Task 38583517

Name JNK1_A38_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND6007_0
Workunit 31547630
Created 14 Dec 2025, 7:36:54 UTC
Sent 14 Dec 2025, 7:36:59 UTC
Report deadline 19 Dec 2025, 7:36:59 UTC
Received 14 Dec 2025, 15:26:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 3 hours 31 min 45 sec
CPU time 3 hours 29 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.25 MB
Peak swap size 6.89 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:53:50 (8256): wrapper (7.9.26016): starting
03:53:50 (8256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
03:53:51 (8256): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:53:51 (8256): 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.
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
07:24:59 (8256): C:/Windows/system32/cmd.exe exited; CPU time 12565.578125
07:24:59 (8256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 282843145 bytes.
Dumping objects ->
{3835621} normal block at 0x000001845CAE8EF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000001845ADC5350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x000001845ADC5900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x000001845ADC5820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000001845ADC52E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x000001845CA94940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001845CAAEF80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835532} normal block at 0x000001845ADBE2A0, 8 bytes long.
 Data: <  &#214;Z&#132;   > 00 00 D6 5A 84 01 00 00 
{3834725} normal block at 0x000001845CAAF500, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001845ADBDA80, 8 bytes long.
 Data: < Z&#178;\&#132;   > 80 5A B2 5C 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001845ADB2790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001845ADAF220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001845ADC6D30, 16 bytes long.
 Data: <hq&#220;Z&#132;           > 68 71 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001845ADC6060, 16 bytes long.
 Data: <@q&#220;Z&#132;           > 40 71 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001845ADC06F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001845ADC6470, 16 bytes long.
 Data: < q&#220;Z&#132;           > 18 71 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001845ADC68D0, 16 bytes long.
 Data: <&#240;p&#220;Z&#132;           > F0 70 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001845ADC6A10, 16 bytes long.
 Data: <&#200;p&#220;Z&#132;           > C8 70 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001845ADC6560, 16 bytes long.
 Data: <&#160;p&#220;Z&#132;           > A0 70 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001845ADC56D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001845ADC6BA0, 16 bytes long.
 Data: <&#232;+&#219;Z&#132;           > E8 2B DB 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001845ADC02D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001845ADC66F0, 16 bytes long.
 Data: <&#192;+&#219;Z&#132;           > C0 2B DB 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001845ADC6420, 16 bytes long.
 Data: < +&#219;Z&#132;           > 98 2B DB 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001845ADC69C0, 16 bytes long.
 Data: <p+&#219;Z&#132;           > 70 2B DB 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001845ADC5FC0, 16 bytes long.
 Data: <H+&#219;Z&#132;           > 48 2B DB 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001845ADC6240, 16 bytes long.
 Data: < +&#219;Z&#132;           > 20 2B DB 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001845ADC61A0, 16 bytes long.
 Data: <&#248;*&#219;Z&#132;           > F8 2A DB 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001845ADC0630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001845ADC6970, 16 bytes long.
 Data: <&#208;*&#219;Z&#132;           > D0 2A DB 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001845ADB2AD0, 320 bytes long.
 Data: <pi&#220;Z&#132;   0 &#220;Z&#132;   > 70 69 DC 5A 84 01 00 00 30 06 DC 5A 84 01 00 00 
{279} normal block at 0x000001845ADC6880, 16 bytes long.
 Data: < p&#220;Z&#132;           > 80 70 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001845ADC6CE0, 16 bytes long.
 Data: <Xp&#220;Z&#132;           > 58 70 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001845ADC05D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001845ADC6100, 16 bytes long.
 Data: <0p&#220;Z&#132;           > 30 70 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001845ADBFE50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001845ADC63D0, 16 bytes long.
 Data: <xo&#220;Z&#132;           > 78 6F DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001845ADC6830, 16 bytes long.
 Data: <Po&#220;Z&#132;           > 50 6F DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001845ADC67E0, 16 bytes long.
 Data: <(o&#220;Z&#132;           > 28 6F DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001845ADC6510, 16 bytes long.
 Data: < o&#220;Z&#132;           > 00 6F DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001845ADC6380, 16 bytes long.
 Data: <&#216;n&#220;Z&#132;           > D8 6E DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001845ADC6C90, 16 bytes long.
 Data: <&#176;n&#220;Z&#132;           > B0 6E DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001845ADC62E0, 16 bytes long.
 Data: <&#192;S&#220;Z&#132;           > C0 53 DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001845ADC53C0, 40 bytes long.
 Data: <&#224;b&#220;Z&#132;   @I&#169;\&#132;   > E0 62 DC 5A 84 01 00 00 40 49 A9 5C 84 01 00 00 
{265} normal block at 0x000001845ADC5F70, 16 bytes long.
 Data: < n&#220;Z&#132;           > 90 6E DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001845ADC5F20, 16 bytes long.
 Data: <hn&#220;Z&#132;           > 68 6E DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001845ADC0510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001845ADC6B50, 16 bytes long.
 Data: <@n&#220;Z&#132;           > 40 6E DC 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001845ADC6E40, 992 bytes long.
 Data: <Pk&#220;Z&#132;     &#220;Z&#132;   > 50 6B DC 5A 84 01 00 00 10 05 DC 5A 84 01 00 00 
{97} normal block at 0x000001845ADC04B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001845ADBD9E0, 16 bytes long.
 Data: <P&#217;&#218;Z&#132;           > 50 D9 DA 5A 84 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001845ADAD950, 40 bytes long.
 Data: <&#224;&#217;&#219;Z&#132;   &#176; &#220;Z&#132;   > E0 D9 DB 5A 84 01 00 00 B0 04 DC 5A 84 01 00 00 
{74} normal block at 0x000001845ADBDF30, 16 bytes long.
 Data: < &#234;&#137;|&#246;           > 80 EA 89 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001845ADBE2F0, 16 bytes long.
 Data: <@&#233;&#137;|&#246;           > 40 E9 89 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001845ADBD940, 16 bytes long.
 Data: <&#248;W&#134;|&#246;           > F8 57 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001845ADBE110, 16 bytes long.
 Data: <&#216;W&#134;|&#246;           > D8 57 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001845ADBD7B0, 16 bytes long.
 Data: <P &#134;|&#246;           > 50 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001845ADBDCB0, 16 bytes long.
 Data: <0 &#134;|&#246;           > 30 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001845ADBDC10, 16 bytes long.
 Data: <&#224; &#134;|&#246;           > E0 02 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001845ADBDB70, 16 bytes long.
 Data: <  &#134;|&#246;           > 10 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001845ADBDB20, 16 bytes long.
 Data: <p &#134;|&#246;           > 70 04 86 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001845ADBDEE0, 16 bytes long.
 Data: < &#192;&#132;|&#246;           > 18 C0 84 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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