Task 38581211

Name PFKFB3_A27_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3545_0
Workunit 31545737
Created 12 Dec 2025, 10:39:08 UTC
Sent 12 Dec 2025, 10:39:21 UTC
Report deadline 17 Dec 2025, 10:39:21 UTC
Received 17 Dec 2025, 16:38:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620132
Run time 1 days 6 hours 44 min 23 sec
CPU time 1 days 3 hours 25 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,741.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.54 MB
Peak swap size 3.95 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
17:52:03 (11060): wrapper (7.9.26016): starting
17:52:03 (11060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A11_0.pdb
QB_A27_A11_0.xml
QB_A27_A11_equil.pdb
QB_A27_A11.inpcrd
QB_A27_A11_input.yaml
QB_A27_A11_mdlambda.pdb
QB_A27_A11_min.pdb
QB_A27_A11_npt.pdb
QB_A27_A11.pdb
QB_A27_A11.prmtop
QB_A27_A11_sys.xml
QB_A27_A11_therm.pdb
run.bat
run.sh
17:52:07 (11060): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:52:07 (11060): 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\2\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\2\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
00:37:21 (11060): C:/Windows/system32/cmd.exe exited; CPU time 98701.937500
00:37:21 (11060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 1117882387 bytes.
Dumping objects ->
{3835307} normal block at 0x00000194B0306C90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x00000194B0306980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x00000194B0306C20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x00000194B0306D00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000194B0306210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x00000194B1DC2D60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x00000194B1DDC350, 102 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) : {3835218} normal block at 0x00000194B02D70D0, 8 bytes long.
 Data: <  *&#176;&#148;   > 00 00 2A B0 94 01 00 00 
{3834568} normal block at 0x00000194B1DDC8D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000194B02D6C70, 8 bytes long.
 Data: < !&#226;&#177;&#148;   > 90 21 E2 B1 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000194B02E09A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000194B02CDA10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000194B02E2700, 16 bytes long.
 Data: <X<.&#176;&#148;           > 58 3C 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000194B02E1D50, 16 bytes long.
 Data: <0<.&#176;&#148;           > 30 3C 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000194B02DC670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000194B02E1B20, 16 bytes long.
 Data: < <.&#176;&#148;           > 08 3C 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000194B02E19E0, 16 bytes long.
 Data: <&#224;;.&#176;&#148;           > E0 3B 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000194B02E1FD0, 16 bytes long.
 Data: <&#184;;.&#176;&#148;           > B8 3B 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000194B02E1CB0, 16 bytes long.
 Data: < ;.&#176;&#148;           > 90 3B 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000194B02DB580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000194B02E1990, 16 bytes long.
 Data: <&#216;Z,&#176;&#148;           > D8 5A 2C B0 94 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000194B02DC850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000194B02E2250, 16 bytes long.
 Data: <&#176;Z,&#176;&#148;           > B0 5A 2C B0 94 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000194B02E1F80, 16 bytes long.
 Data: < Z,&#176;&#148;           > 88 5A 2C B0 94 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000194B02E1C60, 16 bytes long.
 Data: <`Z,&#176;&#148;           > 60 5A 2C B0 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000194B02E1940, 16 bytes long.
 Data: <8Z,&#176;&#148;           > 38 5A 2C B0 94 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000194B02E2200, 16 bytes long.
 Data: < Z,&#176;&#148;           > 10 5A 2C B0 94 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000194B02E26B0, 16 bytes long.
 Data: <&#232;Y,&#176;&#148;           > E8 59 2C B0 94 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000194B02DC730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000194B02E22A0, 16 bytes long.
 Data: <&#192;Y,&#176;&#148;           > C0 59 2C B0 94 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000194B02C59C0, 320 bytes long.
 Data: <&#160;".&#176;&#148;   0&#199;-&#176;&#148;   > A0 22 2E B0 94 01 00 00 30 C7 2D B0 94 01 00 00 
{269} normal block at 0x00000194B02E2110, 16 bytes long.
 Data: <p;.&#176;&#148;           > 70 3B 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000194B02E1F30, 16 bytes long.
 Data: <H;.&#176;&#148;           > 48 3B 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000194B02DCA30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000194B02E1E90, 16 bytes long.
 Data: < ;.&#176;&#148;           > 20 3B 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000194B02DD2D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000194B02E1E40, 16 bytes long.
 Data: <h:.&#176;&#148;           > 68 3A 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000194B02E1A30, 16 bytes long.
 Data: <@:.&#176;&#148;           > 40 3A 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000194B02E2660, 16 bytes long.
 Data: < :.&#176;&#148;           > 18 3A 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000194B02E1C10, 16 bytes long.
 Data: <&#240;9.&#176;&#148;           > F0 39 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000194B02E24D0, 16 bytes long.
 Data: <&#200;9.&#176;&#148;           > C8 39 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000194B02E18A0, 16 bytes long.
 Data: <&#160;9.&#176;&#148;           > A0 39 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000194B02E1DA0, 16 bytes long.
 Data: <p&#178;-&#176;&#148;           > 70 B2 2D B0 94 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000194B02DB270, 40 bytes long.
 Data: <&#160; .&#176;&#148;   `-&#220;&#177;&#148;   > A0 1D 2E B0 94 01 00 00 60 2D DC B1 94 01 00 00 
{255} normal block at 0x00000194B02E18F0, 16 bytes long.
 Data: < 9.&#176;&#148;           > 80 39 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000194B02E2610, 16 bytes long.
 Data: <X9.&#176;&#148;           > 58 39 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000194B02DCD30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000194B02E22F0, 16 bytes long.
 Data: <09.&#176;&#148;           > 30 39 2E B0 94 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000194B02E3930, 992 bytes long.
 Data: <&#240;".&#176;&#148;   0&#205;-&#176;&#148;   > F0 22 2E B0 94 01 00 00 30 CD 2D B0 94 01 00 00 
{87} normal block at 0x00000194B02DCF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000194B02D68B0, 16 bytes long.
 Data: <@&#176;-&#176;&#148;           > 40 B0 2D B0 94 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000194B02DB040, 40 bytes long.
 Data: <&#176;h-&#176;&#148;   p&#207;-&#176;&#148;   > B0 68 2D B0 94 01 00 00 70 CF 2D B0 94 01 00 00 
{64} normal block at 0x00000194B02D6630, 16 bytes long.
 Data: < &#234;.e&#246;           > 80 EA 2E 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000194B02D6B30, 16 bytes long.
 Data: <@&#233;.e&#246;           > 40 E9 2E 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000194B02D6860, 16 bytes long.
 Data: <&#248;W+e&#246;           > F8 57 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000194B02D67C0, 16 bytes long.
 Data: <&#216;W+e&#246;           > D8 57 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000194B02D64A0, 16 bytes long.
 Data: <P +e&#246;           > 50 04 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000194B02D6A90, 16 bytes long.
 Data: <0 +e&#246;           > 30 04 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000194B02D69F0, 16 bytes long.
 Data: <&#224; +e&#246;           > E0 02 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000194B02D69A0, 16 bytes long.
 Data: <  +e&#246;           > 10 04 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000194B02D64F0, 16 bytes long.
 Data: <p +e&#246;           > 70 04 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000194B02D6590, 16 bytes long.
 Data: < &#192;)e&#246;           > 18 C0 29 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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