Task 38585037

Name JNK1_A30_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND7271_0
Workunit 31548489
Created 18 Dec 2025, 15:02:30 UTC
Sent 18 Dec 2025, 15:02:35 UTC
Report deadline 23 Dec 2025, 15:02:35 UTC
Received 18 Dec 2025, 19:08:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640941
Run time 3 hours 50 min 26 sec
CPU time 3 hours 50 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,360.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.91 MB
Peak swap size 19.02 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:07:05 (104492): wrapper (7.9.26016): starting
10:07:05 (104492): 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
10:07:07 (104492): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:07:07 (104492): 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\12\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\12\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
13:53:09 (104492): C:/Windows/system32/cmd.exe exited; CPU time 13826.437500
13:53:09 (104492): 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: 299306263 bytes.
Dumping objects ->
{3835203} normal block at 0x000001DB7B0F5490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001DB7B0F5420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001DB7B0F53B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000001DB7B0F51F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000001DB7B0F5180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x000001DB7CF179C0, 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) : {3835115} normal block at 0x000001DB7B0EDE20, 8 bytes long.
 Data: <   {&#219;   > 00 00 0A 7B DB 01 00 00 
{3833957} normal block at 0x000001DB7B0EDD30, 8 bytes long.
 Data: < &#214; {&#219;   > 00 D6 0D 7B DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DB7B0E1000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DB7B0E2290, 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 0x000001DB7B0F5BD0, 16 bytes long.
 Data: < k {&#219;           > 98 6B 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DB7B0F6760, 16 bytes long.
 Data: <pk {&#219;           > 70 6B 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DB7B0F0E60, 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 0x000001DB7B0F5D10, 16 bytes long.
 Data: <Hk {&#219;           > 48 6B 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB7B0F6210, 16 bytes long.
 Data: < k {&#219;           > 20 6B 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DB7B0F5EA0, 16 bytes long.
 Data: <&#248;j {&#219;           > F8 6A 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB7B0F5F90, 16 bytes long.
 Data: <&#208;j {&#219;           > D0 6A 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DB7B0F56C0, 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 0x000001DB7B0F59F0, 16 bytes long.
 Data: <&#232;&#236; {&#219;           > E8 EC 0D 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DB7B0F1400, 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 0x000001DB7B0F5A90, 16 bytes long.
 Data: <&#192;&#236; {&#219;           > C0 EC 0D 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB7B0F5B80, 16 bytes long.
 Data: < &#236; {&#219;           > 98 EC 0D 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB7B0F6710, 16 bytes long.
 Data: <p&#236; {&#219;           > 70 EC 0D 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB7B0F6800, 16 bytes long.
 Data: <H&#236; {&#219;           > 48 EC 0D 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DB7B0F5B30, 16 bytes long.
 Data: < &#236; {&#219;           > 20 EC 0D 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB7B0F66C0, 16 bytes long.
 Data: <&#248;&#235; {&#219;           > F8 EB 0D 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DB7B0F1460, 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 0x000001DB7B0F6620, 16 bytes long.
 Data: <&#208;&#235; {&#219;           > D0 EB 0D 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DB7B0DEBD0, 320 bytes long.
 Data: < f {&#219;   `  {&#219;   > 20 66 0F 7B DB 01 00 00 60 14 0F 7B DB 01 00 00 
{274} normal block at 0x000001DB7B0F6170, 16 bytes long.
 Data: <&#176;j {&#219;           > B0 6A 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB7B0F6670, 16 bytes long.
 Data: < j {&#219;           > 88 6A 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DB7B0F12E0, 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 0x000001DB7B0F5D60, 16 bytes long.
 Data: <`j {&#219;           > 60 6A 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DB7B0F0BC0, 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 0x000001DB7B0F6120, 16 bytes long.
 Data: <&#168;i {&#219;           > A8 69 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB7B0F5F40, 16 bytes long.
 Data: < i {&#219;           > 80 69 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB7B0F5DB0, 16 bytes long.
 Data: <Xi {&#219;           > 58 69 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB7B0F6260, 16 bytes long.
 Data: <0i {&#219;           > 30 69 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB7B0F59A0, 16 bytes long.
 Data: < i {&#219;           > 08 69 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DB7B0F5CC0, 16 bytes long.
 Data: <&#224;h {&#219;           > E0 68 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DB7B0F6580, 16 bytes long.
 Data: <PV {&#219;           > 50 56 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB7B0F5650, 40 bytes long.
 Data: < e {&#219;   &#192;y&#241;|&#219;   > 80 65 0F 7B DB 01 00 00 C0 79 F1 7C DB 01 00 00 
{260} normal block at 0x000001DB7B0F65D0, 16 bytes long.
 Data: <&#192;h {&#219;           > C0 68 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DB7B0F60D0, 16 bytes long.
 Data: < h {&#219;           > 98 68 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DB7B0F18E0, 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 0x000001DB7B0F6080, 16 bytes long.
 Data: <ph {&#219;           > 70 68 0F 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DB7B0F6870, 992 bytes long.
 Data: < ` {&#219;   &#224;  {&#219;   > 80 60 0F 7B DB 01 00 00 E0 18 0F 7B DB 01 00 00 
{92} normal block at 0x000001DB7B0F0D40, 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 0x000001DB7B0ED4C0, 16 bytes long.
 Data: < &#226; {&#219;           > 90 E2 0D 7B DB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DB7B0DE290, 40 bytes long.
 Data: <&#192;&#212; {&#219;   @  {&#219;   > C0 D4 0E 7B DB 01 00 00 40 0D 0F 7B DB 01 00 00 
{69} normal block at 0x000001DB7B0ED9C0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 9D 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DB7B0ED970, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 9D 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB7B0ED6A0, 16 bytes long.
 Data: <&#248;W&#154; &#246;           > F8 57 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB7B0ED880, 16 bytes long.
 Data: <&#216;W&#154; &#246;           > D8 57 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB7B0ED380, 16 bytes long.
 Data: <P &#154; &#246;           > 50 04 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB7B0ED240, 16 bytes long.
 Data: <0 &#154; &#246;           > 30 04 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB7B0EDCE0, 16 bytes long.
 Data: <&#224; &#154; &#246;           > E0 02 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB7B0ED920, 16 bytes long.
 Data: <  &#154; &#246;           > 10 04 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB7B0EDDD0, 16 bytes long.
 Data: <p &#154; &#246;           > 70 04 9A 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DB7B0EDAB0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 98 0A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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