Task 38601822

Name p38_A04_A15_r0_3-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND4182_0
Workunit 31556325
Created 9 Apr 2026, 18:08:50 UTC
Sent 9 Apr 2026, 18:08:56 UTC
Report deadline 14 Apr 2026, 18:08:56 UTC
Received 10 Apr 2026, 1:25:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598225
Run time 7 hours 14 min 10 sec
CPU time 7 hours 13 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,948.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.27 MB
Peak swap size 6.88 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:12:14 (190424): wrapper (7.9.26016): starting
14:12:14 (190424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
14:12:15 (190424): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:12:15 (190424): 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
21:25:25 (190424): C:/Windows/system32/cmd.exe exited; CPU time 25995.984375
21:25:25 (190424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
658 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: 413216133 bytes.
Dumping objects ->
{3835316} normal block at 0x000001BD1B615F20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001BD197E7530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001BD197E7450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000001BD197E7370, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001BD197E75A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000001BD1B5B8150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001BD197DAAA0, 201 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) : {3835227} normal block at 0x000001BD197DE130, 8 bytes long.
 Data: <  &#203; &#189;   > 00 00 CB 19 BD 01 00 00 
{3834584} normal block at 0x000001BD197DBCB0, 201 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001BD197DDAF0, 8 bytes long.
 Data: <&#192;&#217;| &#189;   > C0 D9 7C 19 BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BD197D1790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BD197D1B20, 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 0x000001BD197E8150, 16 bytes long.
 Data: < &#137;~ &#189;           > 98 89 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BD197E7E30, 16 bytes long.
 Data: <p&#137;~ &#189;           > 70 89 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BD197DFDC0, 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 0x000001BD197E79D0, 16 bytes long.
 Data: <H&#137;~ &#189;           > 48 89 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BD197E8100, 16 bytes long.
 Data: < &#137;~ &#189;           > 20 89 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BD197E7CF0, 16 bytes long.
 Data: <&#248; ~ &#189;           > F8 88 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BD197E80B0, 16 bytes long.
 Data: <&#208; ~ &#189;           > D0 88 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BD197E6F80, 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 0x000001BD197E8330, 16 bytes long.
 Data: <&#248;+} &#189;           > F8 2B 7D 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BD197DF700, 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 0x000001BD197E7700, 16 bytes long.
 Data: <&#208;+} &#189;           > D0 2B 7D 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BD197E7E80, 16 bytes long.
 Data: <&#168;+} &#189;           > A8 2B 7D 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BD197E7840, 16 bytes long.
 Data: < +} &#189;           > 80 2B 7D 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BD197E7930, 16 bytes long.
 Data: <X+} &#189;           > 58 2B 7D 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BD197E85B0, 16 bytes long.
 Data: <0+} &#189;           > 30 2B 7D 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BD197E7CA0, 16 bytes long.
 Data: < +} &#189;           > 08 2B 7D 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BD197E0240, 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 0x000001BD197E84C0, 16 bytes long.
 Data: <&#224;*} &#189;           > E0 2A 7D 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BD197D2AE0, 320 bytes long.
 Data: <&#192;&#132;~ &#189;   @ ~ &#189;   > C0 84 7E 19 BD 01 00 00 40 02 7E 19 BD 01 00 00 
{275} normal block at 0x000001BD197E81A0, 16 bytes long.
 Data: <&#176; ~ &#189;           > B0 88 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BD197E8060, 16 bytes long.
 Data: <  ~ &#189;           > 88 88 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BD197DFAC0, 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 0x000001BD197E7F70, 16 bytes long.
 Data: <` ~ &#189;           > 60 88 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BD197DFE80, 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 0x000001BD197E7DE0, 16 bytes long.
 Data: <&#168;&#135;~ &#189;           > A8 87 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BD197E7BB0, 16 bytes long.
 Data: < &#135;~ &#189;           > 80 87 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BD197E7F20, 16 bytes long.
 Data: <X&#135;~ &#189;           > 58 87 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BD197E78E0, 16 bytes long.
 Data: <0&#135;~ &#189;           > 30 87 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BD197E7B60, 16 bytes long.
 Data: < &#135;~ &#189;           > 08 87 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BD197E7D90, 16 bytes long.
 Data: <&#224;&#134;~ &#189;           > E0 86 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BD197E76B0, 16 bytes long.
 Data: <&#176;q~ &#189;           > B0 71 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BD197E71B0, 40 bytes long.
 Data: <&#176;v~ &#189;   P [ &#189;   > B0 76 7E 19 BD 01 00 00 50 81 5B 1B BD 01 00 00 
{261} normal block at 0x000001BD197E8470, 16 bytes long.
 Data: <&#192;&#134;~ &#189;           > C0 86 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BD197E82E0, 16 bytes long.
 Data: < &#134;~ &#189;           > 98 86 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BD197DFB20, 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 0x000001BD197E7C50, 16 bytes long.
 Data: <p&#134;~ &#189;           > 70 86 7E 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BD197E8670, 992 bytes long.
 Data: <P|~ &#189;    &#251;} &#189;   > 50 7C 7E 19 BD 01 00 00 20 FB 7D 19 BD 01 00 00 
{93} normal block at 0x000001BD197E0060, 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 0x000001BD197DD500, 16 bytes long.
 Data: < &#213;| &#189;           > 90 D5 7C 19 BD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BD197CD590, 40 bytes long.
 Data: < &#213;} &#189;   ` ~ &#189;   > 00 D5 7D 19 BD 01 00 00 60 00 7E 19 BD 01 00 00 
{70} normal block at 0x000001BD197DDFA0, 16 bytes long.
 Data: < &#234;&#236;U&#247;           > 80 EA EC 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BD197DE180, 16 bytes long.
 Data: <@&#233;&#236;U&#247;           > 40 E9 EC 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BD197DDEB0, 16 bytes long.
 Data: <&#248;W&#233;U&#247;           > F8 57 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BD197DDCD0, 16 bytes long.
 Data: <&#216;W&#233;U&#247;           > D8 57 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BD197DD7D0, 16 bytes long.
 Data: <P &#233;U&#247;           > 50 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BD197DDC30, 16 bytes long.
 Data: <0 &#233;U&#247;           > 30 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BD197DDB90, 16 bytes long.
 Data: <&#224; &#233;U&#247;           > E0 02 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BD197DDAA0, 16 bytes long.
 Data: <  &#233;U&#247;           > 10 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BD197DD910, 16 bytes long.
 Data: <p &#233;U&#247;           > 70 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BD197DD8C0, 16 bytes long.
 Data: < &#192;&#231;U&#247;           > 18 C0 E7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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