Task 38617747
| Name | PTP1B_A08_A06_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND5331_1 |
| Workunit | 31569350 |
| Created | 18 Apr 2026, 6:56:18 UTC |
| Sent | 18 Apr 2026, 6:56:22 UTC |
| Report deadline | 23 Apr 2026, 6:56:22 UTC |
| Received | 19 Apr 2026, 1:52:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648980 |
| Run time | 2 hours 19 min 15 sec |
| CPU time | 2 hours 16 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 115,556.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 599.30 MB |
| Peak swap size | 7.03 GB |
| Peak disk usage | 2.99 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:43:31 (21468): wrapper (7.9.26016): starting
17:43:31 (21468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
17:43:32 (21468): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:43:32 (21468): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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) : {3835490} normal block at 0x00000190EFA2E020, 8 bytes long.
Data: < > 00 00 EF EF 90 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000190EFA35200, 1080 bytes long.
Data: < " > E4 22 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000190EFA21200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:23:02 (24944): wrapper (7.9.26016): starting
19:23:02 (24944): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x000001C669A58E50, 8 bytes long.
Data: < i > 00 00 DD 69 C6 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C669A59870, 1080 bytes long.
Data: < O > 00 4F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
19:30:20 (1932): wrapper (7.9.26016): starting
19:30:20 (1932): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x000001C4C0B16F60, 8 bytes long.
Data: < > 00 00 AA C0 C4 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C4C0B174E0, 1080 bytes long.
Data: < > F4 A1 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
19:40:34 (41100): wrapper (7.9.26016): starting
19:40:34 (41100): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x000001A5A05B6370, 8 bytes long.
Data: < > 00 00 A3 A0 A5 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001A5A05B7570, 1080 bytes long.
Data: <` > 60 92 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
21:15:41 (38876): wrapper (7.9.26016): starting
21:15:41 (38876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\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
21:51:33 (38876): C:/Windows/system32/cmd.exe exited; CPU time 2118.000000
21:51:33 (38876): 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: 45054790 bytes.
Dumping objects ->
{1924} normal block at 0x0000026637F05720, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1913} normal block at 0x0000026637F058E0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1902} normal block at 0x0000026637F05B80, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1891} normal block at 0x0000026637F055D0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1880} normal block at 0x0000026637F05950, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1849} normal block at 0x0000026637EEF850, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1836} normal block at 0x0000026637F068D0, 8 bytes long.
Data: < P8f > 00 00 50 38 66 02 00 00
{305} normal block at 0x0000026637F06100, 8 bytes long.
Data: < t 7f > E0 74 F0 37 66 02 00 00
{296} normal block at 0x0000026637EF2A90, 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 0x0000026637F06FB0, 16 bytes long.
Data: < s 7f > E8 73 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026637F06EC0, 16 bytes long.
Data: < s 7f > C0 73 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026637F00820, 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 0x0000026637F06420, 16 bytes long.
Data: < s 7f > 98 73 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026637F06880, 16 bytes long.
Data: <ps 7f > 70 73 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026637F06330, 16 bytes long.
Data: <Hs 7f > 48 73 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026637F06560, 16 bytes long.
Data: < s 7f > 20 73 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026637F05870, 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 0x0000026637F06D80, 16 bytes long.
Data: < 7f > D8 18 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026637F002E0, 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 0x0000026637F06D30, 16 bytes long.
Data: < 7f > B0 18 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026637F06290, 16 bytes long.
Data: < 7f > 88 18 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026637F06240, 16 bytes long.
Data: <` 7f > 60 18 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026637F06B00, 16 bytes long.
Data: <8 7f > 38 18 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026637F06740, 16 bytes long.
Data: < 7f > 10 18 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026637F06E70, 16 bytes long.
Data: < 7f > E8 17 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026637F00880, 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 0x0000026637F06AB0, 16 bytes long.
Data: < 7f > C0 17 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026637F017C0, 320 bytes long.
Data: < j 7f 7f > B0 6A F0 37 66 02 00 00 80 08 F0 37 66 02 00 00
{275} normal block at 0x0000026637F06E20, 16 bytes long.
Data: < s 7f > 00 73 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026637F061F0, 16 bytes long.
Data: < r 7f > D8 72 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026637F00940, 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 0x0000026637F063D0, 16 bytes long.
Data: < r 7f > B0 72 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026637F004C0, 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 0x0000026637F06510, 16 bytes long.
Data: < q 7f > F8 71 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026637F07050, 16 bytes long.
Data: < q 7f > D0 71 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026637F06B50, 16 bytes long.
Data: < q 7f > A8 71 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026637F06A60, 16 bytes long.
Data: < q 7f > 80 71 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026637F06C90, 16 bytes long.
Data: <Xq 7f > 58 71 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026637F06F60, 16 bytes long.
Data: <0q 7f > 30 71 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026637F06DD0, 16 bytes long.
Data: < V 7f > B0 56 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026637F056B0, 40 bytes long.
Data: < m 7f P 7f > D0 6D F0 37 66 02 00 00 50 F8 EE 37 66 02 00 00
{261} normal block at 0x0000026637F06380, 16 bytes long.
Data: < q 7f > 10 71 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026637F06830, 16 bytes long.
Data: < p 7f > E8 70 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026637EFFC80, 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 0x0000026637F064C0, 16 bytes long.
Data: < p 7f > C0 70 F0 37 66 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026637F070C0, 992 bytes long.
Data: < d 7f 7f > C0 64 F0 37 66 02 00 00 80 FC EF 37 66 02 00 00
{93} normal block at 0x0000026637EFFBC0, 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 0x0000026637EFDE00, 16 bytes long.
Data: <@ 7f > 40 09 EF 37 66 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000026637EF0940, 40 bytes long.
Data: < 7f 7f > 00 DE EF 37 66 02 00 00 C0 FB EF 37 66 02 00 00
{70} normal block at 0x0000026637EFDD60, 16 bytes long.
Data: < 1t > 80 EA 31 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026637EFE3A0, 16 bytes long.
Data: <@ 1t > 40 E9 31 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026637EFE490, 16 bytes long.
Data: < W.t > F8 57 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026637EFDFE0, 16 bytes long.
Data: < W.t > D8 57 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026637EFD9A0, 16 bytes long.
Data: <P .t > 50 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026637EFD950, 16 bytes long.
Data: <0 .t > 30 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026637EFDF40, 16 bytes long.
Data: < .t > E0 02 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026637EFE440, 16 bytes long.
Data: < .t > 10 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026637EFE0D0, 16 bytes long.
Data: <p .t > 70 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026637EFE5D0, 16 bytes long.
Data: < ,t > 18 C0 2C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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