Task 38617859
| Name | p38_2_A13_A31_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND4406_1 |
| Workunit | 31568507 |
| Created | 18 Apr 2026, 7:56:08 UTC |
| Sent | 18 Apr 2026, 7:56:15 UTC |
| Report deadline | 23 Apr 2026, 7:56:15 UTC |
| Received | 18 Apr 2026, 19:27:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643186 |
| Run time | 5 hours 28 min 20 sec |
| CPU time | 5 hours 11 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,123.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 680.38 MB |
| Peak swap size | 11.36 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:28:11 (19844): wrapper (7.9.26016): starting
04:28:11 (19844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
04:28:12 (19844): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:28:12 (19844): 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\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 'C:\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) : {3835395} normal block at 0x0000021A7778D590, 8 bytes long.
Data: < dy > 00 00 64 79 1A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000021A79584610, 1080 bytes long.
Data: < " > C0 22 00 00 CD CD CD CD 18 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021A77781C30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:03:38 (13760): wrapper (7.9.26016): starting
09:03:38 (13760): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1739} normal block at 0x000002AD80608DB0, 8 bytes long.
Data: < > 00 00 BC 80 AD 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002AD80609E70, 1080 bytes long.
Data: < \ \ > E4 5C 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
Object dump complete.
09:10:30 (24088): wrapper (7.9.26016): starting
09:10:30 (24088): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1739} normal block at 0x0000010E55737DA0, 8 bytes long.
Data: < U > 00 00 DC 55 0E 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000010E55736DA0, 1080 bytes long.
Data: < H > 04 48 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
09:15:31 (15520): wrapper (7.9.26016): starting
09:15:31 (15520): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1739} normal block at 0x0000018758F85EC0, 8 bytes long.
Data: < DY > 00 00 44 59 87 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000018758F843E0, 1080 bytes long.
Data: <4 > 34 07 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
09:20:38 (9044): wrapper (7.9.26016): starting
09:20:38 (9044): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1739} normal block at 0x0000024374D05BF0, 8 bytes long.
Data: < tC > 00 00 C7 74 43 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000024374D043E0, 1080 bytes long.
Data: < o > D8 6F 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
10:12:03 (3448): wrapper (7.9.26016): starting
10:12:03 (3448): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1739} normal block at 0x000001FD6B476280, 8 bytes long.
Data: < @k > 00 00 40 6B FD 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001FD6B4743E0, 1080 bytes long.
Data: < > 98 16 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
11:26:54 (32168): wrapper (7.9.26016): starting
11:26:54 (32168): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1739} normal block at 0x0000018D4FB85BF0, 8 bytes long.
Data: < O > 00 00 B1 4F 8D 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000018D4FB843E0, 1080 bytes long.
Data: < 7 > E4 37 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
12:14:52 (18176): wrapper (7.9.26016): starting
12:14:52 (18176): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1739} normal block at 0x000001FEA0815880, 8 bytes long.
Data: < w > 00 00 77 A0 FE 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001FEA0814430, 1080 bytes long.
Data: < % > 84 25 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
12:18:05 (33736): wrapper (7.9.26016): starting
12:18:05 (33736): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1739} normal block at 0x000002A4922D6260, 8 bytes long.
Data: < > 00 00 E5 93 A4 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002A4922D43C0, 1080 bytes long.
Data: < _ > BC 5F 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
12:31:47 (1864): wrapper (7.9.26016): starting
12:31:47 (1864): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1739} normal block at 0x0000017ABDBE5C90, 8 bytes long.
Data: < z > 00 00 BB BD 7A 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000017ABDBE43E0, 1080 bytes long.
Data: <ha > 68 61 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
12:43:32 (11624): wrapper (7.9.26016): starting
12:43:32 (11624): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:27:37 (11624): C:/Windows/system32/cmd.exe exited; CPU time 9406.015625
15:27:37 (11624): 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: 164730658 bytes.
Dumping objects ->
{1827} normal block at 0x000002492CC34650, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1816} normal block at 0x000002492CC34C00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1805} normal block at 0x000002492CC34A40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1794} normal block at 0x000002492CC34570, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1783} normal block at 0x000002492CC34B90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1752} normal block at 0x000002492CC1F8B0, 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) : {1739} normal block at 0x000002492CC35BB0, 8 bytes long.
Data: < ,I > 00 00 BA 2C 49 02 00 00
{303} normal block at 0x000002492CC35CA0, 8 bytes long.
Data: < g ,I > 20 67 C3 2C 49 02 00 00
{294} normal block at 0x000002492CC22110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002492CC35AC0, 16 bytes long.
Data: <(f ,I > 28 66 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002492CC35520, 16 bytes long.
Data: < f ,I > 00 66 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002492CC31300, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000002492CC357A0, 16 bytes long.
Data: < e ,I > D8 65 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002492CC360B0, 16 bytes long.
Data: < e ,I > B0 65 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002492CC35750, 16 bytes long.
Data: < e ,I > 88 65 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002492CC35DE0, 16 bytes long.
Data: <`e ,I > 60 65 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002492CC348F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000002492CC35E30, 16 bytes long.
Data: < ,I > 08 C8 C1 2C 49 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002492CC31420, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002492CC35480, 16 bytes long.
Data: < ,I > E0 C7 C1 2C 49 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002492CC35700, 16 bytes long.
Data: < ,I > B8 C7 C1 2C 49 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002492CC355C0, 16 bytes long.
Data: < ,I > 90 C7 C1 2C 49 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002492CC36100, 16 bytes long.
Data: <h ,I > 68 C7 C1 2C 49 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002492CC35E80, 16 bytes long.
Data: <@ ,I > 40 C7 C1 2C 49 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002492CC35570, 16 bytes long.
Data: < ,I > 18 C7 C1 2C 49 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002492CC310C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000002492CC35610, 16 bytes long.
Data: < ,I > F0 C6 C1 2C 49 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002492CC1C6F0, 320 bytes long.
Data: < V ,I ,I > 10 56 C3 2C 49 02 00 00 C0 10 C3 2C 49 02 00 00
{273} normal block at 0x000002492CC36290, 16 bytes long.
Data: <@e ,I > 40 65 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002492CC35F70, 16 bytes long.
Data: < e ,I > 18 65 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002492CC306A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000002492CC35B60, 16 bytes long.
Data: < d ,I > F0 64 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002492CC31120, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000002492CC35430, 16 bytes long.
Data: <8d ,I > 38 64 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002492CC36240, 16 bytes long.
Data: < d ,I > 10 64 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002492CC353E0, 16 bytes long.
Data: < c ,I > E8 63 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002492CC359D0, 16 bytes long.
Data: < c ,I > C0 63 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002492CC354D0, 16 bytes long.
Data: < c ,I > 98 63 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002492CC35660, 16 bytes long.
Data: <pc ,I > 70 63 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002492CC36060, 16 bytes long.
Data: < I ,I > D0 49 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002492CC349D0, 40 bytes long.
Data: <`` ,I ,I > 60 60 C3 2C 49 02 00 00 B0 F8 C1 2C 49 02 00 00
{259} normal block at 0x000002492CC356B0, 16 bytes long.
Data: <Pc ,I > 50 63 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002492CC35C50, 16 bytes long.
Data: <(c ,I > 28 63 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002492CC31060, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002492CC35F20, 16 bytes long.
Data: < c ,I > 00 63 C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002492CC36300, 992 bytes long.
Data: < _ ,I ` ,I > 20 5F C3 2C 49 02 00 00 60 10 C3 2C 49 02 00 00
{91} normal block at 0x000002492CC30700, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002492CC2D7E0, 16 bytes long.
Data: < K ,I > 20 4B C3 2C 49 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002492CC34B20, 40 bytes long.
Data: < ,I ,I > E0 D7 C2 2C 49 02 00 00 00 07 C3 2C 49 02 00 00
{68} normal block at 0x000002492CC2D740, 16 bytes long.
Data: < > 80 EA 0F C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002492CC2D2E0, 16 bytes long.
Data: <@ > 40 E9 0F C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002492CC2D380, 16 bytes long.
Data: < W > F8 57 0C C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002492CC2D830, 16 bytes long.
Data: < W > D8 57 0C C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002492CC2D880, 16 bytes long.
Data: <P > 50 04 0C C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002492CC2CDE0, 16 bytes long.
Data: <0 > 30 04 0C C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002492CC2D330, 16 bytes long.
Data: < > E0 02 0C C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002492CC2D1A0, 16 bytes long.
Data: < > 10 04 0C C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002492CC2D5B0, 16 bytes long.
Data: <p > 70 04 0C C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002492CC2D420, 16 bytes long.
Data: < > 18 C0 0A C4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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