bytes long.
Data: <H& > 48 26 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
04:44:21 (24444): wrapper (7.9.26016): starting
04:44:21 (24444): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000025AF5866000, 8 bytes long.
Data: < s Z > 00 00 73 F5 5A 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000025AF5866EE0, 1080 bytes long.
Data: < > 08 93 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
04:55:01 (25592): wrapper (7.9.26016): starting
04:55:01 (25592): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000024CF1BE6320, 8 bytes long.
Data: < L > 00 00 AC F1 4C 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000024CF1BE6EE0, 1080 bytes long.
Data: <(Z > 28 5A 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
05:04:52 (22240): wrapper (7.9.26016): starting
05:04:52 (22240): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000022925D45C90, 8 bytes long.
Data: < %) > 00 00 C6 25 29 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000022925D46EE0, 1080 bytes long.
Data: <h9 > 68 39 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
05:10:44 (18348): wrapper (7.9.26016): starting
05:10:44 (18348): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001C9DAC864B0, 8 bytes long.
Data: < > 00 00 BC DA C9 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C9DAC86EE0, 1080 bytes long.
Data: <T > 54 8D 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
09:11:27 (27240): wrapper (7.9.26016): starting
09:11:27 (27240): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001BEAB215EC0, 8 bytes long.
Data: < > 00 00 17 AB BE 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001BEAB216EE0, 1080 bytes long.
Data: <dV > 64 56 00 00 CD CD CD CD CC 01 00 00 00 00 00 00
Object dump complete.
09:24:57 (6360): wrapper (7.9.26016): starting
09:24:57 (6360): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:33:25 (6360): C:/Windows/system32/cmd.exe exited; CPU time 4161.062500
10:33:25 (6360): 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: 77969159 bytes.
Dumping objects ->
{1541} normal block at 0x000001F73FE55360, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001F73FE556E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x000001F73FE55910, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x000001F73FE55600, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x000001F73FE55520, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x000001F73FE3EDD0, 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) : {1453} normal block at 0x000001F73FE56550, 8 bytes long.
Data: < ? > 00 00 D6 3F F7 01 00 00
{305} normal block at 0x000001F73FE56320, 8 bytes long.
Data: < n ? > E0 6E E5 3F F7 01 00 00
{296} normal block at 0x000001F73FE47D20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001F73FE55E70, 16 bytes long.
Data: < m ? > E8 6D E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F73FE56780, 16 bytes long.
Data: < m ? > C0 6D E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F73FE51790, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001F73FE56410, 16 bytes long.
Data: < m ? > 98 6D E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F73FE56460, 16 bytes long.
Data: <pm ? > 70 6D E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F73FE563C0, 16 bytes long.
Data: <Hm ? > 48 6D E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F73FE56050, 16 bytes long.
Data: < m ? > 20 6D E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F73FE55590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001F73FE56A00, 16 bytes long.
Data: <8 ? > 38 0E E4 3F F7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F73FE51C10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001F73FE55C40, 16 bytes long.
Data: < ? > 10 0E E4 3F F7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F73FE567D0, 16 bytes long.
Data: < ? > E8 0D E4 3F F7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F73FE56870, 16 bytes long.
Data: < ? > C0 0D E4 3F F7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F73FE561E0, 16 bytes long.
Data: < ? > 98 0D E4 3F F7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F73FE56370, 16 bytes long.
Data: <p ? > 70 0D E4 3F F7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F73FE56820, 16 bytes long.
Data: <H ? > 48 0D E4 3F F7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F73FE516D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001F73FE56000, 16 bytes long.
Data: < ? > 20 0D E4 3F F7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F73FE40D20, 320 bytes long.
Data: < ` ? ? > 00 60 E5 3F F7 01 00 00 D0 16 E5 3F F7 01 00 00
{275} normal block at 0x000001F73FE55D80, 16 bytes long.
Data: < m ? > 00 6D E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F73FE56140, 16 bytes long.
Data: < l ? > D8 6C E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F73FE51490, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001F73FE562D0, 16 bytes long.
Data: < l ? > B0 6C E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F73FE513D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001F73FE56910, 16 bytes long.
Data: < k ? > F8 6B E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F73FE55CE0, 16 bytes long.
Data: < k ? > D0 6B E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F73FE56500, 16 bytes long.
Data: < k ? > A8 6B E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F73FE55F60, 16 bytes long.
Data: < k ? > 80 6B E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F73FE55FB0, 16 bytes long.
Data: <Xk ? > 58 6B E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F73FE566E0, 16 bytes long.
Data: <0k ? > 30 6B E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F73FE564B0, 16 bytes long.
Data: <pV ? > 70 56 E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F73FE55670, 40 bytes long.
Data: < d ? ? > B0 64 E5 3F F7 01 00 00 D0 ED E3 3F F7 01 00 00
{261} normal block at 0x000001F73FE56280, 16 bytes long.
Data: < k ? > 10 6B E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F73FE56230, 16 bytes long.
Data: < j ? > E8 6A E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F73FE514F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001F73FE56190, 16 bytes long.
Data: < j ? > C0 6A E5 3F F7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F73FE56AC0, 992 bytes long.
Data: < a ? ? > 90 61 E5 3F F7 01 00 00 F0 14 E5 3F F7 01 00 00
{93} normal block at 0x000001F73FE51610, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001F73FE4BDB0, 16 bytes long.
Data: < ? > 00 D5 E3 3F F7 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F73FE3D500, 40 bytes long.
Data: < ? ? > B0 BD E4 3F F7 01 00 00 10 16 E5 3F F7 01 00 00
{70} normal block at 0x000001F73FE4C1C0, 16 bytes long.
Data: < F > 80 EA 46 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F73FE4BF90, 16 bytes long.
Data: <@ F > 40 E9 46 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F73FE4C0D0, 16 bytes long.
Data: < WC > F8 57 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F73FE4BA40, 16 bytes long.
Data: < WC > D8 57 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F73FE4C170, 16 bytes long.
Data: <P C > 50 04 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F73FE4C710, 16 bytes long.
Data: <0 C > 30 04 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F73FE4C6C0, 16 bytes long.
Data: < C > E0 02 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F73FE4C670, 16 bytes long.
Data: < C > 10 04 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F73FE4BC70, 16 bytes long.
Data: <p C > 70 04 43 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F73FE4C760, 16 bytes long.
Data: < A > 18 C0 41 F0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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