Task 38595992
| Name | p38_A26_A31_r0_3-QUICO_ATM_GAFF2_LOMAP_P38_2-5-6-RND8596_4 |
| Workunit | 31552053 |
| Created | 25 Feb 2026, 23:54:35 UTC |
| Sent | 25 Feb 2026, 23:54:45 UTC |
| Report deadline | 2 Mar 2026, 23:54:45 UTC |
| Received | 28 Feb 2026, 21:59:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647027 |
| Run time | 2 days 13 hours 27 min 12 sec |
| CPU time | 2 days 13 hours 25 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,814.25 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 685.05 MB |
| Peak swap size | 12.86 GB |
| Peak disk usage | 3.22 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:55:37 (9164): wrapper (7.9.26016): starting
03:55:37 (9164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A31_0.pdb
QB_A26_A31_0.xml
QB_A26_A31_equil.pdb
QB_A26_A31.inpcrd
QB_A26_A31_input.yaml
QB_A26_A31_mdlambda.pdb
QB_A26_A31_min.pdb
QB_A26_A31_npt.pdb
QB_A26_A31.pdb
QB_A26_A31.prmtop
QB_A26_A31_sys.xml
QB_A26_A31_therm.pdb
run.bat
run.sh
03:55:41 (9164): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:55:41 (9164): 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) : {3835162} normal block at 0x00000204CF036B50, 8 bytes long.
Data: < > 00 00 FA CE 04 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000204D0CA0E10, 1080 bytes long.
Data: <H > 48 1E 00 00 CD CD CD CD C0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000204CF040F40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:39:13 (14840): wrapper (7.9.26016): starting
06:39:13 (14840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\16\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x0000020882CD3060, 8 bytes long.
Data: < > 00 00 C8 82 08 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000020882CD4410, 1080 bytes long.
Data: <X L > 58 09 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
06:40:26 (9516): wrapper (7.9.26016): starting
06:40:26 (9516): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\16\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x00000191AE1E2520, 8 bytes long.
Data: < > 00 00 B3 AF 91 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000191AE1E3820, 1080 bytes long.
Data: <X2 H > 58 32 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
19:49:03 (7428): wrapper (7.9.26016): starting
19:49:04 (7428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\16\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x000002164B7C35F0, 8 bytes long.
Data: < qK > 00 00 71 4B 16 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002164B7C44A0, 1080 bytes long.
Data: < H > 14 19 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
20:33:17 (10444): wrapper (7.9.26016): starting
20:33:17 (10444): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\16\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x0000025706254380, 8 bytes long.
Data: < " W > 00 00 22 06 57 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000025706254DB0, 1080 bytes long.
Data: < + H > 80 2B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
08:37:33 (14712): wrapper (7.9.26016): starting
08:37:33 (14712): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\16\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x00000178781526B0, 8 bytes long.
Data: < xx > 00 00 0E 78 78 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000017878153820, 1080 bytes long.
Data: <x( H > 78 28 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
10:19:16 (14744): wrapper (7.9.26016): starting
10:19:16 (14744): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\16\tmp gi… esistente.
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
22:57:21 (14744): C:/Windows/system32/cmd.exe exited; CPU time 45468.093750
22:57:21 (14744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 746574809 bytes.
Dumping objects ->
{1601} normal block at 0x0000022F81C7CCA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1590} normal block at 0x0000022F81C7CA00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1579} normal block at 0x0000022F81C7C760, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1568} normal block at 0x0000022F81C7C990, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1557} normal block at 0x0000022F81C7CC30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1526} normal block at 0x0000022F81C66360, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x0000022F81C6AAB0, 120 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) : {1512} normal block at 0x0000022F81C82750, 8 bytes long.
Data: < / > 00 00 C3 81 2F 02 00 00
{903} normal block at 0x0000022F81C83300, 120 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{301} normal block at 0x0000022F81C82D40, 8 bytes long.
Data: < 8 / > 20 38 C8 81 2F 02 00 00
{292} normal block at 0x0000022F81C662D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000022F81C823E0, 16 bytes long.
Data: <(7 / > 28 37 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022F81C82CF0, 16 bytes long.
Data: < 7 / > 00 37 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022F81C7CED0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000022F81C82570, 16 bytes long.
Data: < 6 / > D8 36 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022F81C82890, 16 bytes long.
Data: < 6 / > B0 36 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022F81C82340, 16 bytes long.
Data: < 6 / > 88 36 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022F81C82840, 16 bytes long.
Data: <`6 / > 60 36 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022F81C7CBC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000022F81C82520, 16 bytes long.
Data: < / > C8 C4 C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022F81C7D770, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000022F81C82390, 16 bytes long.
Data: < / > A0 C4 C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022F81C82160, 16 bytes long.
Data: <x / > 78 C4 C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022F81C82C50, 16 bytes long.
Data: <P / > 50 C4 C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022F81C82980, 16 bytes long.
Data: <( / > 28 C4 C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022F81C82700, 16 bytes long.
Data: < / > 00 C4 C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022F81C824D0, 16 bytes long.
Data: < / > D8 C3 C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022F81C7D890, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000022F81C82B60, 16 bytes long.
Data: < / > B0 C3 C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022F81C7C3B0, 320 bytes long.
Data: <`+ / / > 60 2B C8 81 2F 02 00 00 90 D8 C7 81 2F 02 00 00
{271} normal block at 0x0000022F81C822F0, 16 bytes long.
Data: <@6 / > 40 36 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022F81C827A0, 16 bytes long.
Data: < 6 / > 18 36 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022F81C7CE10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000022F81C82930, 16 bytes long.
Data: < 5 / > F0 35 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022F81C7DAD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000022F81C825C0, 16 bytes long.
Data: <85 / > 38 35 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022F81C827F0, 16 bytes long.
Data: < 5 / > 10 35 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022F81C822A0, 16 bytes long.
Data: < 4 / > E8 34 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022F81C826B0, 16 bytes long.
Data: < 4 / > C0 34 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022F81C82610, 16 bytes long.
Data: < 4 / > 98 34 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022F81C82BB0, 16 bytes long.
Data: <p4 / > 70 34 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022F81C821B0, 16 bytes long.
Data: < / > F0 C6 C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022F81C7C6F0, 40 bytes long.
Data: < ! / `c / > B0 21 C8 81 2F 02 00 00 60 63 C6 81 2F 02 00 00
{257} normal block at 0x0000022F81C82D90, 16 bytes long.
Data: <P4 / > 50 34 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022F81C82250, 16 bytes long.
Data: <(4 / > 28 34 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022F81C7D5F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000022F81C81F30, 16 bytes long.
Data: < 4 / > 00 34 C8 81 2F 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022F81C83400, 992 bytes long.
Data: <0 / / > 30 1F C8 81 2F 02 00 00 F0 D5 C7 81 2F 02 00 00
{89} normal block at 0x0000022F81C7D410, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000022F81C770A0, 16 bytes long.
Data: <p / > 70 CA C7 81 2F 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000022F81C7CA70, 40 bytes long.
Data: < p / / > A0 70 C7 81 2F 02 00 00 10 D4 C7 81 2F 02 00 00
{66} normal block at 0x0000022F81C76BA0, 16 bytes long.
Data: < 0 > 80 EA 10 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022F81C76A60, 16 bytes long.
Data: <@ 0 > 40 E9 10 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022F81C76C40, 16 bytes long.
Data: < W 0 > F8 57 0D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022F81C76BF0, 16 bytes long.
Data: < W 0 > D8 57 0D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022F81C76D30, 16 bytes long.
Data: <P 0 > 50 04 0D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022F81C76EC0, 16 bytes long.
Data: <0 0 > 30 04 0D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022F81C77050, 16 bytes long.
Data: < 0 > E0 02 0D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022F81C770F0, 16 bytes long.
Data: < 0 > 10 04 0D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022F81C77320, 16 bytes long.
Data: <p 0 > 70 04 0D 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022F81C766A0, 16 bytes long.
Data: < 0 > 18 C0 0B 30 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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