Task 38599095
| Name | PTP1B_A01_A13_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND2451_0 |
| Workunit | 31554084 |
| Created | 8 Apr 2026, 14:57:04 UTC |
| Sent | 8 Apr 2026, 14:57:28 UTC |
| Report deadline | 13 Apr 2026, 14:57:28 UTC |
| Received | 17 Apr 2026, 8:33:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639054 |
| Run time | 22 hours 57 min 47 sec |
| CPU time | 7 hours 37 min 10 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 13,174.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 558.55 MB |
| Peak swap size | 2.95 GB |
| Peak disk usage | 3.76 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:01:04 (38044): wrapper (7.9.26016): starting
17:01:05 (38044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
17:01:09 (38044): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:01:09 (38044): 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\1\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\1\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) : {3835111} normal block at 0x000001E0ACA3BDD0, 8 bytes long.
Data: < > 00 00 A1 AC E0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001E0ACA2FE20, 1080 bytes long.
Data: < ; d > E4 3B 00 00 CD CD CD CD 64 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E0ACA46B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:54:27 (44616): wrapper (7.9.26016): starting
08:54:28 (44616): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x00000196C3265280, 8 bytes long.
Data: < " > 00 00 22 C3 96 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000196C3265FD0, 1080 bytes long.
Data: <| \ > 7C 11 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
08:54:31 (23352): wrapper (7.9.26016): starting
08:54:31 (23352): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000015307C95D30, 8 bytes long.
Data: < S > 00 00 BF 07 53 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000015307C96C10, 1080 bytes long.
Data: < X > E0 A2 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
08:54:59 (37864): wrapper (7.9.26016): starting
08:54:59 (37864): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000017B100158D0, 8 bytes long.
Data: < { > 00 00 FD 0F 7B 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000017B10016440, 1080 bytes long.
Data: < H > 80 98 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
08:55:00 (36640): wrapper (7.9.26016): starting
08:55:00 (36640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x000002556AB84030, 8 bytes long.
Data: < jU > 00 00 B4 6A 55 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002556AB85230, 1080 bytes long.
Data: < L > 18 18 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
14:14:56 (2072): wrapper (7.9.26016): starting
14:14:56 (2072): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x000001675D0C4D70, 8 bytes long.
Data: < ]g > 00 00 08 5D 67 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001675D0C5200, 1080 bytes long.
Data: < l > F0 90 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
Object dump complete.
14:44:58 (2672): wrapper (7.9.26016): starting
14:44:58 (2672): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000014D001C32B0, 8 bytes long.
Data: < M > 00 00 BC 01 4D 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000014D001C46B0, 1080 bytes long.
Data: < H > B4 A0 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
14:45:00 (50456): wrapper (7.9.26016): starting
14:45:00 (50456): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1460} normal block at 0x0000018BF3E04C70, 8 bytes long.
Data: < q > 00 00 71 F5 8B 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000018BF3E05240, 1080 bytes long.
Data: < H > 84 A6 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
09:13:29 (26444): wrapper (7.9.26016): starting
09:13:29 (26444): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d‚j….
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
10:32:07 (26444): C:/Windows/system32/cmd.exe exited; CPU time 3050.296875
10:32:07 (26444): 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: 66138508 bytes.
Dumping objects ->
{1546} normal block at 0x000001E30107DB20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1535} normal block at 0x000001E30107DA40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1524} normal block at 0x000001E30107DD50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1513} normal block at 0x000001E30107D810, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1502} normal block at 0x000001E30107DCE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1471} normal block at 0x000001E30107D1B0, 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) : {1458} normal block at 0x000001E3010834D0, 8 bytes long.
Data: < > 00 00 94 02 E3 01 00 00
{300} normal block at 0x000001E301082F30, 8 bytes long.
Data: <0A > 30 41 08 01 E3 01 00 00
{291} normal block at 0x000001E30106AF40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001E301083930, 16 bytes long.
Data: <8@ > 38 40 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E301083390, 16 bytes long.
Data: < @ > 10 40 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E30107BCB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001E301083160, 16 bytes long.
Data: < ? > E8 3F 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E301083110, 16 bytes long.
Data: < ? > C0 3F 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E301082DA0, 16 bytes long.
Data: < ? > 98 3F 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E301082E90, 16 bytes long.
Data: <p? > 70 3F 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E30107DC70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001E3010838E0, 16 bytes long.
Data: <X` > 58 60 06 01 E3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E30107C010, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001E3010836B0, 16 bytes long.
Data: <0` > 30 60 06 01 E3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E301083B60, 16 bytes long.
Data: < ` > 08 60 06 01 E3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E301083890, 16 bytes long.
Data: < _ > E0 5F 06 01 E3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E301083430, 16 bytes long.
Data: < _ > B8 5F 06 01 E3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E301083840, 16 bytes long.
Data: < _ > 90 5F 06 01 E3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E3010837F0, 16 bytes long.
Data: <h_ > 68 5F 06 01 E3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E30107B8F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001E301082E40, 16 bytes long.
Data: <@_ > 40 5F 06 01 E3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E301065F40, 320 bytes long.
Data: <@. > 40 2E 08 01 E3 01 00 00 F0 B8 07 01 E3 01 00 00
{270} normal block at 0x000001E301083070, 16 bytes long.
Data: <P? > 50 3F 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E301082EE0, 16 bytes long.
Data: <(? > 28 3F 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E30107C310, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001E301083CA0, 16 bytes long.
Data: < ? > 00 3F 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E30107BD70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001E3010833E0, 16 bytes long.
Data: <H> > 48 3E 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E3010835C0, 16 bytes long.
Data: < > > 20 3E 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E3010832A0, 16 bytes long.
Data: < = > F8 3D 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E3010830C0, 16 bytes long.
Data: < = > D0 3D 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E301083250, 16 bytes long.
Data: < = > A8 3D 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E301082FD0, 16 bytes long.
Data: < = > 80 3D 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E301083700, 16 bytes long.
Data: < > 90 DB 07 01 E3 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E30107DB90, 40 bytes long.
Data: < 7 > 00 37 08 01 E3 01 00 00 B0 D1 07 01 E3 01 00 00
{256} normal block at 0x000001E301083340, 16 bytes long.
Data: <`= > 60 3D 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E301083480, 16 bytes long.
Data: <8= > 38 3D 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001E30107BFB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001E301083C50, 16 bytes long.
Data: < = > 10 3D 08 01 E3 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001E301083D10, 992 bytes long.
Data: <P< > 50 3C 08 01 E3 01 00 00 B0 BF 07 01 E3 01 00 00
{88} normal block at 0x000001E30107BDD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001E3010775A0, 16 bytes long.
Data: < > B0 DA 07 01 E3 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001E30107DAB0, 40 bytes long.
Data: < u > A0 75 07 01 E3 01 00 00 D0 BD 07 01 E3 01 00 00
{65} normal block at 0x000001E301076E20, 16 bytes long.
Data: < > 80 EA AE 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E301077460, 16 bytes long.
Data: <@ > 40 E9 AE 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E301076F60, 16 bytes long.
Data: < W > F8 57 AB 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E301076C40, 16 bytes long.
Data: < W > D8 57 AB 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E301077410, 16 bytes long.
Data: <P > 50 04 AB 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E3010771E0, 16 bytes long.
Data: <0 > 30 04 AB 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E3010773C0, 16 bytes long.
Data: < > E0 02 AB 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E301076AB0, 16 bytes long.
Data: < > 10 04 AB 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E301076BA0, 16 bytes long.
Data: <p > 70 04 AB 19 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E3010777D0, 16 bytes long.
Data: < > 18 C0 A9 19 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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