Task 38635322
| Name | shp2_A04_A02_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND6665_0 |
| Workunit | 31583784 |
| Created | 28 Apr 2026, 13:07:30 UTC |
| Sent | 28 Apr 2026, 13:17:24 UTC |
| Report deadline | 3 May 2026, 13:17:24 UTC |
| Received | 29 Apr 2026, 7:19:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 3 hours 26 min 25 sec |
| CPU time | 3 hours 26 min 25 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 | 902.91 MB |
| Peak swap size | 13.34 GB |
| Peak disk usage | 3.17 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:24:36 (39220): wrapper (7.9.26016): starting
16:24:36 (39220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
16:24:37 (39220): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:24:37 (39220): 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.
21:38:03 (8876): wrapper (7.9.26016): starting
21:38:03 (8876): 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 0x0000026D006B6960, 8 bytes long.
Data: < W m > 00 00 57 00 6D 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000026D006B6EE0, 1080 bytes long.
Data: < S > F4 53 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
21:43:33 (12672): wrapper (7.9.26016): starting
21:43:33 (12672): 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 0x000001C302A35FB0, 8 bytes long.
Data: < > 00 00 81 02 C3 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C302A36EE0, 1080 bytes long.
Data: <8 > 38 1B 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
21:52:43 (34124): wrapper (7.9.26016): starting
21:52:43 (34124): 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 0x000001FA55F46960, 8 bytes long.
Data: < U > 00 00 DB 55 FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001FA55F46EE0, 1080 bytes long.
Data: <X[ > 58 5B 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
22:22:14 (17008): wrapper (7.9.26016): starting
22:22:14 (17008): 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 0x0000026C42BF6550, 8 bytes long.
Data: < Bl > 00 00 99 42 6C 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000026C42BF6EE0, 1080 bytes long.
Data: < ~ > 90 7E 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
00:19:22 (30364): wrapper (7.9.26016): starting
00:19:22 (30364): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001BF77C161E0, 8 bytes long.
Data: < w > 00 00 B8 77 BF 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001BF77C16EE0, 1080 bytes long.
Data: < z > BC 7A 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
00:22:34 (25604): wrapper (7.9.26016): starting
00:22:34 (25604): 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 0x0000021C88DC5B50, 8 bytes long.
Data: < > 00 00 B7 88 1C 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000021C88DC6EE0, 1080 bytes long.
Data: < : > 08 3A 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
00:44:04 (9872): wrapper (7.9.26016): starting
00:44:04 (9872): 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 0x0000025B383D5CE0, 8 bytes long.
Data: < 18[ > 00 00 31 38 5B 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000025B383D6EE0, 1080 bytes long.
Data: <L > 4C 09 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
00:48:53 (5136): wrapper (7.9.26016): starting
00:48:53 (5136): 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 0x00000159B5186A50, 8 bytes long.
Data: < Y > 00 00 08 B5 59 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000159B5186EE0, 1080 bytes long.
Data: < > D0 8F 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
01:01:08 (2424): wrapper (7.9.26016): starting
01:01:08 (2424): 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
03:17:09 (2424): C:/Windows/system32/cmd.exe exited; CPU time 8307.968750
03:17:09 (2424): 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: 161037265 bytes.
Dumping objects ->
{1541} normal block at 0x0000029F3C0F57C0, 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 0x0000029F3C0F5520, 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 0x0000029F3C0F54B0, 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 0x0000029F3C0F53D0, 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 0x0000029F3C0F5910, 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 0x0000029F3C0DEDD0, 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 0x0000029F3C0F6500, 8 bytes long.
Data: < ; > 00 00 FF 3B 9F 02 00 00
{305} normal block at 0x0000029F3C0F5B00, 8 bytes long.
Data: < n < > E0 6E 0F 3C 9F 02 00 00
{296} normal block at 0x0000029F3C0E7930, 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 0x0000029F3C0F5CE0, 16 bytes long.
Data: < m < > E8 6D 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000029F3C0F6A50, 16 bytes long.
Data: < m < > C0 6D 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029F3C0F1550, 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 0x0000029F3C0F6140, 16 bytes long.
Data: < m < > 98 6D 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029F3C0F61E0, 16 bytes long.
Data: <pm < > 70 6D 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029F3C0F60F0, 16 bytes long.
Data: <Hm < > 48 6D 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029F3C0F69B0, 16 bytes long.
Data: < m < > 20 6D 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029F3C0F5360, 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 0x0000029F3C0F6910, 16 bytes long.
Data: <8 < > 38 0E 0E 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029F3C0F1490, 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 0x0000029F3C0F68C0, 16 bytes long.
Data: < < > 10 0E 0E 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029F3C0F6730, 16 bytes long.
Data: < < > E8 0D 0E 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029F3C0F6870, 16 bytes long.
Data: < < > C0 0D 0E 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029F3C0F6A00, 16 bytes long.
Data: < < > 98 0D 0E 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029F3C0F5EC0, 16 bytes long.
Data: <p < > 70 0D 0E 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029F3C0F66E0, 16 bytes long.
Data: <H < > 48 0D 0E 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029F3C0F13D0, 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 0x0000029F3C0F6550, 16 bytes long.
Data: < < > 20 0D 0E 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029F3C0E0D20, 320 bytes long.
Data: <Pe < < > 50 65 0F 3C 9F 02 00 00 D0 13 0F 3C 9F 02 00 00
{275} normal block at 0x0000029F3C0F67D0, 16 bytes long.
Data: < m < > 00 6D 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029F3C0F5E20, 16 bytes long.
Data: < l < > D8 6C 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029F3C0F1F10, 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 0x0000029F3C0F6960, 16 bytes long.
Data: < l < > B0 6C 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029F3C0F1D90, 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 0x0000029F3C0F60A0, 16 bytes long.
Data: < k < > F8 6B 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029F3C0F6820, 16 bytes long.
Data: < k < > D0 6B 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029F3C0F6410, 16 bytes long.
Data: < k < > A8 6B 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029F3C0F6690, 16 bytes long.
Data: < k < > 80 6B 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029F3C0F6780, 16 bytes long.
Data: <Xk < > 58 6B 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029F3C0F6640, 16 bytes long.
Data: <0k < > 30 6B 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029F3C0F5DD0, 16 bytes long.
Data: <@T < > 40 54 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029F3C0F5440, 40 bytes long.
Data: < ] < < > D0 5D 0F 3C 9F 02 00 00 D0 ED 0D 3C 9F 02 00 00
{261} normal block at 0x0000029F3C0F5FB0, 16 bytes long.
Data: < k < > 10 6B 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029F3C0F65A0, 16 bytes long.
Data: < j < > E8 6A 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029F3C0F1670, 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 0x0000029F3C0F6230, 16 bytes long.
Data: < j < > C0 6A 0F 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029F3C0F6AC0, 992 bytes long.
Data: <0b < p < > 30 62 0F 3C 9F 02 00 00 70 16 0F 3C 9F 02 00 00
{93} normal block at 0x0000029F3C0F14F0, 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 0x0000029F3C0EC710, 16 bytes long.
Data: < < > 00 D5 0D 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000029F3C0DD500, 40 bytes long.
Data: < < < > 10 C7 0E 3C 9F 02 00 00 F0 14 0F 3C 9F 02 00 00
{70} normal block at 0x0000029F3C0EB9A0, 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 0x0000029F3C0EC530, 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 0x0000029F3C0EBB30, 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 0x0000029F3C0EB950, 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 0x0000029F3C0EBD60, 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 0x0000029F3C0EBF40, 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 0x0000029F3C0EBA90, 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 0x0000029F3C0EC4E0, 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 0x0000029F3C0EB9F0, 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 0x0000029F3C0EBA40, 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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