Task 38611600

Name p38_A27_A14_r0_5-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND4686_1
Workunit 31564274
Created 15 Apr 2026, 21:19:18 UTC
Sent 15 Apr 2026, 21:19:32 UTC
Report deadline 20 Apr 2026, 21:19:32 UTC
Received 16 Apr 2026, 1:11:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633478
Run time 3 hours 48 min 55 sec
CPU time 3 hours 45 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,614.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.63 MB
Peak swap size 9.99 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:23:22 (30524): wrapper (7.9.26016): starting
23:23:22 (30524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
23:23:24 (30524): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:23:24 (30524): 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\1\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\1\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
03:11:05 (30524): C:/Windows/system32/cmd.exe exited; CPU time 13515.828125
03:11:05 (30524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 233723155 bytes.
Dumping objects ->
{3835282} normal block at 0x00000167572B53A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x00000167572B5330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x00000167572B4FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x00000167572B52C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000167572B56B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x00000167590F7080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001675731A5D0, 141 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) : {3835193} normal block at 0x00000167572ADF00, 8 bytes long.
 Data: <  zWg   > 00 00 7A 57 67 01 00 00 
{3834570} normal block at 0x000001675731A430, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000167572AD6E0, 8 bytes long.
 Data: < J Yg   > 80 4A 18 59 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000167572A1270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000167572A2450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000167572B6580, 16 bytes long.
 Data: <&#168;j+Wg           > A8 6A 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000167572B64E0, 16 bytes long.
 Data: < j+Wg           > 80 6A 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000167572B1900, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000167572B5810, 16 bytes long.
 Data: <Xj+Wg           > 58 6A 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000167572B57C0, 16 bytes long.
 Data: <0j+Wg           > 30 6A 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000167572B6260, 16 bytes long.
 Data: < j+Wg           > 08 6A 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000167572B6490, 16 bytes long.
 Data: <&#224;i+Wg           > E0 69 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000167572B5170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000167572B61C0, 16 bytes long.
 Data: <8 *Wg           > 38 07 2A 57 67 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000167572B0FA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000167572B6170, 16 bytes long.
 Data: <  *Wg           > 10 07 2A 57 67 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000167572B6120, 16 bytes long.
 Data: <&#232; *Wg           > E8 06 2A 57 67 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000167572B5B30, 16 bytes long.
 Data: <&#192; *Wg           > C0 06 2A 57 67 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000167572B6210, 16 bytes long.
 Data: <  *Wg           > 98 06 2A 57 67 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000167572B5AE0, 16 bytes long.
 Data: <p *Wg           > 70 06 2A 57 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000167572B60D0, 16 bytes long.
 Data: <H *Wg           > 48 06 2A 57 67 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000167572B1CC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000167572B6440, 16 bytes long.
 Data: <  *Wg           > 20 06 2A 57 67 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000167572A0620, 320 bytes long.
 Data: <@d+Wg   &#192; +Wg   > 40 64 2B 57 67 01 00 00 C0 1C 2B 57 67 01 00 00 
{276} normal block at 0x00000167572B65D0, 16 bytes long.
 Data: <&#192;i+Wg           > C0 69 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000167572B63F0, 16 bytes long.
 Data: < i+Wg           > 98 69 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000167572B1000, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000167572B6080, 16 bytes long.
 Data: <pi+Wg           > 70 69 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000167572B12A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000167572B58B0, 16 bytes long.
 Data: <&#184;h+Wg           > B8 68 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000167572B63A0, 16 bytes long.
 Data: < h+Wg           > 90 68 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000167572B5E00, 16 bytes long.
 Data: <hh+Wg           > 68 68 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000167572B59A0, 16 bytes long.
 Data: <@h+Wg           > 40 68 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000167572B6300, 16 bytes long.
 Data: < h+Wg           > 18 68 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000167572B5F90, 16 bytes long.
 Data: <&#240;g+Wg           > F0 67 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000167572B5EF0, 16 bytes long.
 Data: < Q+Wg           > 00 51 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000167572B5100, 40 bytes long.
 Data: <&#240;^+Wg    p Yg   > F0 5E 2B 57 67 01 00 00 80 70 0F 59 67 01 00 00 
{262} normal block at 0x00000167572B6030, 16 bytes long.
 Data: <&#208;g+Wg           > D0 67 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000167572B5FE0, 16 bytes long.
 Data: <&#168;g+Wg           > A8 67 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000167572B1960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000167572B5C70, 16 bytes long.
 Data: < g+Wg           > 80 67 2B 57 67 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000167572B6780, 992 bytes long.
 Data: <p\+Wg   ` +Wg   > 70 5C 2B 57 67 01 00 00 60 19 2B 57 67 01 00 00 
{94} normal block at 0x00000167572B1840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000167572AD5A0, 16 bytes long.
 Data: <p&#198;)Wg           > 70 C6 29 57 67 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001675729C670, 40 bytes long.
 Data: <&#160;&#213;*Wg   @ +Wg   > A0 D5 2A 57 67 01 00 00 40 18 2B 57 67 01 00 00 
{71} normal block at 0x00000167572AD550, 16 bytes long.
 Data: < &#234;&#208;&#203;&#246;           > 80 EA D0 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000167572AD410, 16 bytes long.
 Data: <@&#233;&#208;&#203;&#246;           > 40 E9 D0 CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000167572AD3C0, 16 bytes long.
 Data: <&#248;W&#205;&#203;&#246;           > F8 57 CD CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000167572AD690, 16 bytes long.
 Data: <&#216;W&#205;&#203;&#246;           > D8 57 CD CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000167572AD640, 16 bytes long.
 Data: <P &#205;&#203;&#246;           > 50 04 CD CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000167572ADD20, 16 bytes long.
 Data: <0 &#205;&#203;&#246;           > 30 04 CD CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000167572ADE10, 16 bytes long.
 Data: <&#224; &#205;&#203;&#246;           > E0 02 CD CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000167572ADEB0, 16 bytes long.
 Data: <  &#205;&#203;&#246;           > 10 04 CD CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000167572AD2D0, 16 bytes long.
 Data: <p &#205;&#203;&#246;           > 70 04 CD CB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000167572ADCD0, 16 bytes long.
 Data: < &#192;&#203;&#203;&#246;           > 18 C0 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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