Task 38621918
| Name | tnks2_A21_A15_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND5401_0 |
| Workunit | 31572754 |
| Created | 20 Apr 2026, 12:11:32 UTC |
| Sent | 20 Apr 2026, 12:11:37 UTC |
| Report deadline | 25 Apr 2026, 12:11:37 UTC |
| Received | 20 Apr 2026, 20:06:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 4 hours 7 min 46 sec |
| CPU time | 3 hours 57 min 44 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 523.63 MB |
| Peak swap size | 9.61 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:25:57 (54920): wrapper (7.9.26016): starting
14:25:58 (54920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A15_0.pdb
QB_A21_A15_0.xml
QB_A21_A15.inpcrd
QB_A21_A15_input.yaml
QB_A21_A15.pdb
QB_A21_A15.prmtop
QB_A21_A15_sys.xml
run.bat
run.sh
14:25:59 (54920): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:25:59 (54920): 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\0\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\0\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) : {3835138} normal block at 0x000001CF52DD0280, 8 bytes long.
Data: < 'S > 00 00 27 53 CF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x000001CF54C1BA60, 1080 bytes long.
Data: <0U T > 30 55 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001CF52DC5F70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:58:30 (19156): wrapper (7.9.26016): starting
14:58:30 (19156): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x0000021EB0135EB0, 8 bytes long.
Data: < > 00 00 0C B0 1E 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000021EB0139490, 1080 bytes long.
Data: < 4 > D8 D5 00 00 CD CD CD CD 34 01 00 00 00 00 00 00
Object dump complete.
16:19:17 (49196): wrapper (7.9.26016): starting
16:19:17 (49196): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001E6899686D0, 8 bytes long.
Data: < > 00 00 F0 89 E6 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001E689967F60, 1080 bytes long.
Data: < L > 18 C7 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
16:59:42 (35452): wrapper (7.9.26016): starting
16:59:42 (35452): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x0000020DDADC8C20, 8 bytes long.
Data: < > 00 00 82 DC 0D 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000020DDADC7F60, 1080 bytes long.
Data: <\ L > 5C D7 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
17:37:46 (56680): wrapper (7.9.26016): starting
17:37:46 (56680): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x000001FF1CAE8390, 8 bytes long.
Data: < > 00 00 07 1D FF 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001FF1CAE7BF0, 1080 bytes long.
Data: < L > C8 CD 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
17:49:42 (56812): wrapper (7.9.26016): starting
17:49:42 (56812): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1471} normal block at 0x00000284A12094B0, 8 bytes long.
Data: < > 00 00 19 A1 84 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x00000284A1209940, 1080 bytes long.
Data: < . P > 00 2E 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
17:59:34 (8044): wrapper (7.9.26016): starting
17:59:34 (8044): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
22:06:14 (8044): C:/Windows/system32/cmd.exe exited; CPU time 14264.218750
22:06:14 (8044): 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: 366293170 bytes.
Dumping objects ->
{1559} normal block at 0x0000022328A96830, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x0000022328A96BB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x0000022328A96AD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1526} normal block at 0x0000022328A969F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x0000022328A96910, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1484} normal block at 0x0000022328A813E0, 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) : {1471} normal block at 0x0000022328A98770, 8 bytes long.
Data: < (# > 00 00 A0 28 23 02 00 00
{318} normal block at 0x0000022328A98950, 8 bytes long.
Data: <` (# > 60 7F A9 28 23 02 00 00
{309} normal block at 0x0000022328A894E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x0000022328A98F40, 16 bytes long.
Data: < (# > D8 97 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000022328A98B30, 16 bytes long.
Data: < (# > B0 97 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000022328A91FF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x0000022328A992B0, 16 bytes long.
Data: < (# > 88 97 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000022328A99350, 16 bytes long.
Data: <` (# > 60 97 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000022328A988B0, 16 bytes long.
Data: <8 (# > 38 97 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000022328A98860, 16 bytes long.
Data: < (# > 10 97 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000022328A96C20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x0000022328A98A90, 16 bytes long.
Data: < (# > A8 07 A8 28 23 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000022328A91AB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x0000022328A99120, 16 bytes long.
Data: < (# > 80 07 A8 28 23 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022328A99440, 16 bytes long.
Data: <X (# > 58 07 A8 28 23 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022328A99260, 16 bytes long.
Data: <0 (# > 30 07 A8 28 23 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022328A98810, 16 bytes long.
Data: < (# > 08 07 A8 28 23 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022328A99170, 16 bytes long.
Data: < (# > E0 06 A8 28 23 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022328A985E0, 16 bytes long.
Data: < (# > B8 06 A8 28 23 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022328A91D50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x0000022328A98DB0, 16 bytes long.
Data: < (# > 90 06 A8 28 23 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022328A80690, 320 bytes long.
Data: < (# P (# > B0 8D A9 28 23 02 00 00 50 1D A9 28 23 02 00 00
{288} normal block at 0x0000022328A98AE0, 16 bytes long.
Data: < (# > F0 96 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022328A987C0, 16 bytes long.
Data: < (# > C8 96 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022328A92710, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x0000022328A98EA0, 16 bytes long.
Data: < (# > A0 96 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022328A91F30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x0000022328A98D60, 16 bytes long.
Data: < (# > E8 95 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022328A98CC0, 16 bytes long.
Data: < (# > C0 95 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022328A98720, 16 bytes long.
Data: < (# > 98 95 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022328A986D0, 16 bytes long.
Data: <p (# > 70 95 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022328A989F0, 16 bytes long.
Data: <H (# > 48 95 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022328A984F0, 16 bytes long.
Data: < (# > 20 95 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022328A98680, 16 bytes long.
Data: < g (# > C0 67 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022328A967C0, 40 bytes long.
Data: < (# (# > 80 86 A9 28 23 02 00 00 E0 13 A8 28 23 02 00 00
{274} normal block at 0x0000022328A98EF0, 16 bytes long.
Data: < (# > 00 95 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022328A98590, 16 bytes long.
Data: < (# > D8 94 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022328A926B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x0000022328A98B80, 16 bytes long.
Data: < (# > B0 94 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022328A994B0, 992 bytes long.
Data: < (# & (# > 80 8B A9 28 23 02 00 00 B0 26 A9 28 23 02 00 00
{106} normal block at 0x0000022328A92110, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x0000022328A8D900, 16 bytes long.
Data: < i (# > 80 69 A9 28 23 02 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x0000022328A96980, 40 bytes long.
Data: < (# ! (# > 00 D9 A8 28 23 02 00 00 10 21 A9 28 23 02 00 00
{83} normal block at 0x0000022328A8D860, 16 bytes long.
Data: < *Q > 80 EA 2A 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000022328A8E080, 16 bytes long.
Data: <@ *Q > 40 E9 2A 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000022328A8E4E0, 16 bytes long.
Data: < W'Q > F8 57 27 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000022328A8E490, 16 bytes long.
Data: < W'Q > D8 57 27 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000022328A8D7C0, 16 bytes long.
Data: <P 'Q > 50 04 27 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000022328A8DB80, 16 bytes long.
Data: <0 'Q > 30 04 27 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000022328A8E030, 16 bytes long.
Data: < 'Q > E0 02 27 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000022328A8DF40, 16 bytes long.
Data: < 'Q > 10 04 27 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000022328A8E210, 16 bytes long.
Data: <p 'Q > 70 04 27 51 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000022328A8D9A0, 16 bytes long.
Data: < %Q > 18 C0 25 51 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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