Task 38601520

Name PTP1B_A01_A23_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND5420_1
Workunit 31556051
Created 9 Apr 2026, 14:31:52 UTC
Sent 9 Apr 2026, 14:32:00 UTC
Report deadline 14 Apr 2026, 14:32:00 UTC
Received 10 Apr 2026, 10:30:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642774
Run time 3 hours 1 min 54 sec
CPU time 2 hours 55 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,245.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 607.23 MB
Peak swap size 11.28 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:33:20 (11420): wrapper (7.9.26016): starting
16:33:20 (11420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
16:33:21 (11420): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:33:21 (11420): 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\27\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\27\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) : {3835149} normal block at 0x0000019B613DE0A0, 8 bytes long.
 Data: <   a    > 00 00 9A 61 9B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000019B63208400, 1080 bytes long.
 Data: < \              > 14 5C 00 00 CD CD CD CD 8C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019B613D6A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:26:32 (15940): wrapper (7.9.26016): starting
18:26:32 (15940): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\27\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1497} normal block at 0x000002D2B97F5A40, 8 bytes long.
 Data: <        > 00 00 D0 B9 D2 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002D2B97F6880, 1080 bytes long.
 Data: <l%              > 6C 25 00 00 CD CD CD CD C0 01 00 00 00 00 00 00 
Object dump complete.
11:42:46 (16708): wrapper (7.9.26016): starting
11:42:46 (16708): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\27\tmp existe d&#130;j&#133;.
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
12:30:46 (16708): C:/Windows/system32/cmd.exe exited; CPU time 2753.937500
12:30:46 (16708): 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: 41575469 bytes.
Dumping objects ->
{1585} normal block at 0x00000211D6844BA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1574} normal block at 0x00000211D6844C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x00000211D6844B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1552} normal block at 0x00000211D6844D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1541} normal block at 0x00000211D6844DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1510} normal block at 0x00000211D682F2B0, 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) : {1497} normal block at 0x00000211D68463F0, 8 bytes long.
 Data: <  |     > 00 00 7C D6 11 02 00 00 
{303} normal block at 0x00000211D6845A40, 8 bytes long.
 Data: < h      > 80 68 84 D6 11 02 00 00 
{294} normal block at 0x00000211D6831FE0, 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 0x00000211D6846170, 16 bytes long.
 Data: < g              > 88 67 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000211D6845900, 16 bytes long.
 Data: <`g              > 60 67 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000211D6841750, 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 0x00000211D6845BD0, 16 bytes long.
 Data: <8g              > 38 67 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000211D68458B0, 16 bytes long.
 Data: < g              > 10 67 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000211D68463A0, 16 bytes long.
 Data: < f              > E8 66 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000211D6845860, 16 bytes long.
 Data: < f              > C0 66 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000211D6844E40, 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 0x00000211D68461C0, 16 bytes long.
 Data: <H               > 48 07 83 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000211D6841210, 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 0x00000211D6845810, 16 bytes long.
 Data: <                > 20 07 83 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000211D6846350, 16 bytes long.
 Data: <                > F8 06 83 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000211D6845AE0, 16 bytes long.
 Data: <                > D0 06 83 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000211D6846300, 16 bytes long.
 Data: <                > A8 06 83 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000211D6845C20, 16 bytes long.
 Data: <                > 80 06 83 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000211D6846260, 16 bytes long.
 Data: <X               > 58 06 83 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000211D6840CD0, 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 0x00000211D6845E50, 16 bytes long.
 Data: <0               > 30 06 83 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000211D6830630, 320 bytes long.
 Data: <P^              > 50 5E 84 D6 11 02 00 00 D0 0C 84 D6 11 02 00 00 
{273} normal block at 0x00000211D68459F0, 16 bytes long.
 Data: < f              > A0 66 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000211D6845EA0, 16 bytes long.
 Data: <xf              > 78 66 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000211D6840F10, 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 0x00000211D6845630, 16 bytes long.
 Data: <Pf              > 50 66 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000211D6840FD0, 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 0x00000211D6845A90, 16 bytes long.
 Data: < e              > 98 65 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000211D6845590, 16 bytes long.
 Data: <pe              > 70 65 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000211D6846210, 16 bytes long.
 Data: <He              > 48 65 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000211D6845540, 16 bytes long.
 Data: < e              > 20 65 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000211D68457C0, 16 bytes long.
 Data: < d              > F8 64 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000211D6845EF0, 16 bytes long.
 Data: < d              > D0 64 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000211D6845720, 16 bytes long.
 Data: < J              > C0 4A 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000211D6844AC0, 40 bytes long.
 Data: < W              > 20 57 84 D6 11 02 00 00 B0 F2 82 D6 11 02 00 00 
{259} normal block at 0x00000211D68456D0, 16 bytes long.
 Data: < d              > B0 64 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000211D6845D60, 16 bytes long.
 Data: < d              > 88 64 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000211D6840AF0, 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 0x00000211D68462B0, 16 bytes long.
 Data: <`d              > 60 64 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000211D6846460, 992 bytes long.
 Data: < b              > B0 62 84 D6 11 02 00 00 F0 0A 84 D6 11 02 00 00 
{91} normal block at 0x00000211D6841390, 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 0x00000211D683D330, 16 bytes long.
 Data: <                > 80 08 84 D6 11 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000211D6840880, 40 bytes long.
 Data: <0               > 30 D3 83 D6 11 02 00 00 90 13 84 D6 11 02 00 00 
{68} normal block at 0x00000211D683DF60, 16 bytes long.
 Data: <                > 80 EA 08 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000211D683DC40, 16 bytes long.
 Data: <@               > 40 E9 08 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000211D683DE70, 16 bytes long.
 Data: < W              > F8 57 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000211D683D9C0, 16 bytes long.
 Data: < W              > D8 57 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000211D683D380, 16 bytes long.
 Data: <P               > 50 04 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000211D683DD80, 16 bytes long.
 Data: <0               > 30 04 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000211D683D6F0, 16 bytes long.
 Data: <                > E0 02 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000211D683D830, 16 bytes long.
 Data: <                > 10 04 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000211D683DBA0, 16 bytes long.
 Data: <p               > 70 04 05 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000211D683DC90, 16 bytes long.
 Data: <                > 18 C0 03 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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