Task 38580586

Name JNK1_A20_A16_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND4032_0
Workunit 31545319
Created 11 Dec 2025, 16:08:24 UTC
Sent 11 Dec 2025, 16:08:35 UTC
Report deadline 16 Dec 2025, 16:08:35 UTC
Received 14 Dec 2025, 2:22:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 521288
Run time 4 hours 25 min 55 sec
CPU time 4 hours 25 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 623.03 MB
Peak swap size 10.01 GB
Peak disk usage 3.53 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
22:54:15 (8480): wrapper (7.9.26016): starting
22:54:15 (8480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16_equil.pdb
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16_mdlambda.pdb
QB_A20_A16_min.pdb
QB_A20_A16_npt.pdb
QB_A20_A16_out_merged_nowater.pdb
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
QB_A20_A16_therm.pdb
run.bat
run.sh
22:54:17 (8480): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:54:17 (8480): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
03:15:54 (8480): C:/Windows/system32/cmd.exe exited; CPU time 15955.359375
03:15:54 (8480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 272973821 bytes.
Dumping objects ->
{3835651} normal block at 0x000001DE46E9AF70, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835640} normal block at 0x000001DE46E9AF00, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835629} normal block at 0x000001DE45185140, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835618} normal block at 0x000001DE45185370, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835607} normal block at 0x000001DE451850D0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835576} normal block at 0x000001DE46E891B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835565} normal block at 0x000001DE46E9A110, 195 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) : {3835562} normal block at 0x000001DE4517B650, 8 bytes long.
 Data: <  &#250;F&#222;   > 00 00 FA 46 DE 01 00 00 
{3834735} normal block at 0x000001DE46E99610, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001DE4517AB10, 8 bytes long.
 Data: <&#224;Q&#238;F&#222;   > E0 51 EE 46 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DE451716E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DE45171E80, 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 0x000001DE45186470, 16 bytes long.
 Data: <&#232;n E&#222;           > E8 6E 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DE45186650, 16 bytes long.
 Data: <&#192;n E&#222;           > C0 6E 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE451806B0, 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 0x000001DE45186100, 16 bytes long.
 Data: < n E&#222;           > 98 6E 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE45186240, 16 bytes long.
 Data: <pn E&#222;           > 70 6E 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE45185ED0, 16 bytes long.
 Data: <Hn E&#222;           > 48 6E 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DE45186600, 16 bytes long.
 Data: < n E&#222;           > 20 6E 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE45185060, 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 0x000001DE45186880, 16 bytes long.
 Data: <H&#241; E&#222;           > 48 F1 16 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DE45180410, 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 0x000001DE45186830, 16 bytes long.
 Data: < &#241; E&#222;           > 20 F1 16 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE45186560, 16 bytes long.
 Data: <&#248;&#240; E&#222;           > F8 F0 16 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE451861F0, 16 bytes long.
 Data: <&#208;&#240; E&#222;           > D0 F0 16 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE45185E30, 16 bytes long.
 Data: <&#168;&#240; E&#222;           > A8 F0 16 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE45186740, 16 bytes long.
 Data: < &#240; E&#222;           > 80 F0 16 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE45185FC0, 16 bytes long.
 Data: <X&#240; E&#222;           > 58 F0 16 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE4517FE70, 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 0x000001DE45185F70, 16 bytes long.
 Data: <0&#240; E&#222;           > 30 F0 16 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE4516F030, 320 bytes long.
 Data: <p_ E&#222;   p&#254; E&#222;   > 70 5F 18 45 DE 01 00 00 70 FE 17 45 DE 01 00 00 
{274} normal block at 0x000001DE45185CF0, 16 bytes long.
 Data: < n E&#222;           > 00 6E 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DE45186420, 16 bytes long.
 Data: <&#216;m E&#222;           > D8 6D 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE45180770, 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 0x000001DE45186010, 16 bytes long.
 Data: <&#176;m E&#222;           > B0 6D 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE4517FB10, 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 0x000001DE451866F0, 16 bytes long.
 Data: <&#248;l E&#222;           > F8 6C 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DE45186380, 16 bytes long.
 Data: <&#208;l E&#222;           > D0 6C 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE45186060, 16 bytes long.
 Data: <&#168;l E&#222;           > A8 6C 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE451860B0, 16 bytes long.
 Data: < l E&#222;           > 80 6C 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE45186970, 16 bytes long.
 Data: <Xl E&#222;           > 58 6C 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE45185C00, 16 bytes long.
 Data: <0l E&#222;           > 30 6C 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DE451861A0, 16 bytes long.
 Data: < V E&#222;           > 80 56 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE45185680, 40 bytes long.
 Data: <&#160;a E&#222;   &#176;&#145;&#232;F&#222;   > A0 61 18 45 DE 01 00 00 B0 91 E8 46 DE 01 00 00 
{260} normal block at 0x000001DE45185D40, 16 bytes long.
 Data: < l E&#222;           > 10 6C 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DE45186510, 16 bytes long.
 Data: <&#232;k E&#222;           > E8 6B 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE4517FCF0, 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 0x000001DE45186920, 16 bytes long.
 Data: <&#192;k E&#222;           > C0 6B 18 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DE45186BC0, 992 bytes long.
 Data: < i E&#222;   &#240;&#252; E&#222;   > 20 69 18 45 DE 01 00 00 F0 FC 17 45 DE 01 00 00 
{92} normal block at 0x000001DE4517F930, 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 0x000001DE4517B880, 16 bytes long.
 Data: <&#208;  E&#222;           > D0 06 17 45 DE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DE451706D0, 40 bytes long.
 Data: < &#184; E&#222;   0&#249; E&#222;   > 80 B8 17 45 DE 01 00 00 30 F9 17 45 DE 01 00 00 
{69} normal block at 0x000001DE4517AE80, 16 bytes long.
 Data: < &#234;" &#247;           > 80 EA 22 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DE4517ABB0, 16 bytes long.
 Data: <@&#233;" &#247;           > 40 E9 22 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE4517B240, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE4517B470, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE4517B600, 16 bytes long.
 Data: <P   &#247;           > 50 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DE4517AED0, 16 bytes long.
 Data: <0   &#247;           > 30 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DE4517B7E0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DE4517B2E0, 16 bytes long.
 Data: <    &#247;           > 10 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DE4517B6A0, 16 bytes long.
 Data: <p   &#247;           > 70 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DE4517B100, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 1D 07 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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