Task 38664373
| Name | test_128-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND3203_0 |
| Workunit | 31607528 |
| Created | 24 Oct 2026, 23:32:21 UTC |
| Sent | 24 Oct 2026, 23:32:30 UTC |
| Report deadline | 29 Oct 2026, 23:32:30 UTC |
| Received | 26 Oct 2026, 11:43:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647196 |
| Run time | 13 hours 57 min 31 sec |
| CPU time | 12 hours 44 min 17 sec |
| Validate state | Valid |
| Credit | 600,000.00 |
| Device peak FLOPS | 9,219.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 719.91 MB |
| Peak swap size | 6.89 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:14:56 (17960): wrapper (7.9.26016): starting
19:14:56 (17960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
19:15:01 (17960): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:15:01 (17960): 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\16\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\16\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) : {3835340} normal block at 0x000002BCCCEC0340, 8 bytes long.
Data: < : > 00 00 3A CD BC 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002BCCEB1EB30, 1080 bytes long.
Data: < \ > E8 1B 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002BCCCEB6430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:26:09 (13832): wrapper (7.9.26016): starting
22:26:09 (13832): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1687} normal block at 0x000001CE7F016690, 8 bytes long.
Data: < F > 00 00 46 7F CE 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001CE7F0175C0, 1080 bytes long.
Data: <,T H > 2C 54 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
05:25:25 (27204): wrapper (7.9.26016): starting
05:25:25 (27204): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1687} normal block at 0x000002840D885740, 8 bytes long.
Data: < > 00 00 B8 0D 84 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002840D8867B0, 1080 bytes long.
Data: <(n ` > 28 6E 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
Object dump complete.
09:06:42 (29964): wrapper (7.9.26016): starting
09:06:42 (29964): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1687} normal block at 0x0000020C86F85F70, 8 bytes long.
Data: < ' > 00 00 27 87 0C 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000020C86F86680, 1080 bytes long.
Data: < T > B8 1C 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
18:13:16 (25452): wrapper (7.9.26016): starting
18:13:16 (25452): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1687} normal block at 0x000002732A287B30, 8 bytes long.
Data: < $*s > 00 00 24 2A 73 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002732A288420, 1080 bytes long.
Data: < H P > C8 48 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
22:20:33 (17428): wrapper (7.9.26016): starting
22:20:33 (17428): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1687} normal block at 0x00000206CCD164E0, 8 bytes long.
Data: < > 00 00 19 CD 06 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000206CCD17690, 1080 bytes long.
Data: <\y T > 5C 79 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
00:32:35 (17020): wrapper (7.9.26016): starting
00:32:35 (17020): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1687} normal block at 0x0000021BE1BA6050, 8 bytes long.
Data: < > 00 00 B5 E1 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000021BE1BA67B0, 1080 bytes long.
Data: < y L > 9C 79 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
02:42:48 (31040): wrapper (7.9.26016): starting
02:42:48 (31040): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1687} normal block at 0x000001B357A37100, 8 bytes long.
Data: < W > 00 00 A0 57 B3 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001B357A383A0, 1080 bytes long.
Data: < ) H > C0 29 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
04:42:20 (22480): wrapper (7.9.26016): starting
04:42:20 (22480): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1687} normal block at 0x0000022CF4A75920, 8 bytes long.
Data: < , > 00 00 F3 F4 2C 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000022CF4A767B0, 1080 bytes long.
Data: < 6 > E4 36 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
Object dump complete.
05:59:38 (12300): wrapper (7.9.26016): starting
05:59:38 (12300): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:43:27 (12300): C:/Windows/system32/cmd.exe exited; CPU time 2311.625000
06:43:27 (12300): 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: 46878281 bytes.
Dumping objects ->
{1775} normal block at 0x000002625A0D48D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1764} normal block at 0x000002625A0D47F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1753} normal block at 0x000002625A0D45C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1742} normal block at 0x000002625A0D4940, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1731} normal block at 0x000002625A0D4B70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1700} normal block at 0x000002625A0C9E30, 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) : {1687} normal block at 0x000002625A0D5DF0, 8 bytes long.
Data: < Zb > 00 00 0A 5A 62 02 00 00
{304} normal block at 0x000002625A0D5B20, 8 bytes long.
Data: <`d Zb > 60 64 0D 5A 62 02 00 00
{295} normal block at 0x000002625A0C0410, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002625A0D5350, 16 bytes long.
Data: <hc Zb > 68 63 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002625A0D5580, 16 bytes long.
Data: <@c Zb > 40 63 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002625A0D0D00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002625A0D5D00, 16 bytes long.
Data: < c Zb > 18 63 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002625A0D5C10, 16 bytes long.
Data: < b Zb > F0 62 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002625A0D5CB0, 16 bytes long.
Data: < b Zb > C8 62 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002625A0D5AD0, 16 bytes long.
Data: < b Zb > A0 62 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002625A0D4780, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002625A0D5A80, 16 bytes long.
Data: < Zb > 18 09 0C 5A 62 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002625A0D1120, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002625A0D5080, 16 bytes long.
Data: < Zb > F0 08 0C 5A 62 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002625A0D5490, 16 bytes long.
Data: < Zb > C8 08 0C 5A 62 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002625A0D5FD0, 16 bytes long.
Data: < Zb > A0 08 0C 5A 62 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002625A0D5A30, 16 bytes long.
Data: <x Zb > 78 08 0C 5A 62 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002625A0D5E90, 16 bytes long.
Data: <P Zb > 50 08 0C 5A 62 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002625A0D5120, 16 bytes long.
Data: <( Zb > 28 08 0C 5A 62 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002625A0D05E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002625A0D5DA0, 16 bytes long.
Data: < Zb > 00 08 0C 5A 62 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002625A0C0800, 320 bytes long.
Data: < ] Zb Zb > A0 5D 0D 5A 62 02 00 00 E0 05 0D 5A 62 02 00 00
{274} normal block at 0x000002625A0D5D50, 16 bytes long.
Data: < b Zb > 80 62 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002625A0D5300, 16 bytes long.
Data: <Xb Zb > 58 62 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002625A0D1360, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002625A0D53F0, 16 bytes long.
Data: <0b Zb > 30 62 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002625A0D0880, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002625A0D58F0, 16 bytes long.
Data: <xa Zb > 78 61 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002625A0D5C60, 16 bytes long.
Data: <Pa Zb > 50 61 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002625A0D52B0, 16 bytes long.
Data: <(a Zb > 28 61 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002625A0D5F80, 16 bytes long.
Data: < a Zb > 00 61 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002625A0D5940, 16 bytes long.
Data: < ` Zb > D8 60 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002625A0D5EE0, 16 bytes long.
Data: < ` Zb > B0 60 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002625A0D5BC0, 16 bytes long.
Data: < G Zb > 10 47 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002625A0D4710, 40 bytes long.
Data: < [ Zb 0 Zb > C0 5B 0D 5A 62 02 00 00 30 9E 0C 5A 62 02 00 00
{260} normal block at 0x000002625A0D5990, 16 bytes long.
Data: < ` Zb > 90 60 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002625A0D5B70, 16 bytes long.
Data: <h` Zb > 68 60 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002625A0D0B20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002625A0D59E0, 16 bytes long.
Data: <@` Zb > 40 60 0D 5A 62 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002625A0D6040, 992 bytes long.
Data: < Y Zb Zb > E0 59 0D 5A 62 02 00 00 20 0B 0D 5A 62 02 00 00
{92} normal block at 0x000002625A0D08E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002625A0CFC70, 16 bytes long.
Data: < Zb > 80 E8 0B 5A 62 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002625A0BE880, 40 bytes long.
Data: <p Zb Zb > 70 FC 0C 5A 62 02 00 00 E0 08 0D 5A 62 02 00 00
{69} normal block at 0x000002625A0CF9F0, 16 bytes long.
Data: < j > 80 EA 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002625A0D00D0, 16 bytes long.
Data: <@ j > 40 E9 95 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002625A0D0030, 16 bytes long.
Data: < W j > F8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002625A0CFC20, 16 bytes long.
Data: < W j > D8 57 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002625A0CF680, 16 bytes long.
Data: <P j > 50 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002625A0CF9A0, 16 bytes long.
Data: <0 j > 30 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002625A0D0260, 16 bytes long.
Data: < j > E0 02 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002625A0D0170, 16 bytes long.
Data: < j > 10 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002625A0CFD60, 16 bytes long.
Data: <p j > 70 04 92 6A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002625A0CFFE0, 16 bytes long.
Data: < j > 18 C0 90 6A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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