Task 38622604

Name CDK2_A03_A04_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND8505_1
Workunit 31573336
Created 20 Apr 2026, 20:15:15 UTC
Sent 20 Apr 2026, 20:15:20 UTC
Report deadline 25 Apr 2026, 20:15:20 UTC
Received 21 Apr 2026, 10:28:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 6 hours 12 min 17 sec
CPU time 4 hours 36 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 839.71 MB
Peak swap size 13.11 GB
Peak disk usage 3.47 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:15:57 (45164): wrapper (7.9.26016): starting
06:15:57 (45164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
06:15:58 (45164): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:15:58 (45164): 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\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 'C:\ProgramData\BOINC\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
12:27:37 (45164): C:/Windows/system32/cmd.exe exited; CPU time 16587.765625
12:27:37 (45164): 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: 242520743 bytes.
Dumping objects ->
{3835252} normal block at 0x00000293F0340CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000293F0340DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000293F0341170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x00000293F0340AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x00000293F0340C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x00000293F043C630, 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) : {3835164} normal block at 0x00000293EE70C240, 8 bytes long.
 Data: <  m&#238;&#147;   > 00 00 6D EE 93 02 00 00 
{3833959} normal block at 0x00000293EE70CBF0, 8 bytes long.
 Data: < ^o&#238;&#147;   > 20 5E 6F EE 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000293EE70B110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000293EE70D8A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000293EE70C1F0, 16 bytes long.
 Data: < &#212;p&#238;&#147;           > 88 D4 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000293EE70CCE0, 16 bytes long.
 Data: <`&#212;p&#238;&#147;           > 60 D4 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000293EE706E10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000293EE70CC90, 16 bytes long.
 Data: <8&#212;p&#238;&#147;           > 38 D4 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000293EE70CB00, 16 bytes long.
 Data: < &#212;p&#238;&#147;           > 10 D4 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000293EE70CAB0, 16 bytes long.
 Data: <&#232;&#211;p&#238;&#147;           > E8 D3 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000293EE70CA60, 16 bytes long.
 Data: <&#192;&#211;p&#238;&#147;           > C0 D3 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000293EE7082C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000293EE70C8D0, 16 bytes long.
 Data: <xjo&#238;&#147;           > 78 6A 6F EE 93 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000293EE707290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000293EE70CA10, 16 bytes long.
 Data: <Pjo&#238;&#147;           > 50 6A 6F EE 93 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000293EE70C880, 16 bytes long.
 Data: <(jo&#238;&#147;           > 28 6A 6F EE 93 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000293EE70C7E0, 16 bytes long.
 Data: < jo&#238;&#147;           > 00 6A 6F EE 93 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000293EE70C740, 16 bytes long.
 Data: <&#216;io&#238;&#147;           > D8 69 6F EE 93 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000293EE70C6A0, 16 bytes long.
 Data: <&#176;io&#238;&#147;           > B0 69 6F EE 93 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000293EE70CFB0, 16 bytes long.
 Data: < io&#238;&#147;           > 88 69 6F EE 93 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000293EE706CF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000293EE70CC40, 16 bytes long.
 Data: <`io&#238;&#147;           > 60 69 6F EE 93 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000293EE6F6960, 320 bytes long.
 Data: <@&#204;p&#238;&#147;   &#240;lp&#238;&#147;   > 40 CC 70 EE 93 02 00 00 F0 6C 70 EE 93 02 00 00 
{275} normal block at 0x00000293EE70CB50, 16 bytes long.
 Data: <&#160;&#211;p&#238;&#147;           > A0 D3 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000293EE70C600, 16 bytes long.
 Data: <x&#211;p&#238;&#147;           > 78 D3 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000293EE706F30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000293EE70C5B0, 16 bytes long.
 Data: <P&#211;p&#238;&#147;           > 50 D3 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000293EE706990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000293EE70CDD0, 16 bytes long.
 Data: < &#210;p&#238;&#147;           > 98 D2 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000293EE70C790, 16 bytes long.
 Data: <p&#210;p&#238;&#147;           > 70 D2 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000293EE70C9C0, 16 bytes long.
 Data: <H&#210;p&#238;&#147;           > 48 D2 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000293EE70CD80, 16 bytes long.
 Data: < &#210;p&#238;&#147;           > 20 D2 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000293EE70C510, 16 bytes long.
 Data: <&#248;&#209;p&#238;&#147;           > F8 D1 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000293EE70C4C0, 16 bytes long.
 Data: <&#208;&#209;p&#238;&#147;           > D0 D1 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000293EE70CE70, 16 bytes long.
 Data: <&#240;&#132;p&#238;&#147;           > F0 84 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000293EE7084F0, 40 bytes long.
 Data: <p&#206;p&#238;&#147;   0&#198;C&#240;&#147;   > 70 CE 70 EE 93 02 00 00 30 C6 43 F0 93 02 00 00 
{261} normal block at 0x00000293EE70C970, 16 bytes long.
 Data: <&#176;&#209;p&#238;&#147;           > B0 D1 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000293EE70C470, 16 bytes long.
 Data: < &#209;p&#238;&#147;           > 88 D1 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000293EE707050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000293EE70D050, 16 bytes long.
 Data: <`&#209;p&#238;&#147;           > 60 D1 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000293EE70D160, 992 bytes long.
 Data: <P&#208;p&#238;&#147;   Ppp&#238;&#147;   > 50 D0 70 EE 93 02 00 00 50 70 70 EE 93 02 00 00 
{93} normal block at 0x00000293EE706B70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000293EE700840, 16 bytes long.
 Data: <&#208;&#133;p&#238;&#147;           > D0 85 70 EE 93 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000293EE7085D0, 40 bytes long.
 Data: <@ p&#238;&#147;   pkp&#238;&#147;   > 40 08 70 EE 93 02 00 00 70 6B 70 EE 93 02 00 00 
{70} normal block at 0x00000293EE700610, 16 bytes long.
 Data: < &#234;&#219;&#204;&#247;           > 80 EA DB CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000293EE6FFD50, 16 bytes long.
 Data: <@&#233;&#219;&#204;&#247;           > 40 E9 DB CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000293EE7002F0, 16 bytes long.
 Data: <&#248;W&#216;&#204;&#247;           > F8 57 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000293EE7000C0, 16 bytes long.
 Data: <&#216;W&#216;&#204;&#247;           > D8 57 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000293EE700070, 16 bytes long.
 Data: <P &#216;&#204;&#247;           > 50 04 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000293EE6FFF80, 16 bytes long.
 Data: <0 &#216;&#204;&#247;           > 30 04 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000293EE6FFCB0, 16 bytes long.
 Data: <&#224; &#216;&#204;&#247;           > E0 02 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000293EE6FFDA0, 16 bytes long.
 Data: <  &#216;&#204;&#247;           > 10 04 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000293EE7006B0, 16 bytes long.
 Data: <p &#216;&#204;&#247;           > 70 04 D8 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000293EE700660, 16 bytes long.
 Data: < &#192;&#214;&#204;&#247;           > 18 C0 D6 CC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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