Task 38584690

Name JNK1_A20_A05_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND7817_0
Workunit 31548227
Created 17 Dec 2025, 21:13:45 UTC
Sent 17 Dec 2025, 21:13:57 UTC
Report deadline 22 Dec 2025, 21:13:57 UTC
Received 18 Dec 2025, 0:44:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644675
Run time 3 hours 21 min 25 sec
CPU time 3 hours 9 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.44 MB
Peak swap size 10.05 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:16:15 (28628): wrapper (7.9.26016): starting
16:16:15 (28628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05_equil.pdb
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05_mdlambda.pdb
QB_A20_A05_min.pdb
QB_A20_A05_npt.pdb
QB_A20_A05_out_merged_nowater.pdb
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
QB_A20_A05_therm.pdb
run.bat
run.sh
16:16:17 (28628): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:16:17 (28628): 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\24\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\24\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
19:36:35 (28628): C:/Windows/system32/cmd.exe exited; CPU time 11379.625000
19:36:35 (28628): 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: 230582015 bytes.
Dumping objects ->
{3835593} normal block at 0x00000217CF0A9AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835582} normal block at 0x00000217CF0A9700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835571} normal block at 0x00000217CF0A9230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835560} normal block at 0x00000217CF0A9C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x00000217CF0A9310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835518} normal block at 0x00000217D0E7A540, 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) : {3835505} normal block at 0x00000217CF07D980, 8 bytes long.
 Data: <  f&#207;    > 00 00 66 CF 17 02 00 00 
{3833965} normal block at 0x00000217CF07D3E0, 8 bytes long.
 Data: <&#224;&#163;&#232;&#208;    > E0 A3 E8 D0 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000217CF070BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000217CF072550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000217CF086750, 16 bytes long.
 Data: <&#168;n &#207;            > A8 6E 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000217CF086070, 16 bytes long.
 Data: < n &#207;            > 80 6E 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000217CF07F790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000217CF0868E0, 16 bytes long.
 Data: <Xn &#207;            > 58 6E 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000217CF085DF0, 16 bytes long.
 Data: <0n &#207;            > 30 6E 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000217CF086250, 16 bytes long.
 Data: < n &#207;            > 08 6E 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000217CF085D00, 16 bytes long.
 Data: <&#224;m &#207;            > E0 6D 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000217CF081620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000217CF086A70, 16 bytes long.
 Data: <X&#240; &#207;            > 58 F0 06 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000217CF07FAF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000217CF086390, 16 bytes long.
 Data: <0&#240; &#207;            > 30 F0 06 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000217CF086020, 16 bytes long.
 Data: < &#240; &#207;            > 08 F0 06 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000217CF085DA0, 16 bytes long.
 Data: <&#224;&#239; &#207;            > E0 EF 06 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000217CF085E90, 16 bytes long.
 Data: <&#184;&#239; &#207;            > B8 EF 06 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000217CF086110, 16 bytes long.
 Data: < &#239; &#207;            > 90 EF 06 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000217CF085FD0, 16 bytes long.
 Data: <h&#239; &#207;            > 68 EF 06 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000217CF07F8B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000217CF086610, 16 bytes long.
 Data: <@&#239; &#207;            > 40 EF 06 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000217CF06EF40, 320 bytes long.
 Data: < f &#207;    &#176;&#248; &#207;    > 10 66 08 CF 17 02 00 00 B0 F8 07 CF 17 02 00 00 
{278} normal block at 0x00000217CF085F80, 16 bytes long.
 Data: <&#192;m &#207;            > C0 6D 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000217CF0867A0, 16 bytes long.
 Data: < m &#207;            > 98 6D 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000217CF07FA90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000217CF085CB0, 16 bytes long.
 Data: <pm &#207;            > 70 6D 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000217CF07FA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000217CF0867F0, 16 bytes long.
 Data: <&#184;l &#207;            > B8 6C 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217CF086700, 16 bytes long.
 Data: < l &#207;            > 90 6C 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000217CF086430, 16 bytes long.
 Data: <hl &#207;            > 68 6C 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000217CF0862F0, 16 bytes long.
 Data: <@l &#207;            > 40 6C 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000217CF085D50, 16 bytes long.
 Data: < l &#207;            > 18 6C 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000217CF086930, 16 bytes long.
 Data: <&#240;k &#207;            > F0 6B 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000217CF0860C0, 16 bytes long.
 Data: <`  &#207;            > 60 1B 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000217CF081B60, 40 bytes long.
 Data: <&#192;` &#207;    @&#165;&#231;&#208;    > C0 60 08 CF 17 02 00 00 40 A5 E7 D0 17 02 00 00 
{264} normal block at 0x00000217CF0865C0, 16 bytes long.
 Data: <&#208;k &#207;            > D0 6B 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000217CF085F30, 16 bytes long.
 Data: <&#168;k &#207;            > A8 6B 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000217CF080030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000217CF086980, 16 bytes long.
 Data: < k &#207;            > 80 6B 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000217CF086B80, 992 bytes long.
 Data: < i &#207;    0  &#207;    > 80 69 08 CF 17 02 00 00 30 00 08 CF 17 02 00 00 
{96} normal block at 0x00000217CF07F970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000217CF07DE30, 16 bytes long.
 Data: <&#176;  &#207;            > B0 15 08 CF 17 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000217CF0815B0, 40 bytes long.
 Data: <0&#222; &#207;    p&#249; &#207;    > 30 DE 07 CF 17 02 00 00 70 F9 07 CF 17 02 00 00 
{73} normal block at 0x00000217CF07D660, 16 bytes long.
 Data: < &#234;&#202;n&#246;           > 80 EA CA 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000217CF07DF20, 16 bytes long.
 Data: <@&#233;&#202;n&#246;           > 40 E9 CA 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000217CF07DBB0, 16 bytes long.
 Data: <&#248;W&#199;n&#246;           > F8 57 C7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000217CF07DE80, 16 bytes long.
 Data: <&#216;W&#199;n&#246;           > D8 57 C7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000217CF07E2E0, 16 bytes long.
 Data: <P &#199;n&#246;           > 50 04 C7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000217CF07D4D0, 16 bytes long.
 Data: <0 &#199;n&#246;           > 30 04 C7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000217CF07DB60, 16 bytes long.
 Data: <&#224; &#199;n&#246;           > E0 02 C7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000217CF07DCF0, 16 bytes long.
 Data: <  &#199;n&#246;           > 10 04 C7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000217CF07E330, 16 bytes long.
 Data: <p &#199;n&#246;           > 70 04 C7 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000217CF07D430, 16 bytes long.
 Data: < &#192;&#197;n&#246;           > 18 C0 C5 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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