Task 38580708

Name JNK1_A28_A21_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-0-5-RND3641_1
Workunit 31545374
Created 11 Dec 2025, 17:19:02 UTC
Sent 11 Dec 2025, 17:19:03 UTC
Report deadline 16 Dec 2025, 17:19:03 UTC
Received 11 Dec 2025, 23:51:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 5 hours 32 min 55 sec
CPU time 5 hours 32 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.13 MB
Peak swap size 13.13 GB
Peak disk usage 3.50 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:25:39 (19476): wrapper (7.9.26016): starting
11:25:39 (19476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A21_0.pdb
QB_A28_A21_0.xml
QB_A28_A21_equil.pdb
QB_A28_A21.inpcrd
QB_A28_A21_input.yaml
QB_A28_A21_mdlambda.pdb
QB_A28_A21_min.pdb
QB_A28_A21_npt.pdb
QB_A28_A21_out_merged_nowater.pdb
QB_A28_A21.pdb
QB_A28_A21.prmtop
QB_A28_A21_sys.xml
QB_A28_A21_therm.pdb
run.bat
run.sh
11:25:42 (19476): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:25:42 (19476): 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 'M:\BOINC\slots\5\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 'M:\BOINC\slots\5\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
17:06:15 (19476): C:/Windows/system32/cmd.exe exited; CPU time 20024.203125
17:06:15 (19476): 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: 359381797 bytes.
Dumping objects ->
{3835538} normal block at 0x0000017BB3BC4AE0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835527} normal block at 0x0000017BB5ACF870, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835516} normal block at 0x0000017BB5AD0A70, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835505} normal block at 0x0000017BB5ACF990, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835494} normal block at 0x0000017BB5ACF810, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835463} normal block at 0x0000017BB3BC4CA0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835450} normal block at 0x0000017BB3BBDEA0, 8 bytes long.
 Data: <   &#180;{   > 00 00 0C B4 7B 01 00 00 
{3833967} normal block at 0x0000017BB3BBDD60, 8 bytes long.
 Data: <  &#190;&#179;{   > 10 9D BE B3 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017BB3BB0A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017BB3BB2570, 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 0x0000017BB3BC6050, 16 bytes long.
 Data: <&#216;i&#188;&#179;{           > D8 69 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017BB3BC65A0, 16 bytes long.
 Data: <&#176;i&#188;&#179;{           > B0 69 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017BB3BBF600, 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 0x0000017BB3BC5790, 16 bytes long.
 Data: < i&#188;&#179;{           > 88 69 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017BB3BC65F0, 16 bytes long.
 Data: <`i&#188;&#179;{           > 60 69 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017BB3BC6550, 16 bytes long.
 Data: <8i&#188;&#179;{           > 38 69 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017BB3BC5880, 16 bytes long.
 Data: < i&#188;&#179;{           > 10 69 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017BB3BC4920, 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 0x0000017BB3BC5830, 16 bytes long.
 Data: <&#168;&#238;&#186;&#179;{           > A8 EE BA B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017BB3BBFBA0, 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 0x0000017BB3BC5970, 16 bytes long.
 Data: < &#238;&#186;&#179;{           > 80 EE BA B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017BB3BC5C40, 16 bytes long.
 Data: <X&#238;&#186;&#179;{           > 58 EE BA B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017BB3BC5B00, 16 bytes long.
 Data: <0&#238;&#186;&#179;{           > 30 EE BA B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017BB3BC5E20, 16 bytes long.
 Data: < &#238;&#186;&#179;{           > 08 EE BA B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017BB3BC6460, 16 bytes long.
 Data: <&#224;&#237;&#186;&#179;{           > E0 ED BA B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017BB3BC62D0, 16 bytes long.
 Data: <&#184;&#237;&#186;&#179;{           > B8 ED BA B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017BB3BBF840, 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 0x0000017BB3BC5DD0, 16 bytes long.
 Data: < &#237;&#186;&#179;{           > 90 ED BA B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017BB3BAED90, 320 bytes long.
 Data: <&#208;]&#188;&#179;{   @&#248;&#187;&#179;{   > D0 5D BC B3 7B 01 00 00 40 F8 BB B3 7B 01 00 00 
{279} normal block at 0x0000017BB3BC59C0, 16 bytes long.
 Data: <&#240;h&#188;&#179;{           > F0 68 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017BB3BC5C90, 16 bytes long.
 Data: <&#200;h&#188;&#179;{           > C8 68 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017BB3BC02C0, 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 0x0000017BB3BC5740, 16 bytes long.
 Data: <&#160;h&#188;&#179;{           > A0 68 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017BB3BC01A0, 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 0x0000017BB3BC6280, 16 bytes long.
 Data: <&#232;g&#188;&#179;{           > E8 67 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017BB3BC56F0, 16 bytes long.
 Data: <&#192;g&#188;&#179;{           > C0 67 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017BB3BC5BA0, 16 bytes long.
 Data: < g&#188;&#179;{           > 98 67 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017BB3BC61E0, 16 bytes long.
 Data: <pg&#188;&#179;{           > 70 67 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017BB3BC6230, 16 bytes long.
 Data: <Hg&#188;&#179;{           > 48 67 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017BB3BC6190, 16 bytes long.
 Data: < g&#188;&#179;{           > 20 67 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017BB3BC5A60, 16 bytes long.
 Data: < M&#188;&#179;{           > 10 4D BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017BB3BC4D10, 40 bytes long.
 Data: <`Z&#188;&#179;{   &#160;L&#188;&#179;{   > 60 5A BC B3 7B 01 00 00 A0 4C BC B3 7B 01 00 00 
{265} normal block at 0x0000017BB3BC63C0, 16 bytes long.
 Data: < g&#188;&#179;{           > 00 67 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017BB3BC57E0, 16 bytes long.
 Data: <&#216;f&#188;&#179;{           > D8 66 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017BB3BBFAE0, 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 0x0000017BB3BC5F60, 16 bytes long.
 Data: <&#176;f&#188;&#179;{           > B0 66 BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017BB3BC66B0, 992 bytes long.
 Data: <`_&#188;&#179;{   &#224;&#250;&#187;&#179;{   > 60 5F BC B3 7B 01 00 00 E0 FA BB B3 7B 01 00 00 
{97} normal block at 0x0000017BB3BBFD20, 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 0x0000017BB3BBD720, 16 bytes long.
 Data: < M&#188;&#179;{           > 80 4D BC B3 7B 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000017BB3BC4D80, 40 bytes long.
 Data: < &#215;&#187;&#179;{    &#253;&#187;&#179;{   > 20 D7 BB B3 7B 01 00 00 20 FD BB B3 7B 01 00 00 
{74} normal block at 0x0000017BB3BBDA90, 16 bytes long.
 Data: < &#234;&#209;&#174;&#246;           > 80 EA D1 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017BB3BBDE00, 16 bytes long.
 Data: <@&#233;&#209;&#174;&#246;           > 40 E9 D1 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017BB3BBD810, 16 bytes long.
 Data: <&#248;W&#206;&#174;&#246;           > F8 57 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017BB3BBDC70, 16 bytes long.
 Data: <&#216;W&#206;&#174;&#246;           > D8 57 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017BB3BBD900, 16 bytes long.
 Data: <P &#206;&#174;&#246;           > 50 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017BB3BBD540, 16 bytes long.
 Data: <0 &#206;&#174;&#246;           > 30 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017BB3BBD270, 16 bytes long.
 Data: <&#224; &#206;&#174;&#246;           > E0 02 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017BB3BBD8B0, 16 bytes long.
 Data: <  &#206;&#174;&#246;           > 10 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017BB3BBD4F0, 16 bytes long.
 Data: <p &#206;&#174;&#246;           > 70 04 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017BB3BBDF90, 16 bytes long.
 Data: < &#192;&#204;&#174;&#246;           > 18 C0 CC AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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