Task 38584478

Name JNK1_A30_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND3612_0
Workunit 31548038
Created 17 Dec 2025, 16:54:28 UTC
Sent 17 Dec 2025, 16:54:33 UTC
Report deadline 22 Dec 2025, 16:54:33 UTC
Received 17 Dec 2025, 23:30:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629912
Run time 6 hours 24 min 35 sec
CPU time 5 hours 52 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,469.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.80 MB
Peak swap size 4.00 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>7.14.2</core_client_version>
<![CDATA[
<stderr_txt>
17:58:32 (20600): wrapper (7.9.26016): starting
17:58:32 (20600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A37_0.pdb
QB_A30_A37_0.xml
QB_A30_A37_equil.pdb
QB_A30_A37.inpcrd
QB_A30_A37_input.yaml
QB_A30_A37_mdlambda.pdb
QB_A30_A37_min.pdb
QB_A30_A37_npt.pdb
QB_A30_A37_out_merged_nowater.pdb
QB_A30_A37.pdb
QB_A30_A37.prmtop
QB_A30_A37_sys.xml
QB_A30_A37_therm.pdb
run.bat
run.sh
17:58:35 (20600): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:58:35 (20600): 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 'D:\Boinc\Data\slots\10\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 'D:\Boinc\Data\slots\10\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
00:20:28 (20600): C:/Windows/system32/cmd.exe exited; CPU time 21173.984375
00:20:28 (20600): 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: 415623961 bytes.
Dumping objects ->
{3835239} normal block at 0x00000218C91ACEB0, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835228} normal block at 0x00000218C92471F0, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835217} normal block at 0x00000218C9247130, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835206} normal block at 0x00000218C9247070, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835195} normal block at 0x00000218C9247010, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835164} normal block at 0x00000218C7564D10, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
..\api\boinc_api.cpp(309) : {3835151} normal block at 0x00000218C755CC40, 8 bytes long.
 Data: <  O&#199;    > 00 00 4F C7 18 02 00 00 
{3833957} normal block at 0x00000218C755D1E0, 8 bytes long.
 Data: < [(&#201;    > 80 5B 28 C9 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000218C7551450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000218C754FAD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000218C7565450, 16 bytes long.
 Data: <&#232;eV&#199;            > E8 65 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000218C7565B80, 16 bytes long.
 Data: <&#192;eV&#199;            > C0 65 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000218C755FB90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000218C75653B0, 16 bytes long.
 Data: < eV&#199;            > 98 65 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000218C7565310, 16 bytes long.
 Data: <peV&#199;            > 70 65 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000218C75652C0, 16 bytes long.
 Data: <HeV&#199;            > 48 65 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000218C7565360, 16 bytes long.
 Data: < eV&#199;            > 20 65 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000218C7564D80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000218C7565590, 16 bytes long.
 Data: <&#184;&#174;T&#199;            > B8 AE 54 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000218C755F3B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000218C75654F0, 16 bytes long.
 Data: < &#174;T&#199;            > 90 AE 54 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000218C7565950, 16 bytes long.
 Data: <h&#174;T&#199;            > 68 AE 54 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000218C75650E0, 16 bytes long.
 Data: <@&#174;T&#199;            > 40 AE 54 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000218C7564FF0, 16 bytes long.
 Data: < &#174;T&#199;            > 18 AE 54 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000218C7565220, 16 bytes long.
 Data: <&#240;&#173;T&#199;            > F0 AD 54 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000218C7564F00, 16 bytes long.
 Data: <&#200;&#173;T&#199;            > C8 AD 54 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000218C755F710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000218C75651D0, 16 bytes long.
 Data: <&#160;&#173;T&#199;            > A0 AD 54 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000218C754ADA0, 320 bytes long.
 Data: <&#208;QV&#199;     &#247;U&#199;    > D0 51 56 C7 18 02 00 00 10 F7 55 C7 18 02 00 00 
{274} normal block at 0x00000218C7565A40, 16 bytes long.
 Data: < eV&#199;            > 00 65 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000218C7565E50, 16 bytes long.
 Data: <&#216;dV&#199;            > D8 64 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000218C755F650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000218C7565090, 16 bytes long.
 Data: <&#176;dV&#199;            > B0 64 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000218C755F350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000218C7565C70, 16 bytes long.
 Data: <&#248;cV&#199;            > F8 63 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000218C75656D0, 16 bytes long.
 Data: <&#208;cV&#199;            > D0 63 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000218C7565BD0, 16 bytes long.
 Data: <&#168;cV&#199;            > A8 63 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000218C75659F0, 16 bytes long.
 Data: < cV&#199;            > 80 63 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000218C7565CC0, 16 bytes long.
 Data: <XcV&#199;            > 58 63 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000218C7565130, 16 bytes long.
 Data: <0cV&#199;            > 30 63 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000218C7564F50, 16 bytes long.
 Data: < IV&#199;            > 90 49 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000218C7564990, 40 bytes long.
 Data: <POV&#199;     MV&#199;    > 50 4F 56 C7 18 02 00 00 10 4D 56 C7 18 02 00 00 
{260} normal block at 0x00000218C7565400, 16 bytes long.
 Data: < cV&#199;            > 10 63 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000218C7565540, 16 bytes long.
 Data: <&#232;bV&#199;            > E8 62 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000218C755F890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000218C7565720, 16 bytes long.
 Data: <&#192;bV&#199;            > C0 62 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000218C75662C0, 992 bytes long.
 Data: < WV&#199;     &#248;U&#199;    > 20 57 56 C7 18 02 00 00 90 F8 55 C7 18 02 00 00 
{92} normal block at 0x00000218C755FA10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000218C755D3C0, 16 bytes long.
 Data: <PKV&#199;            > 50 4B 56 C7 18 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000218C7564B50, 40 bytes long.
 Data: <&#192;&#211;U&#199;     &#250;U&#199;    > C0 D3 55 C7 18 02 00 00 10 FA 55 C7 18 02 00 00 
{69} normal block at 0x00000218C755D690, 16 bytes long.
 Data: < &#234;{&#142;&#246;           > 80 EA 7B 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000218C755D960, 16 bytes long.
 Data: <@&#233;{&#142;&#246;           > 40 E9 7B 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000218C755D000, 16 bytes long.
 Data: <&#248;Wx&#142;&#246;           > F8 57 78 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000218C755D140, 16 bytes long.
 Data: <&#216;Wx&#142;&#246;           > D8 57 78 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000218C755CD30, 16 bytes long.
 Data: <P x&#142;&#246;           > 50 04 78 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000218C755D910, 16 bytes long.
 Data: <0 x&#142;&#246;           > 30 04 78 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000218C755CDD0, 16 bytes long.
 Data: <&#224; x&#142;&#246;           > E0 02 78 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000218C755CD80, 16 bytes long.
 Data: <  x&#142;&#246;           > 10 04 78 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000218C755D5F0, 16 bytes long.
 Data: <p x&#142;&#246;           > 70 04 78 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000218C755D730, 16 bytes long.
 Data: < &#192;v&#142;&#246;           > 18 C0 76 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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