Task 38642574

Name shp2_A21_A07_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND9724_1
Workunit 31589262
Created 6 May 2026, 16:38:08 UTC
Sent 6 May 2026, 16:38:17 UTC
Report deadline 11 May 2026, 16:38:17 UTC
Received 9 May 2026, 11:52:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626048
Run time 1 days 9 hours 26 min 57 sec
CPU time 1 days 8 hours 4 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,241.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 840.25 MB
Peak swap size 2.46 GB
Peak disk usage 3.25 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:14:27 (17464): wrapper (7.9.26016): starting
19:14:27 (17464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
19:14:31 (17464): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:14:31 (17464): 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 'H:\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 'H:\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) : {3835169} normal block at 0x00000262BCF172A0, 8 bytes long.
 Data: <    b   > 00 00 BA BE 62 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000262BEA97100, 1080 bytes long.
 Data: < >              > 0C 3E 00 00 CD CD CD CD 14 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000262BCF218F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
23:11:58 (11508): wrapper (7.9.26016): starting
23:11:58 (11508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo H:\Boinc\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1517} normal block at 0x0000026F94392B10, 8 bytes long.
 Data: <  5 o   > 00 00 35 94 6F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000026F94394020, 1080 bytes long.
 Data: < I      D       > E0 49 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
02:04:31 (19124): wrapper (7.9.26016): starting
02:04:31 (19124): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo H:\Boinc\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1517} normal block at 0x00000201DC002DE0, 8 bytes long.
 Data: <        > 00 00 8A DD 01 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000201DC004020, 1080 bytes long.
 Data: <4%      (       > 34 25 00 00 CD CD CD CD 28 01 00 00 00 00 00 00 
Object dump complete.
19:05:53 (17216): wrapper (7.9.26016): starting
19:05:53 (17216): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo H:\Boinc\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1517} normal block at 0x000001E030D63650, 8 bytes long.
 Data: <   0    > 00 00 C9 30 E0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001E030D64020, 1080 bytes long.
 Data: <        8       > C4 20 00 00 CD CD CD CD 38 01 00 00 00 00 00 00 
Object dump complete.
13:48:12 (9768): wrapper (7.9.26016): starting
13:48:12 (9768): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo H:\Boinc\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:51:51 (9768): C:/Windows/system32/cmd.exe exited; CPU time 130.640625
13:51:51 (9768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 3054860 bytes.
Dumping objects ->
{1605} normal block at 0x0000024B5A7EE360, 48 bytes long.
 Data: <PATH=H:\Boinc\sl> 50 41 54 48 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1594} normal block at 0x0000024B5A7ED0E0, 32 bytes long.
 Data: <HOME=H:\Boinc\sl> 48 4F 4D 45 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1583} normal block at 0x0000024B5A7ECF00, 32 bytes long.
 Data: <TMP=H:\Boinc\slo> 54 4D 50 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{1572} normal block at 0x0000024B5A7ECC00, 32 bytes long.
 Data: <TEMP=H:\Boinc\sl> 54 45 4D 50 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 
{1561} normal block at 0x0000024B5A7EC900, 32 bytes long.
 Data: <TMPDIR=H:\Boinc\> 54 4D 50 44 49 52 3D 48 3A 5C 42 6F 69 6E 63 5C 
{1530} normal block at 0x0000024B5A7EE6E0, 48 bytes long.
 Data: <PATH=H:\Boinc\sl> 50 41 54 48 3D 48 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {1517} normal block at 0x0000024B5A7F3BF0, 8 bytes long.
 Data: <  uZK   > 00 00 75 5A 4B 02 00 00 
{303} normal block at 0x0000024B5A7F45A0, 8 bytes long.
 Data: < N ZK   > 90 4E 7F 5A 4B 02 00 00 
{294} normal block at 0x0000024B5A7DD2D0, 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 0x0000024B5A7F4320, 16 bytes long.
 Data: < M ZK           > 98 4D 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024B5A7F3E20, 16 bytes long.
 Data: <pM ZK           > 70 4D 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024B5A7ECAE0, 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 0x0000024B5A7F4280, 16 bytes long.
 Data: <HM ZK           > 48 4D 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024B5A7F3DD0, 16 bytes long.
 Data: < M ZK           > 20 4D 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024B5A7F4410, 16 bytes long.
 Data: < L ZK           > F8 4C 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024B5A7F41E0, 16 bytes long.
 Data: < L ZK           > D0 4C 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024B5A7EE670, 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 0x0000024B5A7F3D80, 16 bytes long.
 Data: < _}ZK           > 08 5F 7D 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024B5A7ECBA0, 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 0x0000024B5A7F3D30, 16 bytes long.
 Data: < ^}ZK           > E0 5E 7D 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024B5A7F4A00, 16 bytes long.
 Data: < ^}ZK           > B8 5E 7D 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B5A7F3F10, 16 bytes long.
 Data: < ^}ZK           > 90 5E 7D 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024B5A7F49B0, 16 bytes long.
 Data: <h^}ZK           > 68 5E 7D 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024B5A7F4230, 16 bytes long.
 Data: <@^}ZK           > 40 5E 7D 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024B5A7F3B50, 16 bytes long.
 Data: < ^}ZK           > 18 5E 7D 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024B5A7EC780, 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 0x0000024B5A7F4730, 16 bytes long.
 Data: < ]}ZK           > F0 5D 7D 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024B5A7D5DF0, 320 bytes long.
 Data: <0G ZK     ~ZK   > 30 47 7F 5A 4B 02 00 00 80 C7 7E 5A 4B 02 00 00 
{273} normal block at 0x0000024B5A7F3AB0, 16 bytes long.
 Data: < L ZK           > B0 4C 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024B5A7F4910, 16 bytes long.
 Data: < L ZK           > 88 4C 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024B5A7ECD80, 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 0x0000024B5A7F4190, 16 bytes long.
 Data: <`L ZK           > 60 4C 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024B5A7EC9C0, 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 0x0000024B5A7F3CE0, 16 bytes long.
 Data: < K ZK           > A8 4B 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B5A7F46E0, 16 bytes long.
 Data: < K ZK           > 80 4B 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024B5A7F4640, 16 bytes long.
 Data: <XK ZK           > 58 4B 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024B5A7F4140, 16 bytes long.
 Data: <0K ZK           > 30 4B 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024B5A7F47D0, 16 bytes long.
 Data: < K ZK           > 08 4B 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024B5A7F3C90, 16 bytes long.
 Data: < J ZK           > E0 4A 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024B5A7F48C0, 16 bytes long.
 Data: <  ~ZK           > D0 E3 7E 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024B5A7EE3D0, 40 bytes long.
 Data: < H ZK     ~ZK   > C0 48 7F 5A 4B 02 00 00 E0 E6 7E 5A 4B 02 00 00 
{259} normal block at 0x0000024B5A7F3C40, 16 bytes long.
 Data: < J ZK           > C0 4A 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024B5A7F45F0, 16 bytes long.
 Data: < J ZK           > 98 4A 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024B5A7EC8A0, 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 0x0000024B5A7F4050, 16 bytes long.
 Data: <pJ ZK           > 70 4A 7F 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024B5A7F4A70, 992 bytes long.
 Data: <P@ ZK     ~ZK   > 50 40 7F 5A 4B 02 00 00 A0 C8 7E 5A 4B 02 00 00 
{91} normal block at 0x0000024B5A7ECE40, 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 0x0000024B5A7E7980, 16 bytes long.
 Data: <  ~ZK           > 80 E2 7E 5A 4B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024B5A7EE280, 40 bytes long.
 Data: < y~ZK   @ ~ZK   > 80 79 7E 5A 4B 02 00 00 40 CE 7E 5A 4B 02 00 00 
{68} normal block at 0x0000024B5A7E78E0, 16 bytes long.
 Data: <                > 80 EA 88 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B5A7E7890, 16 bytes long.
 Data: <@               > 40 E9 88 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B5A7E8510, 16 bytes long.
 Data: < W              > F8 57 85 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B5A7E82E0, 16 bytes long.
 Data: < W              > D8 57 85 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024B5A7E7F20, 16 bytes long.
 Data: <P               > 50 04 85 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024B5A7E8420, 16 bytes long.
 Data: <0               > 30 04 85 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024B5A7E83D0, 16 bytes long.
 Data: <                > E0 02 85 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024B5A7E8380, 16 bytes long.
 Data: <                > 10 04 85 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024B5A7E7840, 16 bytes long.
 Data: <p               > 70 04 85 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024B5A7E7C50, 16 bytes long.
 Data: <                > 18 C0 83 A1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra