Task 38584685

Name JNK1_A25_A31_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND2579_0
Workunit 31548223
Created 17 Dec 2025, 21:05:50 UTC
Sent 17 Dec 2025, 21:05:54 UTC
Report deadline 22 Dec 2025, 21:05:54 UTC
Received 18 Dec 2025, 4:47:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647854
Run time 7 hours 1 min
CPU time 6 hours 30 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.77 MB
Peak swap size 3.06 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:38:45 (10748): wrapper (7.9.26016): starting
16:38:45 (10748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A31_0.pdb
QB_A25_A31_0.xml
QB_A25_A31_equil.pdb
QB_A25_A31.inpcrd
QB_A25_A31_input.yaml
QB_A25_A31_mdlambda.pdb
QB_A25_A31_min.pdb
QB_A25_A31_npt.pdb
QB_A25_A31_out_merged_nowater.pdb
QB_A25_A31.pdb
QB_A25_A31.prmtop
QB_A25_A31_sys.xml
QB_A25_A31_therm.pdb
run.bat
run.sh
16:39:02 (10748): Library/usr/bin/tar.exe exited; CPU time 0.109375
16:39:02 (10748): 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\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 'C:\ProgramData\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.
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
23:46:47 (10748): C:/Windows/system32/cmd.exe exited; CPU time 23413.984375
23:46:47 (10748): 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: 423944727 bytes.
Dumping objects ->
{3835248} normal block at 0x000001AC4D1A3C80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001AC4D1A4380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001AC4D1A4310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x000001AC4D1A4230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001AC4D1A4150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x000001AC4EE37560, 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) : {3835160} normal block at 0x000001AC4D19D0E0, 8 bytes long.
 Data: <   M&#172;   > 00 00 17 4D AC 01 00 00 
{3833953} normal block at 0x000001AC4D19D360, 8 bytes long.
 Data: <&#208;&#213; M&#172;   > D0 D5 18 4D AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AC4D190D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AC4D191A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001AC4D1A4D40, 16 bytes long.
 Data: <x[ M&#172;           > 78 5B 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AC4D1A4CA0, 16 bytes long.
 Data: <P[ M&#172;           > 50 5B 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AC4D1A12C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001AC4D1A53D0, 16 bytes long.
 Data: <([ M&#172;           > 28 5B 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AC4D1A5240, 16 bytes long.
 Data: < [ M&#172;           > 00 5B 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AC4D1A50B0, 16 bytes long.
 Data: <&#216;Z M&#172;           > D8 5A 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC4D1A4C00, 16 bytes long.
 Data: <&#176;Z M&#172;           > B0 5A 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AC4D1A3DD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001AC4D1A4AC0, 16 bytes long.
 Data: <(&#241; M&#172;           > 28 F1 18 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC4D1A1740, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001AC4D1A51A0, 16 bytes long.
 Data: < &#241; M&#172;           > 00 F1 18 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AC4D1A5290, 16 bytes long.
 Data: <&#216;&#240; M&#172;           > D8 F0 18 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AC4D1A49D0, 16 bytes long.
 Data: <&#176;&#240; M&#172;           > B0 F0 18 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AC4D1A5150, 16 bytes long.
 Data: < &#240; M&#172;           > 88 F0 18 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AC4D1A5380, 16 bytes long.
 Data: <`&#240; M&#172;           > 60 F0 18 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AC4D1A4C50, 16 bytes long.
 Data: <8&#240; M&#172;           > 38 F0 18 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AC4D1A0EA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001AC4D1A56F0, 16 bytes long.
 Data: < &#240; M&#172;           > 10 F0 18 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC4D18F010, 320 bytes long.
 Data: <&#240;V M&#172;   &#160;  M&#172;   > F0 56 1A 4D AC 01 00 00 A0 0E 1A 4D AC 01 00 00 
{272} normal block at 0x000001AC4D1A5060, 16 bytes long.
 Data: < Z M&#172;           > 90 5A 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC4D1A56A0, 16 bytes long.
 Data: <hZ M&#172;           > 68 5A 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AC4D1A1860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001AC4D1A51F0, 16 bytes long.
 Data: <@Z M&#172;           > 40 5A 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC4D1A1500, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001AC4D1A4E30, 16 bytes long.
 Data: < Y M&#172;           > 88 59 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC4D1A4BB0, 16 bytes long.
 Data: <`Y M&#172;           > 60 59 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AC4D1A4930, 16 bytes long.
 Data: <8Y M&#172;           > 38 59 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC4D1A54C0, 16 bytes long.
 Data: < Y M&#172;           > 10 59 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC4D1A4B10, 16 bytes long.
 Data: <&#232;X M&#172;           > E8 58 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC4D1A57E0, 16 bytes long.
 Data: <&#192;X M&#172;           > C0 58 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC4D1A48E0, 16 bytes long.
 Data: <&#240;< M&#172;           > F0 3C 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AC4D1A3CF0, 40 bytes long.
 Data: <&#224;H M&#172;   `u&#227;N&#172;   > E0 48 1A 4D AC 01 00 00 60 75 E3 4E AC 01 00 00 
{258} normal block at 0x000001AC4D1A5790, 16 bytes long.
 Data: <&#160;X M&#172;           > A0 58 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AC4D1A4980, 16 bytes long.
 Data: <xX M&#172;           > 78 58 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AC4D1A18C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001AC4D1A4A70, 16 bytes long.
 Data: <PX M&#172;           > 50 58 1A 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AC4D1A5850, 992 bytes long.
 Data: <pJ M&#172;   &#192;  M&#172;   > 70 4A 1A 4D AC 01 00 00 C0 18 1A 4D AC 01 00 00 
{90} normal block at 0x000001AC4D1A1320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001AC4D19D450, 16 bytes long.
 Data: < &#218; M&#172;           > 90 DA 18 4D AC 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001AC4D18DA90, 40 bytes long.
 Data: <P&#212; M&#172;      M&#172;   > 50 D4 19 4D AC 01 00 00 20 13 1A 4D AC 01 00 00 
{67} normal block at 0x000001AC4D19D090, 16 bytes long.
 Data: < &#234;&#210;"&#246;           > 80 EA D2 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AC4D19DA90, 16 bytes long.
 Data: <@&#233;&#210;"&#246;           > 40 E9 D2 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AC4D19DD10, 16 bytes long.
 Data: <&#248;W&#207;"&#246;           > F8 57 CF 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AC4D19DA40, 16 bytes long.
 Data: <&#216;W&#207;"&#246;           > D8 57 CF 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AC4D19D950, 16 bytes long.
 Data: <P &#207;"&#246;           > 50 04 CF 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AC4D19DF90, 16 bytes long.
 Data: <0 &#207;"&#246;           > 30 04 CF 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AC4D19D130, 16 bytes long.
 Data: <&#224; &#207;"&#246;           > E0 02 CF 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AC4D19D4A0, 16 bytes long.
 Data: <  &#207;"&#246;           > 10 04 CF 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AC4D19D3B0, 16 bytes long.
 Data: <p &#207;"&#246;           > 70 04 CF 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AC4D19DCC0, 16 bytes long.
 Data: < &#192;&#205;"&#246;           > 18 C0 CD 22 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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