Task 38601477
| Name | p38_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND5616_0 |
| Workunit | 31556025 |
| Created | 9 Apr 2026, 14:04:19 UTC |
| Sent | 9 Apr 2026, 14:04:25 UTC |
| Report deadline | 14 Apr 2026, 14:04:25 UTC |
| Received | 10 Apr 2026, 6:56:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603318 |
| Run time | 4 hours 43 min 27 sec |
| CPU time | 4 hours 43 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,735.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 718.66 MB |
| Peak swap size | 12.94 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:38:29 (55624): wrapper (7.9.26016): starting
18:38:29 (55624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
18:38:30 (55624): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:38:30 (55624): 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) : {3835139} normal block at 0x0000014DB77DA730, 8 bytes long.
Data: < M > 00 00 D1 B7 4D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000014DB77CD700, 1080 bytes long.
Data: < > B4 E3 00 00 CD CD CD CD D0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000014DB77D1FC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:14:56 (50504): wrapper (7.9.26016): starting
21:14:56 (50504): 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) : {1486} normal block at 0x000002BBE57E5970, 8 bytes long.
Data: < > 00 00 BD E5 BB 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002BBE57E6760, 1080 bytes long.
Data: < y > CC 79 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
22:21:50 (69192): wrapper (7.9.26016): starting
22:21:50 (69192): 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) : {1486} normal block at 0x000001FB20B75FB0, 8 bytes long.
Data: < ! > 00 00 01 21 FB 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001FB20B76760, 1080 bytes long.
Data: < > E4 9F 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
22:27:00 (53172): wrapper (7.9.26016): starting
22:27:00 (53172): 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) : {1486} normal block at 0x0000024F675D56D0, 8 bytes long.
Data: < WgO > 00 00 57 67 4F 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000024F675D6740, 1080 bytes long.
Data: <x > 78 0E 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:45:29 (71464): wrapper (7.9.26016): starting
23:45:29 (71464): 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) : {1486} normal block at 0x0000026BE6A55380, 8 bytes long.
Data: < k > 00 00 9F E6 6B 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000026BE6A565D0, 1080 bytes long.
Data: < E > F8 45 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
00:13:50 (70760): wrapper (7.9.26016): starting
00:13:50 (70760): 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) : {1486} normal block at 0x00000281DB865420, 8 bytes long.
Data: < > 00 00 D2 DB 81 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000281DB866530, 1080 bytes long.
Data: << > 3C C8 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
00:32:05 (43248): wrapper (7.9.26016): starting
00:32:05 (43248): 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) : {1486} normal block at 0x000002098BED57E0, 8 bytes long.
Data: < F > 00 00 46 8C 09 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002098BED6300, 1080 bytes long.
Data: <\ > 5C EB 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
00:37:15 (30852): wrapper (7.9.26016): starting
00:37:15 (30852): 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
02:55:36 (30852): C:/Windows/system32/cmd.exe exited; CPU time 8534.906250
02:55:36 (30852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 166014797 bytes.
Dumping objects ->
{1575} normal block at 0x0000029400C94D90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x0000029400C94A10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x0000029400C94770, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x0000029400C94C40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x0000029400C94E00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x0000029400C7E520, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x0000029400C7B4E0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1486} normal block at 0x0000029400C95F10, 8 bytes long.
Data: < > 00 00 C2 00 94 02 00 00
{884} normal block at 0x0000029400C7E480, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x0000029400C95470, 8 bytes long.
Data: <`g > 60 67 C9 00 94 02 00 00
{295} normal block at 0x0000029400C81910, 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 0x0000029400C95740, 16 bytes long.
Data: <hf > 68 66 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029400C95510, 16 bytes long.
Data: <@f > 40 66 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029400C90BB0, 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 0x0000029400C953D0, 16 bytes long.
Data: < f > 18 66 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029400C96050, 16 bytes long.
Data: < e > F0 65 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029400C962D0, 16 bytes long.
Data: < e > C8 65 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029400C95600, 16 bytes long.
Data: < e > A0 65 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029400C94E70, 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 0x0000029400C95BF0, 16 bytes long.
Data: <8 > 38 07 C8 00 94 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029400C91630, 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 0x0000029400C95C90, 16 bytes long.
Data: < > 10 07 C8 00 94 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029400C96000, 16 bytes long.
Data: < > E8 06 C8 00 94 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029400C95B00, 16 bytes long.
Data: < > C0 06 C8 00 94 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029400C95E70, 16 bytes long.
Data: < > 98 06 C8 00 94 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029400C95790, 16 bytes long.
Data: <p > 70 06 C8 00 94 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029400C95BA0, 16 bytes long.
Data: <H > 48 06 C8 00 94 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029400C914B0, 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 0x0000029400C95EC0, 16 bytes long.
Data: < > 20 06 C8 00 94 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029400C80620, 320 bytes long.
Data: < ^ > C0 5E C9 00 94 02 00 00 B0 14 C9 00 94 02 00 00
{274} normal block at 0x0000029400C960A0, 16 bytes long.
Data: < e > 80 65 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029400C95FB0, 16 bytes long.
Data: <Xe > 58 65 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029400C916F0, 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 0x0000029400C95420, 16 bytes long.
Data: <0e > 30 65 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029400C91690, 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 0x0000029400C956F0, 16 bytes long.
Data: <xd > 78 64 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029400C955B0, 16 bytes long.
Data: <Pd > 50 64 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029400C96280, 16 bytes long.
Data: <(d > 28 64 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029400C96230, 16 bytes long.
Data: < d > 00 64 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029400C961E0, 16 bytes long.
Data: < c > D8 63 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029400C95F60, 16 bytes long.
Data: < c > B0 63 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029400C959C0, 16 bytes long.
Data: < J > F0 4A C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029400C94AF0, 40 bytes long.
Data: < Y > C0 59 C9 00 94 02 00 00 20 E5 C7 00 94 02 00 00
{260} normal block at 0x0000029400C957E0, 16 bytes long.
Data: < c > 90 63 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029400C96190, 16 bytes long.
Data: <hc > 68 63 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000029400C90D30, 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 0x0000029400C95560, 16 bytes long.
Data: <@c > 40 63 C9 00 94 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000029400C96340, 992 bytes long.
Data: <`U 0 > 60 55 C9 00 94 02 00 00 30 0D C9 00 94 02 00 00
{92} normal block at 0x0000029400C91270, 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 0x0000029400C8B240, 16 bytes long.
Data: <@ > 40 EE C7 00 94 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000029400C7EE40, 40 bytes long.
Data: <@ p > 40 B2 C8 00 94 02 00 00 70 12 C9 00 94 02 00 00
{69} normal block at 0x0000029400C8AC00, 16 bytes long.
Data: < 2! > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029400C8A520, 16 bytes long.
Data: <@ 2! > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029400C8A570, 16 bytes long.
Data: < W/! > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029400C8B150, 16 bytes long.
Data: < W/! > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029400C8A700, 16 bytes long.
Data: <P /! > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029400C8AB60, 16 bytes long.
Data: <0 /! > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029400C8AAC0, 16 bytes long.
Data: < /! > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029400C8AFC0, 16 bytes long.
Data: < /! > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029400C8AC50, 16 bytes long.
Data: <p /! > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000029400C8B100, 16 bytes long.
Data: < -! > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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