Task 38598475
| Name | PTP1B_A04_A17_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND5426_6 |
| Workunit | 31553474 |
| Created | 8 Apr 2026, 9:58:41 UTC |
| Sent | 8 Apr 2026, 9:59:08 UTC |
| Report deadline | 13 Apr 2026, 9:59:08 UTC |
| Received | 9 Apr 2026, 0:31:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 633963 |
| Run time | 7 hours 13 min 54 sec |
| CPU time | 7 hours 10 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,205.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 581.20 MB |
| Peak swap size | 8.19 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:09:26 (35632): wrapper (7.9.26016): starting
05:09:26 (35632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A17_0.pdb
QB_A04_A17_0.xml
QB_A04_A17.inpcrd
QB_A04_A17_input.yaml
QB_A04_A17.pdb
QB_A04_A17.prmtop
QB_A04_A17_sys.xml
run.bat
run.sh
05:09:27 (35632): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:09:27 (35632): 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) : {3835120} normal block at 0x000002017B39E760, 8 bytes long.
Data: < { > 00 00 94 7B 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002017D1E73B0, 1080 bytes long.
Data: < % > F8 25 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002017B396780, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:23:23 (41716): wrapper (7.9.26016): starting
08:23:23 (41716): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1465} normal block at 0x0000027C0AF55FF0, 8 bytes long.
Data: < | > 00 00 EB 0A 7C 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000027C0AF56C00, 1080 bytes long.
Data: <Xr > 58 72 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:43:39 (34084): wrapper (7.9.26016): starting
12:43:39 (34084): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1465} normal block at 0x0000022BFF345870, 8 bytes long.
Data: < . + > 00 00 2E FF 2B 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000022BFF346C00, 1080 bytes long.
Data: < ^ > 94 5E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:51:24 (7056): wrapper (7.9.26016): starting
16:51:24 (7056): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1465} normal block at 0x000001D01F9D65E0, 8 bytes long.
Data: < > 00 00 E8 1F D0 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001D01F9D6C00, 1080 bytes long.
Data: <8 > 38 9B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:14:08 (36672): wrapper (7.9.26016): starting
17:14:08 (36672): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1465} normal block at 0x0000023B5F3A5870, 8 bytes long.
Data: < _; > 00 00 8C 5F 3B 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000023B5F3A6C00, 1080 bytes long.
Data: < q > FC 71 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:18:00 (38408): wrapper (7.9.26016): starting
17:18:00 (38408): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1465} normal block at 0x000001AEAD276400, 8 bytes long.
Data: < p > 00 00 70 AD AE 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001AEAD276C00, 1080 bytes long.
Data: < > D8 94 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
19:29:19 (33376): wrapper (7.9.26016): starting
19:29:19 (33376): 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\0\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: Exiting with failure status due to previous errors
19:30:53 (33376): C:/Windows/system32/cmd.exe exited; CPU time 57.890625
19:30:53 (33376): 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: 2600900 bytes.
Dumping objects ->
{1553} normal block at 0x000001E5058E56B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x000001E5058E55D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000001E5058E5560, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1520} normal block at 0x000001E5058E5090, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1509} normal block at 0x000001E5058E5790, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1478} normal block at 0x000001E5058CB600, 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) : {1465} normal block at 0x000001E5058E5E90, 8 bytes long.
Data: < > 00 00 E3 05 E5 01 00 00
{306} normal block at 0x000001E5058E5FD0, 8 bytes long.
Data: < l > 80 6C 8E 05 E5 01 00 00
{297} normal block at 0x000001E5058D1E20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001E5058E5E40, 16 bytes long.
Data: < k > 88 6B 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E5058E6750, 16 bytes long.
Data: <`k > 60 6B 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E5058E1760, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001E5058E5DA0, 16 bytes long.
Data: <8k > 38 6B 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E5058E5B20, 16 bytes long.
Data: < k > 10 6B 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E5058E5990, 16 bytes long.
Data: < j > E8 6A 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E5058E6660, 16 bytes long.
Data: < j > C0 6A 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E5058E5330, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001E5058E62F0, 16 bytes long.
Data: < > 98 B5 8C 05 E5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E5058E1580, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001E5058E61B0, 16 bytes long.
Data: <p > 70 B5 8C 05 E5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E5058E58F0, 16 bytes long.
Data: <H > 48 B5 8C 05 E5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E5058E58A0, 16 bytes long.
Data: < > 20 B5 8C 05 E5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E5058E5D50, 16 bytes long.
Data: < > F8 B4 8C 05 E5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E5058E6520, 16 bytes long.
Data: < > D0 B4 8C 05 E5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E5058E5CB0, 16 bytes long.
Data: < > A8 B4 8C 05 E5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E5058E1640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001E5058E6110, 16 bytes long.
Data: < > 80 B4 8C 05 E5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E5058CB480, 320 bytes long.
Data: < a @ > 10 61 8E 05 E5 01 00 00 40 16 8E 05 E5 01 00 00
{276} normal block at 0x000001E5058E6020, 16 bytes long.
Data: < j > A0 6A 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E5058E5C60, 16 bytes long.
Data: <xj > 78 6A 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E5058E14C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001E5058E5DF0, 16 bytes long.
Data: <Pj > 50 6A 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E5058E17C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001E5058E5A30, 16 bytes long.
Data: < i > 98 69 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E5058E5C10, 16 bytes long.
Data: <pi > 70 69 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E5058E6430, 16 bytes long.
Data: <Hi > 48 69 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E5058E5A80, 16 bytes long.
Data: < i > 20 69 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E5058E6070, 16 bytes long.
Data: < h > F8 68 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E5058E5D00, 16 bytes long.
Data: < h > D0 68 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E5058E5BC0, 16 bytes long.
Data: < R > C0 52 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E5058E52C0, 40 bytes long.
Data: < [ > C0 5B 8E 05 E5 01 00 00 00 B6 8C 05 E5 01 00 00
{262} normal block at 0x000001E5058E67F0, 16 bytes long.
Data: < h > B0 68 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E5058E65C0, 16 bytes long.
Data: < h > 88 68 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E5058E1280, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001E5058E5940, 16 bytes long.
Data: <`h > 60 68 8E 05 E5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E5058E6860, 992 bytes long.
Data: <@Y > 40 59 8E 05 E5 01 00 00 80 12 8E 05 E5 01 00 00
{94} normal block at 0x000001E5058E1220, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001E5058DD610, 16 bytes long.
Data: <0 > 30 DD 8C 05 E5 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001E5058CDD30, 40 bytes long.
Data: < > 10 D6 8D 05 E5 01 00 00 20 12 8E 05 E5 01 00 00
{71} normal block at 0x000001E5058DD840, 16 bytes long.
Data: < pW > 80 EA 70 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E5058DD2F0, 16 bytes long.
Data: <@ pW > 40 E9 70 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E5058DDCF0, 16 bytes long.
Data: < WmW > F8 57 6D 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E5058DDF70, 16 bytes long.
Data: < WmW > D8 57 6D 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E5058DDA20, 16 bytes long.
Data: <P mW > 50 04 6D 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E5058DD250, 16 bytes long.
Data: <0 mW > 30 04 6D 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E5058DD980, 16 bytes long.
Data: < mW > E0 02 6D 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E5058DD430, 16 bytes long.
Data: < mW > 10 04 6D 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E5058DDE80, 16 bytes long.
Data: <p mW > 70 04 6D 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E5058DE150, 16 bytes long.
Data: < kW > 18 C0 6B 57 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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